------- LaFePO.scf0 -------- --------- :ITE387:387. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51528E+00 :EFG001: EFG = 1.57490 *10**21 V / m**2 V20 TOT/SRF= 1.36391 -0.07414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78745 0.00000 0.00000 -0.78745 0.00000 0.00000 0.00000 -0.78745 0.00000 0.00000 -0.78745 0.00000 0.00000 0.00000 1.57490 0.00000 0.00000 1.57490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.46631 *10**21 V / m**2 V20 TOT/SRF= -0.40384 -0.05003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23316 0.00000 0.00000 0.23316 0.00000 0.00000 0.00000 0.23316 0.00000 0.00000 0.23316 0.00000 0.00000 0.00000 -0.46631 0.00000 0.00000 -0.46631 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66615E+00 :EFG003: EFG = 1.22616 *10**21 V / m**2 V20 TOT/SRF= 1.06189 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61308 0.00000 0.00000 -0.61308 0.00000 0.00000 0.00000 -0.61308 0.00000 0.00000 -0.61308 0.00000 0.00000 0.00000 1.22616 0.00000 0.00000 1.22616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10415E+00 :EFG004: EFG = 1.12012 *10**21 V / m**2 V20 TOT/SRF= 0.97005 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56006 0.00000 0.00000 -0.56006 0.00000 0.00000 0.00000 -0.56006 0.00000 0.00000 -0.56006 0.00000 0.00000 0.00000 1.12012 0.00000 0.00000 1.12012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.100 0.000 0.000 447.100 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.961 0.000 0.000 919.961 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684310E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684310E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815155E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815155E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748636E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748636E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125619E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125619E-02 :DEN : DENSITY INTEGRALS = -15949.676535 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22500 -0.39646 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61768 0.22500 -0.84268 v5,v5c,v5x -1.21093 -0.39646 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35861 1.00382 -0.64521 v5,v5c,v5x 0.35861 1.00382 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184790 -3.3184790 -3.3133739 -3.3133739 -3.3045070 :EIG00006: -3.3033593 -1.6915638 -1.6741229 -0.7679561 -0.6603480 :EIG00011: -0.5032472 -0.5032472 -0.4785383 -0.4682213 -0.4682213 :EIG00016: -0.3798389 -0.2202496 -0.1125161 0.2689670 0.3086056 :EIG00021: 0.3145948 0.3305722 0.3305722 0.3436561 0.3436561 :EIG00026: 0.3573169 0.4010176 0.4065273 0.4065273 0.4521252 :EIG00031: 0.4521252 0.5173528 0.5504722 0.5811144 0.5853221 :EIG00036: 0.5853221 0.6052418 0.7367633 0.7877236 0.8007740 :EIG00041: 0.8007740 0.8124124 0.8751718 0.8800576 0.8892404 :EIG00046: 0.8892404 0.8987639 0.8987639 0.9005761 0.9022283 :EIG00051: 0.9105921 0.9105921 0.9147939 0.9193743 0.9239459 :EIG00056: 0.9239459 0.9549976 0.9734360 1.0000265 1.0323512 :EIG00061: 1.0556908 1.0892428 1.1239626 1.1239626 1.1247439 :EIG00066: 1.1299674 1.1299674 1.2249173 1.2981046 1.2981046 :EIG00071: 1.3101840 1.3895761 1.4508714 1.4508714 1.4802905 :EIG00076: 1.5034787 1.5182931 1.5730407 1.6779974 1.6779974 :EIG00081: 1.7020174 1.7509193 1.7509193 1.9063595 1.9476826 :EIG00086: 1.9476826 1.9626855 1.9910379 1.9910379 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383757 0.448846 2.00000000 :BAN00029: 29 0.401041 0.452670 2.00000000 :BAN00030: 30 0.424910 0.463041 2.00000000 :BAN00031: 31 0.452125 0.478150 2.00000000 :BAN00032: 32 0.464737 0.523271 2.00000000 :BAN00033: 33 0.491717 0.550472 2.00000000 :BAN00034: 34 0.493242 0.585758 1.99839777 :BAN00035: 35 0.521418 0.585758 1.99687364 :BAN00036: 36 0.530662 0.599470 1.77821829 :BAN00037: 37 0.550787 0.708146 0.12094876 :BAN00038: 38 0.552297 0.738347 0.10556155 :BAN00039: 39 0.627889 0.788822 0.00000000 :BAN00040: 40 0.628314 0.800774 0.00000000 :BAN00041: 41 0.791760 0.876791 0.00000000 :BAN00042: 42 0.812412 0.877996 0.00000000 :BAN00043: 43 0.856634 0.884008 0.00000000 Energy to separate low and high energystates: 0.16511 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08391 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65969 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866054 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3519 6.3789 6.1048 0.0247 2.0988 4.2801 0.0000 1.2449 1.2646 1.1257 2.4696 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4015 0.3197 0.4131 6.0144 0.5077 0.0196 0.4447 :VZZ001: EFG INSIDE SPHERE 1 = 1.844200 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.910131 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6931 0.0966 0.0100 0.5638 1.1292 0.0000 0.0159 0.0231 0.0219 0.0357 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1472 0.0178 -0.3349 0.0014 -1.4309 0.0004 -1.9311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.4178 1.6753 0.4140 0.0952 0.5020 0.0096 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.227291 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419646 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4938 0.0472 0.0133 1.4798 3.0140 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3955 4.3123 0.3256 0.0161 0.3712 0.0041 0.3578 :VZZ003: EFG INSIDE SPHERE 3 = 1.326864 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446686 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0042 0.3807 0.1630 1.6674 3.3368 0.0000 0.0449 0.0484 0.0937 0.1938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3542 0.2885 0.3499 0.3603 0.3483 0.1568 0.3775 :VZZ004: EFG INSIDE SPHERE 4 = 1.344823 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.347970643 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3686046893 = 26.0130870896 sum_i Sigma_oo(i)*n(i)/2= 80.9159157643 *n/2= 80.872077618 :EORB -0.661998368324 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212463900 Ry :2S 001: 2S -59.140071549 Ry :2PP001: 2P* -50.842016127 Ry :2P 001: 2P -49.924615023 Ry :3S 001: 3S -5.805379642 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.640 0.000 0.000 -398.640 :1S 002: 1S -152.080512382 Ry :2S 002: 2S -11.709676058 Ry :2PP002: 2P* -8.115049690 Ry :2P 002: 2P -8.047734266 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507881289 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.147 0.000 0.000 -792.147 :1S 004: 1S -2844.632013879 Ry :2S 004: 2S -451.616204544 Ry :2PP004: 2P* -425.830506503 Ry :2P 004: 2P -395.465155890 Ry :3S 004: 3S -95.621110696 Ry :3PP004: 3P* -84.755147907 Ry :3P 004: 3P -78.836666731 Ry :3DD004: 3D* -59.814817796 Ry :3D 004: 3D -58.548660461 Ry :4S 004: 4S -18.327253738 Ry :4PP004: 4P* -14.330465118 Ry :4P 004: 4P -13.072728042 Ry :4DD004: 4D* -6.524388148 Ry :4D 004: 4D -6.306285480 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.204834 0.000000 14883.117805 14889.322638 :RTO002: 2 12.233964 0.000000 2355.950277 2368.184241 :RTO003: 3 15.204902 0.000000 304.047028 319.251929 :RTO004: 4 321.396697 0.000000 350518.775498 350840.172195 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7149320 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645277 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9092006 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4196457 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438824 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301329 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668675 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056280 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189200 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435180 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0102378 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0032085 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005764 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002748 :DIS : CHARGE DISTANCE ( 0.0102378 for atom 1 spin 1) 0.0035743 :BIG check (qbig,qrms,qtot) 0.341D-02 0.380D-02 0.357D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73693 DISTAN 0.0027052 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0040098 :REDuction and DMIX in Broyd: 1.0920 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7300168 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668090 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057173 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189381 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435271 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.537715 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.460 0.000 0.000 48.460 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.814 0.000 0.000 127.814 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.460 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.814 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.460000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.814000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE388:388. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51516E+00 :EFG001: EFG = 1.57844 *10**21 V / m**2 V20 TOT/SRF= 1.36697 -0.07421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78922 0.00000 0.00000 -0.78922 0.00000 0.00000 0.00000 -0.78922 0.00000 0.00000 -0.78922 0.00000 0.00000 0.00000 1.57844 0.00000 0.00000 1.57844 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.46260 *10**21 V / m**2 V20 TOT/SRF= -0.40062 -0.05000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23130 0.00000 0.00000 0.23130 0.00000 0.00000 0.00000 0.23130 0.00000 0.00000 0.23130 0.00000 0.00000 0.00000 -0.46260 0.00000 0.00000 -0.46260 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22676 *10**21 V / m**2 V20 TOT/SRF= 1.06240 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61338 0.00000 0.00000 -0.61338 0.00000 0.00000 0.00000 -0.61338 0.00000 0.00000 -0.61338 0.00000 0.00000 0.00000 1.22676 0.00000 0.00000 1.22676 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10419E+00 :EFG004: EFG = 1.12593 *10**21 V / m**2 V20 TOT/SRF= 0.97508 0.00533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56297 0.00000 0.00000 -0.56297 0.00000 0.00000 0.00000 -0.56297 0.00000 0.00000 -0.56297 0.00000 0.00000 0.00000 1.12593 0.00000 0.00000 1.12593 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.019 0.000 0.000 448.019 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.042 0.000 0.000 919.042 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685307E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685307E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814739E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814739E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748629E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748629E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125617E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125617E-02 :DEN : DENSITY INTEGRALS = -15949.688244 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22506 -0.39655 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61762 0.22506 -0.84268 v5,v5c,v5x -1.21101 -0.39655 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35861 1.00382 -0.64521 v5,v5c,v5x 0.35861 1.00382 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184306 -3.3184306 -3.3133247 -3.3133247 -3.3044862 :EIG00006: -3.3033384 -1.6915200 -1.6740801 -0.7678994 -0.6602796 :EIG00011: -0.5031997 -0.5031997 -0.4785061 -0.4681751 -0.4681751 :EIG00016: -0.3798053 -0.2202893 -0.1125409 0.2689891 0.3085949 :EIG00021: 0.3146570 0.3306229 0.3306229 0.3436420 0.3436420 :EIG00026: 0.3573317 0.4010176 0.4065055 0.4065055 0.4521869 :EIG00031: 0.4521869 0.5173527 0.5504914 0.5811267 0.5853175 :EIG00036: 0.5853175 0.6052783 0.7367758 0.7877436 0.8007878 :EIG00041: 0.8007878 0.8124379 0.8751707 0.8801082 0.8892899 :EIG00046: 0.8892899 0.8988026 0.8988026 0.9006203 0.9022634 :EIG00051: 0.9106330 0.9106330 0.9147853 0.9194189 0.9239961 :EIG00056: 0.9239961 0.9550411 0.9734650 1.0000640 1.0323740 :EIG00061: 1.0557356 1.0892462 1.1239669 1.1239669 1.1247721 :EIG00066: 1.1299786 1.1299786 1.2249306 1.2981250 1.2981250 :EIG00071: 1.3102055 1.3895732 1.4508730 1.4508730 1.4802826 :EIG00076: 1.5034531 1.5182869 1.5730622 1.6779902 1.6779902 :EIG00081: 1.7019787 1.7509493 1.7509493 1.9063637 1.9476970 :EIG00086: 1.9476970 1.9626757 1.9910280 1.9910280 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383796 0.448827 2.00000000 :BAN00029: 29 0.401041 0.452710 2.00000000 :BAN00030: 30 0.424955 0.463043 2.00000000 :BAN00031: 31 0.452187 0.478155 2.00000000 :BAN00032: 32 0.464737 0.523273 2.00000000 :BAN00033: 33 0.491730 0.550491 2.00000000 :BAN00034: 34 0.493245 0.585754 1.99841876 :BAN00035: 35 0.521425 0.585754 1.99692979 :BAN00036: 36 0.530674 0.599485 1.77811215 :BAN00037: 37 0.550792 0.708160 0.12096420 :BAN00038: 38 0.552303 0.738359 0.10557510 :BAN00039: 39 0.627912 0.788837 0.00000000 :BAN00040: 40 0.628336 0.800788 0.00000000 :BAN00041: 41 0.791776 0.876840 0.00000000 :BAN00042: 42 0.812438 0.878038 0.00000000 :BAN00043: 43 0.856667 0.884048 0.00000000 Energy to separate low and high energystates: 0.16506 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08392 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65970 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.865897 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3519 6.3790 6.1045 0.0247 2.0988 4.2802 0.0000 1.2449 1.2645 1.1255 2.4696 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4015 0.3197 0.4131 6.0142 0.5078 0.0196 0.4447 :VZZ001: EFG INSIDE SPHERE 1 = 1.836198 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.910171 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1082 1.6931 0.0966 0.0100 0.5638 1.1292 0.0000 0.0159 0.0231 0.0219 0.0357 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4309 0.0004 -1.9311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.4178 1.6753 0.4140 0.0952 0.5020 0.0096 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.227623 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419571 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4937 0.0472 0.0133 1.4798 3.0139 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3955 4.3122 0.3256 0.0161 0.3713 0.0041 0.3579 :VZZ003: EFG INSIDE SPHERE 3 = 1.326926 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446681 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0042 0.3808 0.1630 1.6674 3.3368 0.0000 0.0449 0.0484 0.0937 0.1938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3542 0.2885 0.3498 0.3604 0.3483 0.1568 0.3775 :VZZ004: EFG INSIDE SPHERE 4 = 1.346201 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.346168508 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3686046893 = 26.0130870896 sum_i Sigma_oo(i)*n(i)/2= 80.9159157643 *n/2= 80.872077618 :EORB -0.661998368324 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212246084 Ry :2S 001: 2S -59.139877866 Ry :2PP001: 2P* -50.841816956 Ry :2P 001: 2P -49.924416380 Ry :3S 001: 3S -5.805331222 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.176 0.000 0.000 -399.176 :1S 002: 1S -152.080450237 Ry :2S 002: 2S -11.709643385 Ry :2PP002: 2P* -8.115014559 Ry :2P 002: 2P -8.047699267 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507797903 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.387 0.000 0.000 -791.387 :1S 004: 1S -2844.631962171 Ry :2S 004: 2S -451.616153338 Ry :2PP004: 2P* -425.830455207 Ry :2P 004: 2P -395.465104627 Ry :3S 004: 3S -95.621060279 Ry :3PP004: 3P* -84.755097445 Ry :3P 004: 3P -78.836616327 Ry :3DD004: 3D* -59.814767271 Ry :3D 004: 3D -58.548609952 Ry :4S 004: 4S -18.327205380 Ry :4PP004: 4P* -14.330416886 Ry :4P 004: 4P -13.072679971 Ry :4DD004: 4D* -6.524340448 Ry :4D 004: 4D -6.306237838 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.205361 0.000000 14883.114880 14889.320241 :RTO002: 2 12.233871 0.000000 2355.950010 2368.183881 :RTO003: 3 15.204815 0.000000 304.047016 319.251830 :RTO004: 4 321.396549 0.000000 350518.775232 350840.171781 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7153270 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643712 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9092399 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4195711 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438765 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7300168 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668090 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057173 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189381 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435271 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0096170 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0031632 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004981 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002603 :DIS : CHARGE DISTANCE ( 0.0096170 for atom 1 spin 1) 0.0033846 :BIG check (qbig,qrms,qtot) 0.321D-02 0.358D-02 0.338D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73678 DISTAN 0.0026283 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0038550 :REDuction and DMIX in Broyd: 1.0923 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9665 Expected 1.0000 Next 0.5250 All 0.9620 :INFO : Bounds 0.260D-01 0.200D+00 0.190D+00 0.260D-01 :DIRM : MEMORY 1/8 RESCALE 4.057 RED 0.966 PRED 1.000 NEXT 0.525 :INFO : DMIXM and Projections 0.260D-01 0.525D+00 :DIRP : |BROYD|= 0.195D-01 |PRATT|= 0.104D-02 ANGLE= 0.0 DEGREES :DIRB : |BROYD|= 0.810D-01 |PRATT|= 0.433D-02 ANGLE= 0.1 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7280117 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8656194 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9074328 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4192449 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436971 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.537694 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.843 0.000 0.000 48.843 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.655 0.000 0.000 127.655 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.843 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.655 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.843000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.655000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE389:389. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51306E+00 :EFG001: EFG = 1.64162 *10**21 V / m**2 V20 TOT/SRF= 1.42169 -0.07545 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82081 0.00000 0.00000 -0.82081 0.00000 0.00000 0.00000 -0.82081 0.00000 0.00000 -0.82081 0.00000 0.00000 0.00000 1.64162 0.00000 0.00000 1.64162 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33811E+00 :EFG002: EFG = -0.39225 *10**21 V / m**2 V20 TOT/SRF= -0.33970 -0.04937 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19613 0.00000 0.00000 0.19613 0.00000 0.00000 0.00000 0.19613 0.00000 0.00000 0.19613 0.00000 0.00000 0.00000 -0.39225 0.00000 0.00000 -0.39225 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66723E+00 :EFG003: EFG = 1.23802 *10**21 V / m**2 V20 TOT/SRF= 1.07216 -0.05362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61901 0.00000 0.00000 -0.61901 0.00000 0.00000 0.00000 -0.61901 0.00000 0.00000 -0.61901 0.00000 0.00000 0.00000 1.23802 0.00000 0.00000 1.23802 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10491E+00 :EFG004: EFG = 1.23694 *10**21 V / m**2 V20 TOT/SRF= 1.07122 0.00626 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61847 0.00000 0.00000 -0.61847 0.00000 0.00000 0.00000 -0.61847 0.00000 0.00000 -0.61847 0.00000 0.00000 0.00000 1.23694 0.00000 0.00000 1.23694 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 464.558 0.000 0.000 464.558 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 903.709 0.000 0.000 903.709 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4704166E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4704166E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808121E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808121E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748431E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748431E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125542E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125542E-02 :DEN : DENSITY INTEGRALS = -15949.895713 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22616 -0.39823 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61651 0.22616 -0.84267 v5,v5c,v5x -1.21255 -0.39823 -0.81432 :VZERY:v0,v0c,v0x -0.76714 0.00000 -0.76714 v5,v5c,v5x -0.76714 0.00000 -0.76714 :VZERX:v0,v0c,v0x 0.35858 1.00379 -0.64521 v5,v5c,v5x 0.35858 1.00379 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3176516 -3.3176516 -3.3125340 -3.3125340 -3.3042248 :EIG00006: -3.3030749 -1.6907246 -1.6733014 -0.7668963 -0.6590760 :EIG00011: -0.5023383 -0.5023383 -0.4779211 -0.4673357 -0.4673357 :EIG00016: -0.3792055 -0.2209962 -0.1129696 0.2693642 0.3083917 :EIG00021: 0.3157576 0.3315148 0.3315148 0.3433514 0.3433514 :EIG00026: 0.3575768 0.4009531 0.4060998 0.4060998 0.4532703 :EIG00031: 0.4532703 0.5172791 0.5507536 0.5812994 0.5851677 :EIG00036: 0.5851677 0.6058563 0.7370036 0.7880931 0.8010118 :EIG00041: 0.8010118 0.8129062 0.8751075 0.8810245 0.8901905 :EIG00046: 0.8901905 0.8995073 0.8995073 0.9014286 0.9029016 :EIG00051: 0.9113783 0.9113783 0.9146348 0.9202288 0.9249079 :EIG00056: 0.9249079 0.9558330 0.9739814 1.0007465 1.0327863 :EIG00061: 1.0565500 1.0892998 1.1240497 1.1240497 1.1252843 :EIG00066: 1.1301788 1.1301788 1.2251637 1.2984974 1.2984974 :EIG00071: 1.3105901 1.3895243 1.4509071 1.4509071 1.4801378 :EIG00076: 1.5030106 1.5181796 1.5734556 1.6778496 1.6778496 :EIG00081: 1.7012765 1.7514885 1.7514885 1.9064361 1.9479620 :EIG00086: 1.9479620 1.9624956 1.9908506 1.9908506 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.384050 0.449270 2.00000000 :BAN00029: 29 0.400977 0.453627 2.00000000 :BAN00030: 30 0.425767 0.463027 2.00000000 :BAN00031: 31 0.453270 0.478168 2.00000000 :BAN00032: 32 0.464671 0.523219 2.00000000 :BAN00033: 33 0.491928 0.550754 2.00000000 :BAN00034: 34 0.493222 0.585606 1.99882155 :BAN00035: 35 0.521471 0.585606 1.99790730 :BAN00036: 36 0.530830 0.599714 1.77627834 :BAN00037: 37 0.550850 0.708375 0.12122026 :BAN00038: 38 0.552360 0.738582 0.10577255 :BAN00039: 39 0.628238 0.789104 0.00000000 :BAN00040: 40 0.628656 0.801012 0.00000000 :BAN00041: 41 0.792050 0.877718 0.00000000 :BAN00042: 42 0.812906 0.878883 0.00000000 :BAN00043: 43 0.857266 0.884764 0.00000000 Energy to separate low and high energystates: 0.16428 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08408 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65979 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.863792 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3523 6.3797 6.1012 0.0247 2.0990 4.2808 0.0000 1.2452 1.2634 1.1227 2.4699 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1877 6.0595 -3.2701 0.0905 -0.1331 0.0051 -0.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4018 0.3203 0.4134 6.0106 0.5080 0.0196 0.4451 :VZZ001: EFG INSIDE SPHERE 1 = 1.685217 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.910590 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6931 0.0970 0.0100 0.5639 1.1292 0.0000 0.0159 0.0232 0.0220 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0267 -0.1478 0.0181 -0.3323 0.0014 -1.4306 0.0004 -1.9292 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0814 0.4178 1.6750 0.4143 0.0956 0.5020 0.0096 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.232902 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418292 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8607 4.4925 0.0471 0.0133 1.4794 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6638 0.1813 -0.5466 0.0310 -0.6220 0.0092 -0.6556 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3957 4.3112 0.3259 0.0161 0.3716 0.0041 0.3581 :VZZ003: EFG INSIDE SPHERE 3 = 1.327754 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446486 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3809 0.1629 1.6673 3.3366 0.0000 0.0449 0.0483 0.0937 0.1939 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6644 4.7156 -0.4822 0.0204 -0.5293 0.0062 -0.5536 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3543 0.2883 0.3498 0.3605 0.3485 0.1567 0.3777 :VZZ004: EFG INSIDE SPHERE 4 = 1.372480 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.316198654 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3686046893 = 26.0130870896 sum_i Sigma_oo(i)*n(i)/2= 80.9159157643 *n/2= 80.872077618 :EORB -0.661998368324 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.208492305 Ry :2S 001: 2S -59.136534787 Ry :2PP001: 2P* -50.838378526 Ry :2P 001: 2P -49.920987157 Ry :3S 001: 3S -5.804562203 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 408.677 0.000 0.000 -408.677 :1S 002: 1S -152.079225288 Ry :2S 002: 2S -11.708968963 Ry :2PP002: 2P* -8.114294206 Ry :2P 002: 2P -8.046981390 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.506353594 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 778.713 0.000 0.000 -778.713 :1S 004: 1S -2844.631023718 Ry :2S 004: 2S -451.615223495 Ry :2PP004: 2P* -425.829523798 Ry :2P 004: 2P -395.464173786 Ry :3S 004: 3S -95.620144043 Ry :3PP004: 3P* -84.754180424 Ry :3P 004: 3P -78.835700301 Ry :3DD004: 3D* -59.813849137 Ry :3D 004: 3D -58.547692123 Ry :4S 004: 4S -18.326325938 Ry :4PP004: 4P* -14.329539715 Ry :4P 004: 4P -13.071805721 Ry :4DD004: 4D* -6.523472934 Ry :4D 004: 4D -6.305371375 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.215158 0.000000 14883.063336 14889.278494 :RTO002: 2 12.231795 0.000000 2355.945008 2368.176803 :RTO003: 3 15.203371 0.000000 304.046833 319.250204 :RTO004: 4 321.393006 0.000000 350518.770526 350840.163532 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7216461 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8622637 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9096584 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4182921 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436818 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7280117 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8656194 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9074328 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4192449 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436971 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031492 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0020838 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0009214 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001685 :DIS : CHARGE DISTANCE ( 0.0031492 for atom 1 spin 1) 0.0015807 :BIG check (qbig,qrms,qtot) 0.105D-02 0.138D-02 0.158D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73389 DISTAN 0.0013260 :CHARG: CLM CHARGE TOTAL 6.14363 DISTAN 0.0018611 :REDuction and DMIX in Broyd: 1.0963 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.4938 Expected 0.5250 Next 0.9844 All 0.4841 :INFO : Bounds 0.520D-01 0.200D+00 0.102D+00 0.520D-01 :DIRM : MEMORY 2/8 RESCALE 4.023 RED 0.494 PRED 0.525 NEXT 0.984 :INFO : DMIXM and Projections 0.520D-01 0.984D+00 :DIRP : |BROYD|= 0.245D-02 |PRATT|= 0.104D-02 ANGLE= 15.5 DEGREES :DIRB : |BROYD|= 0.929D-02 |PRATT|= 0.419D-02 ANGLE= 29.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7281119 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8653419 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9076827 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4192114 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437080 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.537519 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 55.881 0.000 0.000 55.881 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 124.996 0.000 0.000 124.996 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 55.881 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 124.996 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 55.881000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 124.996000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE390:390. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51297E+00 :EFG001: EFG = 1.64137 *10**21 V / m**2 V20 TOT/SRF= 1.42146 -0.07548 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82068 0.00000 0.00000 -0.82068 0.00000 0.00000 0.00000 -0.82068 0.00000 0.00000 -0.82068 0.00000 0.00000 0.00000 1.64137 0.00000 0.00000 1.64137 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33816E+00 :EFG002: EFG = -0.38323 *10**21 V / m**2 V20 TOT/SRF= -0.33188 -0.04925 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19161 0.00000 0.00000 0.19161 0.00000 0.00000 0.00000 0.19161 0.00000 0.00000 0.19161 0.00000 0.00000 0.00000 -0.38323 0.00000 0.00000 -0.38323 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66722E+00 :EFG003: EFG = 1.23949 *10**21 V / m**2 V20 TOT/SRF= 1.07343 -0.05366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61975 0.00000 0.00000 -0.61975 0.00000 0.00000 0.00000 -0.61975 0.00000 0.00000 -0.61975 0.00000 0.00000 0.00000 1.23949 0.00000 0.00000 1.23949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10493E+00 :EFG004: EFG = 1.25304 *10**21 V / m**2 V20 TOT/SRF= 1.08516 0.00631 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.62652 0.00000 0.00000 -0.62652 0.00000 0.00000 0.00000 -0.62652 0.00000 0.00000 -0.62652 0.00000 0.00000 0.00000 1.25304 0.00000 0.00000 1.25304 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 464.730 0.000 0.000 464.730 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 906.066 0.000 0.000 906.066 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4705833E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4705833E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806503E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806503E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748305E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748305E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125414E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125414E-02 :DEN : DENSITY INTEGRALS = -15949.894617 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22612 -0.39831 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61655 0.22612 -0.84267 v5,v5c,v5x -1.21263 -0.39831 -0.81432 :VZERY:v0,v0c,v0x -0.76714 0.00000 -0.76714 v5,v5c,v5x -0.76714 0.00000 -0.76714 :VZERX:v0,v0c,v0x 0.35859 1.00381 -0.64522 v5,v5c,v5x 0.35859 1.00381 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3177733 -3.3177733 -3.3126559 -3.3126559 -3.3043961 :EIG00006: -3.3032463 -1.6907055 -1.6732800 -0.7669220 -0.6591226 :EIG00011: -0.5023198 -0.5023198 -0.4779080 -0.4673129 -0.4673129 :EIG00016: -0.3792086 -0.2209847 -0.1129295 0.2693397 0.3083777 :EIG00021: 0.3157309 0.3314907 0.3314907 0.3432995 0.3432995 :EIG00026: 0.3575374 0.4008635 0.4060783 0.4060783 0.4532267 :EIG00031: 0.4532267 0.5171667 0.5506352 0.5812308 0.5850660 :EIG00036: 0.5850660 0.6057546 0.7370145 0.7880876 0.8009905 :EIG00041: 0.8009905 0.8129295 0.8750489 0.8810404 0.8902159 :EIG00046: 0.8902159 0.8995310 0.8995310 0.9014586 0.9029265 :EIG00051: 0.9113999 0.9113999 0.9146385 0.9202473 0.9249307 :EIG00056: 0.9249307 0.9558574 0.9739837 1.0007648 1.0327928 :EIG00061: 1.0565712 1.0892832 1.1240606 1.1240606 1.1252959 :EIG00066: 1.1301801 1.1301801 1.2251549 1.2985122 1.2985122 :EIG00071: 1.3105851 1.3895319 1.4509205 1.4509205 1.4801457 :EIG00076: 1.5030437 1.5181917 1.5734723 1.6778290 1.6778290 :EIG00081: 1.7012605 1.7514939 1.7514939 1.9064355 1.9479766 :EIG00086: 1.9479766 1.9624838 1.9908524 1.9908524 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.384006 0.449224 2.00000000 :BAN00029: 29 0.400887 0.453591 2.00000000 :BAN00030: 30 0.425724 0.462930 2.00000000 :BAN00031: 31 0.453227 0.478067 2.00000000 :BAN00032: 32 0.464575 0.523100 2.00000000 :BAN00033: 33 0.491876 0.550635 2.00000000 :BAN00034: 34 0.493106 0.585506 1.99887054 :BAN00035: 35 0.521354 0.585506 1.99800951 :BAN00036: 36 0.530736 0.599659 1.77628550 :BAN00037: 37 0.550796 0.708342 0.12115884 :BAN00038: 38 0.552295 0.738586 0.10567560 :BAN00039: 39 0.628136 0.789092 0.00000000 :BAN00040: 40 0.628555 0.800990 0.00000000 :BAN00041: 41 0.792033 0.877736 0.00000000 :BAN00042: 42 0.812929 0.878903 0.00000000 :BAN00043: 43 0.857281 0.884783 0.00000000 Energy to separate low and high energystates: 0.16426 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08401 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65970 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.864893 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3524 6.3798 6.1022 0.0247 2.0990 4.2808 0.0000 1.2455 1.2635 1.1227 2.4706 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0975 -0.1877 6.0595 -3.2702 0.0906 -0.1330 0.0051 -0.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4018 0.3203 0.4133 6.0117 0.5079 0.0196 0.4450 :VZZ001: EFG INSIDE SPHERE 1 = 1.669100 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.910089 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1081 1.6927 0.0969 0.0100 0.5638 1.1290 0.0000 0.0159 0.0232 0.0220 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0266 -0.1478 0.0181 -0.3321 0.0014 -1.4306 0.0004 -1.9289 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0815 0.4178 1.6746 0.4143 0.0955 0.5019 0.0096 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.232129 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418419 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8607 4.4926 0.0471 0.0133 1.4794 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6639 0.1813 -0.5465 0.0310 -0.6220 0.0092 -0.6556 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3957 4.3113 0.3258 0.0161 0.3716 0.0041 0.3580 :VZZ003: EFG INSIDE SPHERE 3 = 1.327036 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446335 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3808 0.1629 1.6673 3.3366 0.0000 0.0449 0.0483 0.0937 0.1939 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6644 4.7156 -0.4822 0.0204 -0.5294 0.0062 -0.5537 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3543 0.2884 0.3497 0.3604 0.3485 0.1566 0.3776 :VZZ004: EFG INSIDE SPHERE 4 = 1.375172 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.319558977 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3686046893 = 26.0130870896 sum_i Sigma_oo(i)*n(i)/2= 80.9159157643 *n/2= 80.872077618 :EORB -0.661998368324 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.208677179 Ry :2S 001: 2S -59.136681522 Ry :2PP001: 2P* -50.838529713 Ry :2P 001: 2P -49.921137957 Ry :3S 001: 3S -5.804701070 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 408.436 0.000 0.000 -408.436 :1S 002: 1S -152.078982416 Ry :2S 002: 2S -11.708775782 Ry :2PP002: 2P* -8.114096856 Ry :2P 002: 2P -8.046784281 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.506451893 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 780.681 0.000 0.000 -780.681 :1S 004: 1S -2844.631003816 Ry :2S 004: 2S -451.615202824 Ry :2PP004: 2P* -425.829503288 Ry :2P 004: 2P -395.464153219 Ry :3S 004: 3S -95.620122061 Ry :3PP004: 3P* -84.754158505 Ry :3P 004: 3P -78.835678324 Ry :3DD004: 3D* -59.813827326 Ry :3D 004: 3D -58.547670290 Ry :4S 004: 4S -18.326303325 Ry :4PP004: 4P* -14.329517132 Ry :4P 004: 4P -13.071783157 Ry :4DD004: 4D* -6.523450461 Ry :4D 004: 4D -6.305348912 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.215905 0.000000 14883.064053 14889.279958 :RTO002: 2 12.230928 0.000000 2355.944546 2368.175474 :RTO003: 3 15.203586 0.000000 304.046888 319.250474 :RTO004: 4 321.391564 0.000000 350518.770704 350840.162268 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7204942 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8633647 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9091575 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4184187 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7281119 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8653419 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9076827 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4192114 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437080 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023750 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014139 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007550 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001830 :DIS : CHARGE DISTANCE ( 0.0023750 for atom 1 spin 1) 0.0011818 :BIG check (qbig,qrms,qtot) 0.792D-03 0.102D-02 0.118D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73346 DISTAN 0.0011463 :CHARG: CLM CHARGE TOTAL 6.14361 DISTAN 0.0015668 :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.8533 Expected 0.9844 Next 0.5199 All 0.8433 :INFO : Bounds 0.616D-01 0.200D+00 0.192D+00 0.616D-01 :DIRM : MEMORY 3/8 RESCALE 3.993 RED 0.853 PRED 0.984 NEXT 0.520 :INFO : DMIXM and Projections 0.616D-01 0.520D+00 :DIRP : |BROYD|= 0.110D-01 |PRATT|= 0.106D-02 ANGLE= 18.4 DEGREES :DIRB : |BROYD|= 0.421D-01 |PRATT|= 0.418D-02 ANGLE= 30.9 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7282906 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643832 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9086790 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190824 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437102 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.537752 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 56.294 0.000 0.000 56.294 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 125.385 0.000 0.000 125.385 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 56.294 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 125.385 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 56.294000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 125.385000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE391:391. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51277E+00 :EFG001: EFG = 1.63381 *10**21 V / m**2 V20 TOT/SRF= 1.41492 -0.07545 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81690 0.00000 0.00000 -0.81690 0.00000 0.00000 0.00000 -0.81690 0.00000 0.00000 -0.81690 0.00000 0.00000 0.00000 1.63381 0.00000 0.00000 1.63381 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33844E+00 :EFG002: EFG = -0.34168 *10**21 V / m**2 V20 TOT/SRF= -0.29591 -0.04862 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.17084 0.00000 0.00000 0.17084 0.00000 0.00000 0.00000 0.17084 0.00000 0.00000 0.17084 0.00000 0.00000 0.00000 -0.34168 0.00000 0.00000 -0.34168 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66702E+00 :EFG003: EFG = 1.24601 *10**21 V / m**2 V20 TOT/SRF= 1.07908 -0.05386 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.62301 0.00000 0.00000 -0.62301 0.00000 0.00000 0.00000 -0.62301 0.00000 0.00000 -0.62301 0.00000 0.00000 0.00000 1.24601 0.00000 0.00000 1.24601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10492E+00 :EFG004: EFG = 1.32772 *10**21 V / m**2 V20 TOT/SRF= 1.14984 0.00645 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66386 0.00000 0.00000 -0.66386 0.00000 0.00000 0.00000 -0.66386 0.00000 0.00000 -0.66386 0.00000 0.00000 0.00000 1.32772 0.00000 0.00000 1.32772 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 463.766 0.000 0.000 463.766 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.731 0.000 0.000 917.731 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4713082E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4713082E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2799715E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2799715E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747785E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747785E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124866E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124866E-02 :DEN : DENSITY INTEGRALS = -15949.898968 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22584 -0.39838 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61682 0.22584 -0.84266 v5,v5c,v5x -1.21273 -0.39838 -0.81435 :VZERY:v0,v0c,v0x -0.76713 0.00000 -0.76713 v5,v5c,v5x -0.76713 0.00000 -0.76713 :VZERX:v0,v0c,v0x 0.35864 1.00388 -0.64524 v5,v5c,v5x 0.35864 1.00388 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3178527 -3.3178527 -3.3127352 -3.3127352 -3.3046893 :EIG00006: -3.3035398 -1.6907289 -1.6732927 -0.7671336 -0.6594309 :EIG00011: -0.5023464 -0.5023464 -0.4779397 -0.4673195 -0.4673195 :EIG00016: -0.3792947 -0.2208433 -0.1126766 0.2692577 0.3084417 :EIG00021: 0.3155115 0.3313052 0.3313052 0.3432974 0.3432974 :EIG00026: 0.3574330 0.4008378 0.4061429 0.4061429 0.4529566 :EIG00031: 0.4529566 0.5170046 0.5505242 0.5811611 0.5849465 :EIG00036: 0.5849465 0.6057380 0.7370630 0.7881058 0.8010792 :EIG00041: 0.8010792 0.8129778 0.8750429 0.8809867 0.8902083 :EIG00046: 0.8902083 0.8995312 0.8995312 0.9014775 0.9029469 :EIG00051: 0.9113870 0.9113870 0.9146785 0.9202187 0.9249152 :EIG00056: 0.9249152 0.9558716 0.9739474 1.0007687 1.0327801 :EIG00061: 1.0565633 1.0892470 1.1241123 1.1241123 1.1253017 :EIG00066: 1.1301607 1.1301607 1.2251169 1.2985625 1.2985625 :EIG00071: 1.3105468 1.3895813 1.4509821 1.4509821 1.4803218 :EIG00076: 1.5032452 1.5182824 1.5734921 1.6778037 1.6778037 :EIG00081: 1.7012846 1.7514821 1.7514821 1.9064643 1.9480337 :EIG00086: 1.9480337 1.9624518 1.9908931 1.9908931 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.384000 0.448989 2.00000000 :BAN00029: 29 0.400862 0.453356 2.00000000 :BAN00030: 30 0.425512 0.462810 2.00000000 :BAN00031: 31 0.452957 0.477983 2.00000000 :BAN00032: 32 0.464465 0.522921 2.00000000 :BAN00033: 33 0.491851 0.550524 2.00000000 :BAN00034: 34 0.492951 0.585385 1.99895647 :BAN00035: 35 0.521214 0.585385 1.99818650 :BAN00036: 36 0.530636 0.599609 1.77651010 :BAN00037: 37 0.550793 0.708365 0.12094524 :BAN00038: 38 0.552266 0.738629 0.10540169 :BAN00039: 39 0.628080 0.789165 0.00000000 :BAN00040: 40 0.628499 0.801079 0.00000000 :BAN00041: 41 0.792120 0.877700 0.00000000 :BAN00042: 42 0.812978 0.878874 0.00000000 :BAN00043: 43 0.857303 0.884783 0.00000000 Energy to separate low and high energystates: 0.16434 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08395 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65963 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867070 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3525 6.3798 6.1043 0.0247 2.0990 4.2808 0.0000 1.2463 1.2637 1.1223 2.4721 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0975 -0.1875 6.0595 -3.2703 0.0907 -0.1328 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4017 0.3203 0.4132 6.0136 0.5077 0.0196 0.4449 :VZZ001: EFG INSIDE SPHERE 1 = 1.609033 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.908614 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6915 0.0969 0.0100 0.5634 1.1281 0.0000 0.0159 0.0232 0.0220 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0263 -0.1476 0.0181 -0.3315 0.0014 -1.4309 0.0004 -1.9277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0816 0.4177 1.6734 0.4142 0.0955 0.5017 0.0096 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.233284 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419106 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8607 4.4933 0.0471 0.0133 1.4797 3.0136 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6642 0.1814 -0.5465 0.0310 -0.6221 0.0092 -0.6557 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3956 4.3119 0.3258 0.0161 0.3715 0.0041 0.3580 :VZZ003: EFG INSIDE SPHERE 3 = 1.323671 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446027 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0040 0.3806 0.1628 1.6673 3.3366 0.0000 0.0449 0.0483 0.0937 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6644 4.7155 -0.4822 0.0204 -0.5297 0.0062 -0.5539 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3542 0.2885 0.3497 0.3602 0.3485 0.1565 0.3774 :VZZ004: EFG INSIDE SPHERE 4 = 1.382994 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.325467371 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3686046893 = 26.0130870896 sum_i Sigma_oo(i)*n(i)/2= 80.9159157643 *n/2= 80.872077618 :EORB -0.661998368324 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.208886617 Ry :2S 001: 2S -59.136730104 Ry :2PP001: 2P* -50.838595075 Ry :2P 001: 2P -49.921201905 Ry :3S 001: 3S -5.804842370 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 406.118 0.000 0.000 -406.118 :1S 002: 1S -152.077970881 Ry :2S 002: 2S -11.707944625 Ry :2PP002: 2P* -8.113250485 Ry :2P 002: 2P -8.045938804 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.506962872 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.357 0.000 0.000 -790.357 :1S 004: 1S -2844.631055722 Ry :2S 004: 2S -451.615250176 Ry :2PP004: 2P* -425.829551614 Ry :2P 004: 2P -395.464201198 Ry :3S 004: 3S -95.620160613 Ry :3PP004: 3P* -84.754197504 Ry :3P 004: 3P -78.835716847 Ry :3DD004: 3D* -59.813867090 Ry :3D 004: 3D -58.547709890 Ry :4S 004: 4S -18.326331194 Ry :4PP004: 4P* -14.329544655 Ry :4P 004: 4P -13.071810151 Ry :4DD004: 4D* -6.523476480 Ry :4D 004: 4D -6.305374757 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.218217 0.000000 14883.064338 14889.282556 :RTO002: 2 12.227433 0.000000 2355.942874 2368.170306 :RTO003: 3 15.204503 0.000000 304.047106 319.251609 :RTO004: 4 321.388277 0.000000 350518.772533 350840.160810 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183326 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8655416 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9076822 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191058 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432228 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7282906 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643832 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9086790 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190824 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437102 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025263 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008609 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000450 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003496 :DIS : CHARGE DISTANCE ( 0.0025263 for atom 1 spin 1) 0.0009455 :BIG check (qbig,qrms,qtot) 0.842D-03 0.952D-03 0.945D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73164 DISTAN 0.0005912 :CHARG: CLM CHARGE TOTAL 6.14354 DISTAN 0.0007395 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.4944 Expected 0.5199 Next 0.6628 All 0.4748 :INFO : Bounds 0.123D+00 0.200D+00 0.151D+00 0.123D+00 :DIRM : MEMORY 4/8 RESCALE 3.938 RED 0.494 PRED 0.520 NEXT 0.663 :INFO : DMIXM and Projections 0.123D+00 0.663D+00 :DIRP : |BROYD|= 0.315D-02 |PRATT|= 0.108D-02 ANGLE= 23.3 DEGREES :DIRB : |BROYD|= 0.124D-01 |PRATT|= 0.397D-02 ANGLE= 21.7 DEGREES MSEC1 MIXING SCHEME WITH 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7286746 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644278 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9085763 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190637 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435949 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.538247 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 57.648 0.000 0.000 57.648 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.374 0.000 0.000 127.374 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 57.648 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.374 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 57.648000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.374000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE392:392. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51341E+00 :EFG001: EFG = 1.59233 *10**21 V / m**2 V20 TOT/SRF= 1.37899 -0.07494 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79616 0.00000 0.00000 -0.79616 0.00000 0.00000 0.00000 -0.79616 0.00000 0.00000 -0.79616 0.00000 0.00000 0.00000 1.59233 0.00000 0.00000 1.59233 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33871E+00 :EFG002: EFG = -0.33170 *10**21 V / m**2 V20 TOT/SRF= -0.28726 -0.04833 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16585 0.00000 0.00000 0.16585 0.00000 0.00000 0.00000 0.16585 0.00000 0.00000 0.16585 0.00000 0.00000 0.00000 -0.33170 0.00000 0.00000 -0.33170 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66658E+00 :EFG003: EFG = 1.24682 *10**21 V / m**2 V20 TOT/SRF= 1.07978 -0.05393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.62341 0.00000 0.00000 -0.62341 0.00000 0.00000 0.00000 -0.62341 0.00000 0.00000 -0.62341 0.00000 0.00000 0.00000 1.24682 0.00000 0.00000 1.24682 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10464E+00 :EFG004: EFG = 1.35339 *10**21 V / m**2 V20 TOT/SRF= 1.17207 0.00621 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.67670 0.00000 0.00000 -0.67670 0.00000 0.00000 0.00000 -0.67670 0.00000 0.00000 -0.67670 0.00000 0.00000 0.00000 1.35339 0.00000 0.00000 1.35339 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 456.087 0.000 0.000 456.087 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 926.398 0.000 0.000 926.398 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4711690E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4711690E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2795197E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2795197E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747746E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747746E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124700E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124700E-02 :DEN : DENSITY INTEGRALS = -15949.850353 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22538 -0.39767 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61728 0.22538 -0.84266 v5,v5c,v5x -1.21210 -0.39767 -0.81443 :VZERY:v0,v0c,v0x -0.76713 0.00000 -0.76713 v5,v5c,v5x -0.76713 0.00000 -0.76713 :VZERX:v0,v0c,v0x 0.35866 1.00392 -0.64526 v5,v5c,v5x 0.35866 1.00392 -0.64526 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3177097 -3.3177097 -3.3125944 -3.3125944 -3.3045035 :EIG00006: -3.3033544 -1.6910469 -1.6736030 -0.7675166 -0.6598812 :EIG00011: -0.5026789 -0.5026789 -0.4781882 -0.4676400 -0.4676400 :EIG00016: -0.3795321 -0.2205166 -0.1124009 0.2691638 0.3086125 :EIG00021: 0.3150996 0.3309763 0.3309763 0.3435656 0.3435656 :EIG00026: 0.3574046 0.4011712 0.4064198 0.4064198 0.4525607 :EIG00031: 0.4525607 0.5172313 0.5507440 0.5812650 0.5852121 :EIG00036: 0.5852121 0.6059546 0.7370197 0.7880518 0.8012021 :EIG00041: 0.8012021 0.8128237 0.8752654 0.8806075 0.8898523 :EIG00046: 0.8898523 0.8992442 0.8992442 0.9011613 0.9026961 :EIG00051: 0.9110785 0.9110785 0.9147596 0.9198854 0.9245565 :EIG00056: 0.9245565 0.9555828 0.9737480 1.0005200 1.0326294 :EIG00061: 1.0562517 1.0892549 1.1241158 1.1241158 1.1251296 :EIG00066: 1.1300878 1.1300878 1.2250430 1.2984816 1.2984816 :EIG00071: 1.3104337 1.3896248 1.4509936 1.4509936 1.4805608 :EIG00076: 1.5034973 1.5183609 1.5733473 1.6778882 1.6778882 :EIG00081: 1.7015699 1.7513159 1.7513159 1.9064769 1.9479791 :EIG00086: 1.9479791 1.9625095 1.9909870 1.9909870 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.384056 0.448673 2.00000000 :BAN00029: 29 0.401195 0.452996 2.00000000 :BAN00030: 30 0.425243 0.463030 2.00000000 :BAN00031: 31 0.452561 0.478260 2.00000000 :BAN00032: 32 0.464698 0.523145 2.00000000 :BAN00033: 33 0.491948 0.550744 2.00000000 :BAN00034: 34 0.493190 0.585645 1.99876370 :BAN00035: 35 0.521453 0.585645 1.99777598 :BAN00036: 36 0.530807 0.599677 1.77732827 :BAN00037: 37 0.550965 0.708445 0.12079720 :BAN00038: 38 0.552448 0.738606 0.10533485 :BAN00039: 39 0.628307 0.789224 0.00000000 :BAN00040: 40 0.628726 0.801202 0.00000000 :BAN00041: 41 0.792211 0.877343 0.00000000 :BAN00042: 42 0.812824 0.878517 0.00000000 :BAN00043: 43 0.857106 0.884531 0.00000000 Energy to separate low and high energystates: 0.16473 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08407 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65981 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866266 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3524 6.3796 6.1038 0.0247 2.0989 4.2807 0.0000 1.2461 1.2637 1.1225 2.4715 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0975 -0.1871 6.0595 -3.2702 0.0906 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4017 0.3202 0.4133 6.0132 0.5079 0.0196 0.4449 :VZZ001: EFG INSIDE SPHERE 1 = 1.630859 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.908549 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6916 0.0968 0.0100 0.5634 1.1281 0.0000 0.0159 0.0231 0.0219 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0265 -0.1472 0.0180 -0.3322 0.0014 -1.4314 0.0004 -1.9281 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0813 0.4178 1.6735 0.4142 0.0954 0.5019 0.0096 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.238069 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419585 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4937 0.0472 0.0133 1.4798 3.0139 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6646 0.1815 -0.5468 0.0310 -0.6224 0.0092 -0.6560 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3957 4.3122 0.3257 0.0161 0.3714 0.0041 0.3579 :VZZ003: EFG INSIDE SPHERE 3 = 1.321969 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446353 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0041 0.3806 0.1629 1.6674 3.3367 0.0000 0.0449 0.0483 0.0937 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6648 4.7156 -0.4825 0.0204 -0.5300 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3544 0.2885 0.3499 0.3602 0.3484 0.1567 0.3775 :VZZ004: EFG INSIDE SPHERE 4 = 1.375026 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999995 :SUM : SUM OF EIGENVALUES = -40.327528906 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3686046893 = 26.0130870896 sum_i Sigma_oo(i)*n(i)/2= 80.9159157643 *n/2= 80.872077618 :EORB -0.661998368324 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.209602968 Ry :2S 001: 2S -59.137199706 Ry :2PP001: 2P* -50.839104825 Ry :2P 001: 2P -49.921707960 Ry :3S 001: 3S -5.804713759 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.095 0.000 0.000 -400.095 :1S 002: 1S -152.077996215 Ry :2S 002: 2S -11.707826273 Ry :2PP002: 2P* -8.113143834 Ry :2P 002: 2P -8.045831581 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507440284 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 797.351 0.000 0.000 -797.351 :1S 004: 1S -2844.631470239 Ry :2S 004: 2S -451.615659413 Ry :2PP004: 2P* -425.829961972 Ry :2P 004: 2P -395.464611157 Ry :3S 004: 3S -95.620558311 Ry :3PP004: 3P* -84.754595832 Ry :3P 004: 3P -78.836114402 Ry :3DD004: 3D* -59.814266478 Ry :3D 004: 3D -58.548109032 Ry :4S 004: 4S -18.326703270 Ry :4PP004: 4P* -14.329915304 Ry :4P 004: 4P -13.072178922 Ry :4DD004: 4D* -6.523841100 Ry :4D 004: 4D -6.305738714 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.215709 0.000000 14883.077441 14889.293149 :RTO002: 2 12.226887 0.000000 2355.944196 2368.171083 :RTO003: 3 15.204792 0.000000 304.047130 319.251922 :RTO004: 4 321.392098 0.000000 350518.776051 350840.168149 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7184622 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8647375 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9076173 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4195850 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435486 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7286746 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644278 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9085763 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190637 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435949 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008834 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008281 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004423 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000889 :DIS : CHARGE DISTANCE ( 0.0008834 for atom 1 spin 1) 0.0005607 :BIG check (qbig,qrms,qtot) 0.294D-03 0.457D-03 0.561D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73154 DISTAN 0.0003017 :CHARG: CLM CHARGE TOTAL 6.14351 DISTAN 0.0003544 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.4950 Expected 0.6628 Next 0.5575 All 0.4815 :INFO : Bounds 0.247D+00 0.200D+00 0.179D+00 0.179D+00 :DIRM : MEMORY 5/8 RESCALE 3.879 RED 0.495 PRED 0.663 NEXT 0.558 :INFO : DMIXM and Projections 0.179D+00 0.558D+00 :DIRP : |BROYD|= 0.219D-02 |PRATT|= 0.788D-03 ANGLE= 26.8 DEGREES :DIRB : |BROYD|= 0.874D-02 |PRATT|= 0.278D-02 ANGLE= 23.5 DEGREES MSEC1 MIXING SCHEME WITH 0.179 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289649 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644157 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9083214 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4192116 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435689 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.538035 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 55.992 0.000 0.000 55.992 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 129.047 0.000 0.000 129.047 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 55.992 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 129.047 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 55.992000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 129.047000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE393:393. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51348E+00 :EFG001: EFG = 1.55554 *10**21 V / m**2 V20 TOT/SRF= 1.34714 -0.07483 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77777 0.00000 0.00000 -0.77777 0.00000 0.00000 0.00000 -0.77777 0.00000 0.00000 -0.77777 0.00000 0.00000 0.00000 1.55554 0.00000 0.00000 1.55554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.32641 *10**21 V / m**2 V20 TOT/SRF= -0.28268 -0.04828 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16320 0.00000 0.00000 0.16320 0.00000 0.00000 0.00000 0.16320 0.00000 0.00000 0.16320 0.00000 0.00000 0.00000 -0.32641 0.00000 0.00000 -0.32641 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66664E+00 :EFG003: EFG = 1.24674 *10**21 V / m**2 V20 TOT/SRF= 1.07971 -0.05382 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.62337 0.00000 0.00000 -0.62337 0.00000 0.00000 0.00000 -0.62337 0.00000 0.00000 -0.62337 0.00000 0.00000 0.00000 1.24674 0.00000 0.00000 1.24674 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10465E+00 :EFG004: EFG = 1.37171 *10**21 V / m**2 V20 TOT/SRF= 1.18794 0.00615 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68586 0.00000 0.00000 -0.68586 0.00000 0.00000 0.00000 -0.68586 0.00000 0.00000 -0.68586 0.00000 0.00000 0.00000 1.37171 0.00000 0.00000 1.37171 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 453.197 0.000 0.000 453.197 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 921.385 0.000 0.000 921.385 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4710781E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4710781E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2791783E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2791783E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747977E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747977E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124729E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124729E-02 :DEN : DENSITY INTEGRALS = -15949.827080 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22550 -0.39759 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61716 0.22550 -0.84266 v5,v5c,v5x -1.21207 -0.39759 -0.81448 :VZERY:v0,v0c,v0x -0.76714 0.00000 -0.76714 v5,v5c,v5x -0.76714 0.00000 -0.76714 :VZERX:v0,v0c,v0x 0.35867 1.00393 -0.64526 v5,v5c,v5x 0.35867 1.00393 -0.64526 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3179579 -3.3179579 -3.3128442 -3.3128442 -3.3046825 :EIG00006: -3.3035337 -1.6910407 -1.6736009 -0.7674114 -0.6597273 :EIG00011: -0.5026711 -0.5026711 -0.4781734 -0.4676397 -0.4676397 :EIG00016: -0.3794850 -0.2205445 -0.1124888 0.2691659 0.3085204 :EIG00021: 0.3152036 0.3310705 0.3310705 0.3434782 0.3434782 :EIG00026: 0.3574038 0.4010406 0.4063645 0.4063645 0.4526841 :EIG00031: 0.4526841 0.5171116 0.5505374 0.5811327 0.5850956 :EIG00036: 0.5850956 0.6057479 0.7369812 0.7880053 0.8010646 :EIG00041: 0.8010646 0.8128095 0.8751428 0.8806204 0.8898468 :EIG00046: 0.8898468 0.8992433 0.8992433 0.9011521 0.9026796 :EIG00051: 0.9110780 0.9110780 0.9147630 0.9198820 0.9245524 :EIG00056: 0.9245524 0.9555675 0.9737457 1.0005071 1.0326302 :EIG00061: 1.0562434 1.0892558 1.1240986 1.1240986 1.1251060 :EIG00066: 1.1301093 1.1301093 1.2250380 1.2984663 1.2984663 :EIG00071: 1.3104540 1.3896026 1.4509627 1.4509627 1.4804806 :EIG00076: 1.5034598 1.5182888 1.5733404 1.6778799 1.6778799 :EIG00081: 1.7015831 1.7513135 1.7513135 1.9064422 1.9479441 :EIG00086: 1.9479441 1.9625320 1.9909804 1.9909804 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.384086 0.448764 2.00000000 :BAN00029: 29 0.401064 0.453102 2.00000000 :BAN00030: 30 0.425314 0.462921 2.00000000 :BAN00031: 31 0.452684 0.478126 2.00000000 :BAN00032: 32 0.464582 0.523026 2.00000000 :BAN00033: 33 0.491821 0.550537 2.00000000 :BAN00034: 34 0.493055 0.585534 1.99874335 :BAN00035: 35 0.521297 0.585534 1.99772884 :BAN00036: 36 0.530661 0.599558 1.77749538 :BAN00037: 37 0.550835 0.708324 0.12075224 :BAN00038: 38 0.552315 0.738555 0.10528018 :BAN00039: 39 0.628131 0.789119 0.00000000 :BAN00040: 40 0.628551 0.801065 0.00000000 :BAN00041: 41 0.792076 0.877348 0.00000000 :BAN00042: 42 0.812809 0.878521 0.00000000 :BAN00043: 43 0.857086 0.884523 0.00000000 Energy to separate low and high energystates: 0.16470 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08394 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65968 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867084 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3523 6.3795 6.1047 0.0247 2.0989 4.2806 0.0000 1.2462 1.2640 1.1228 2.4717 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1872 6.0594 -3.2704 0.0906 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4017 0.3201 0.4133 6.0141 0.5078 0.0196 0.4449 :VZZ001: EFG INSIDE SPHERE 1 = 1.647220 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.908641 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6916 0.0968 0.0100 0.5635 1.1282 0.0000 0.0159 0.0231 0.0219 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0266 -0.1473 0.0180 -0.3325 0.0014 -1.4314 0.0004 -1.9280 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0813 0.4178 1.6736 0.4142 0.0954 0.5018 0.0096 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.239057 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419120 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8607 4.4933 0.0471 0.0133 1.4797 3.0136 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3956 4.3118 0.3257 0.0161 0.3715 0.0041 0.3578 :VZZ003: EFG INSIDE SPHERE 3 = 1.322712 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446381 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0041 0.3807 0.1629 1.6674 3.3367 0.0000 0.0449 0.0483 0.0937 0.1938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6648 4.7156 -0.4825 0.0204 -0.5299 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3542 0.2885 0.3498 0.3603 0.3485 0.1567 0.3774 :VZZ004: EFG INSIDE SPHERE 4 = 1.371784 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999995 :SUM : SUM OF EIGENVALUES = -40.331037199 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3686046893 = 26.0130870896 sum_i Sigma_oo(i)*n(i)/2= 80.9159157643 *n/2= 80.872077618 :EORB -0.661998368324 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.210377841 Ry :2S 001: 2S -59.137821664 Ry :2PP001: 2P* -50.839751875 Ry :2P 001: 2P -49.922352700 Ry :3S 001: 3S -5.804956748 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.631 0.000 0.000 -397.631 :1S 002: 1S -152.078453775 Ry :2S 002: 2S -11.708136435 Ry :2PP002: 2P* -8.113466007 Ry :2P 002: 2P -8.046153134 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507145799 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.927 0.000 0.000 -792.927 :1S 004: 1S -2844.631463976 Ry :2S 004: 2S -451.615655525 Ry :2PP004: 2P* -425.829957661 Ry :2P 004: 2P -395.464606998 Ry :3S 004: 3S -95.620556952 Ry :3PP004: 3P* -84.754594348 Ry :3P 004: 3P -78.836113027 Ry :3DD004: 3D* -59.814264843 Ry :3D 004: 3D -58.548107438 Ry :4S 004: 4S -18.326702982 Ry :4PP004: 4P* -14.329914971 Ry :4P 004: 4P -13.072178557 Ry :4DD004: 4D* -6.523840627 Ry :4D 004: 4D -6.305738227 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.214899 0.000000 14883.085674 14889.300573 :RTO002: 2 12.227932 0.000000 2355.945585 2368.173517 :RTO003: 3 15.204113 0.000000 304.047002 319.251116 :RTO004: 4 321.393452 0.000000 350518.775762 350840.169214 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7175152 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8655564 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9077095 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191197 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435768 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289649 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644157 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9083214 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4192116 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435689 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010216 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005440 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001408 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000380 :DIS : CHARGE DISTANCE ( 0.0010216 for atom 1 spin 1) 0.0004361 :BIG check (qbig,qrms,qtot) 0.341D-03 0.412D-03 0.436D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73188 DISTAN 0.0001340 :CHARG: CLM CHARGE TOTAL 6.14349 DISTAN 0.0002793 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.6397 Expected 0.5575 Next 0.3186 All 0.7651 :INFO : Bounds 0.234D+00 0.200D+00 0.314D+00 0.200D+00 :DIRM : MEMORY 6/8 RESCALE 3.981 RED 0.640 PRED 0.558 NEXT 0.319 :INFO : DMIXM and Projections 0.200D+00 0.319D+00 :DIRP : |BROYD|= 0.494D-03 |PRATT|= 0.401D-03 ANGLE= 35.6 DEGREES :DIRB : |BROYD|= 0.179D-02 |PRATT|= 0.238D-02 ANGLE= 48.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289483 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645045 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9082232 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4192151 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435831 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.538169 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 55.566 0.000 0.000 55.566 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 128.458 0.000 0.000 128.458 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 55.566 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.458 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 55.566000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.458000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE394:394. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51347E+00 :EFG001: EFG = 1.54638 *10**21 V / m**2 V20 TOT/SRF= 1.33920 -0.07485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77319 0.00000 0.00000 -0.77319 0.00000 0.00000 0.00000 -0.77319 0.00000 0.00000 -0.77319 0.00000 0.00000 0.00000 1.54638 0.00000 0.00000 1.54638 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.32616 *10**21 V / m**2 V20 TOT/SRF= -0.28247 -0.04830 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16308 0.00000 0.00000 0.16308 0.00000 0.00000 0.00000 0.16308 0.00000 0.00000 0.16308 0.00000 0.00000 0.00000 -0.32616 0.00000 0.00000 -0.32616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66668E+00 :EFG003: EFG = 1.24656 *10**21 V / m**2 V20 TOT/SRF= 1.07955 -0.05378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.62328 0.00000 0.00000 -0.62328 0.00000 0.00000 0.00000 -0.62328 0.00000 0.00000 -0.62328 0.00000 0.00000 0.00000 1.24656 0.00000 0.00000 1.24656 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10466E+00 :EFG004: EFG = 1.37521 *10**21 V / m**2 V20 TOT/SRF= 1.19096 0.00615 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68760 0.00000 0.00000 -0.68760 0.00000 0.00000 0.00000 -0.68760 0.00000 0.00000 -0.68760 0.00000 0.00000 0.00000 1.37521 0.00000 0.00000 1.37521 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 453.165 0.000 0.000 453.165 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.176 0.000 0.000 919.176 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4710766E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4710766E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2791174E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2791174E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748024E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748024E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124651E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124651E-02 :DEN : DENSITY INTEGRALS = -15949.832769 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22554 -0.39758 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61712 0.22554 -0.84266 v5,v5c,v5x -1.21206 -0.39758 -0.81448 :VZERY:v0,v0c,v0x -0.76714 0.00000 -0.76714 v5,v5c,v5x -0.76714 0.00000 -0.76714 :VZERX:v0,v0c,v0x 0.35867 1.00393 -0.64526 v5,v5c,v5x 0.35867 1.00393 -0.64526 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3178868 -3.3178868 -3.3127727 -3.3127727 -3.3045883 :EIG00006: -3.3034394 -1.6910178 -1.6735789 -0.7673867 -0.6596976 :EIG00011: -0.5026488 -0.5026488 -0.4781542 -0.4676190 -0.4676190 :EIG00016: -0.3794676 -0.2205755 -0.1125318 0.2691757 0.3085155 :EIG00021: 0.3152282 0.3310919 0.3310919 0.3434915 0.3434915 :EIG00026: 0.3574181 0.4010809 0.4063578 0.4063578 0.4527144 :EIG00031: 0.4527144 0.5171665 0.5505889 0.5811681 0.5851399 :EIG00036: 0.5851399 0.6058087 0.7369739 0.7880224 0.8010736 :EIG00041: 0.8010736 0.8128174 0.8751610 0.8806523 0.8898734 :EIG00046: 0.8898734 0.8992647 0.8992647 0.9011743 0.9026946 :EIG00051: 0.9111029 0.9111029 0.9147613 0.9199060 0.9245808 :EIG00056: 0.9245808 0.9555809 0.9737705 1.0005194 1.0326441 :EIG00061: 1.0562608 1.0892673 1.1240943 1.1240943 1.1251045 :EIG00066: 1.1301165 1.1301165 1.2250459 1.2984651 1.2984651 :EIG00071: 1.3104637 1.3895959 1.4509544 1.4509544 1.4804702 :EIG00076: 1.5034290 1.5182703 1.5733463 1.6778876 1.6778876 :EIG00081: 1.7015738 1.7513187 1.7513187 1.9064448 1.9479386 :EIG00086: 1.9479386 1.9625350 1.9909767 1.9909767 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.384094 0.448792 2.00000000 :BAN00029: 29 0.401105 0.453127 2.00000000 :BAN00030: 30 0.425342 0.462967 2.00000000 :BAN00031: 31 0.452714 0.478174 2.00000000 :BAN00032: 32 0.464627 0.523084 2.00000000 :BAN00033: 33 0.491844 0.550589 2.00000000 :BAN00034: 34 0.493107 0.585578 1.99872471 :BAN00035: 35 0.521350 0.585578 1.99769032 :BAN00036: 36 0.530706 0.599585 1.77743989 :BAN00037: 37 0.550855 0.708338 0.12079828 :BAN00038: 38 0.552342 0.738550 0.10534680 :BAN00039: 39 0.628186 0.789128 0.00000000 :BAN00040: 40 0.628606 0.801074 0.00000000 :BAN00041: 41 0.792086 0.877377 0.00000000 :BAN00042: 42 0.812817 0.878549 0.00000000 :BAN00043: 43 0.857104 0.884543 0.00000000 Energy to separate low and high energystates: 0.16468 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08397 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65972 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866467 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3523 6.3796 6.1041 0.0247 2.0989 4.2806 0.0000 1.2460 1.2639 1.1227 2.4714 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1872 6.0594 -3.2704 0.0906 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4017 0.3201 0.4133 6.0135 0.5078 0.0196 0.4449 :VZZ001: EFG INSIDE SPHERE 1 = 1.654396 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.908948 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6919 0.0968 0.0100 0.5636 1.1283 0.0000 0.0159 0.0231 0.0219 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0266 -0.1473 0.0180 -0.3326 0.0014 -1.4315 0.0004 -1.9281 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0813 0.4178 1.6739 0.4142 0.0954 0.5019 0.0096 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.239964 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419115 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8607 4.4933 0.0471 0.0133 1.4797 3.0136 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6644 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3956 4.3118 0.3257 0.0161 0.3715 0.0041 0.3579 :VZZ003: EFG INSIDE SPHERE 3 = 1.322953 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446393 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0041 0.3807 0.1629 1.6674 3.3367 0.0000 0.0449 0.0483 0.0937 0.1938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7156 -0.4825 0.0204 -0.5298 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3543 0.2885 0.3498 0.3603 0.3485 0.1567 0.3774 :VZZ004: EFG INSIDE SPHERE 4 = 1.370962 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.328958872 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3686046893 = 26.0130870896 sum_i Sigma_oo(i)*n(i)/2= 80.9159157643 *n/2= 80.872077618 :EORB -0.661998368324 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.210256594 Ry :2S 001: 2S -59.137701918 Ry :2PP001: 2P* -50.839631477 Ry :2P 001: 2P -49.922232373 Ry :3S 001: 3S -5.804873576 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.579 0.000 0.000 -397.579 :1S 002: 1S -152.078602833 Ry :2S 002: 2S -11.708253999 Ry :2PP002: 2P* -8.113586151 Ry :2P 002: 2P -8.046273135 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507130468 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.034 0.000 0.000 -791.034 :1S 004: 1S -2844.631419379 Ry :2S 004: 2S -451.615612910 Ry :2PP004: 2P* -425.829914648 Ry :2P 004: 2P -395.464564128 Ry :3S 004: 3S -95.620517825 Ry :3PP004: 3P* -84.754555036 Ry :3P 004: 3P -78.836073924 Ry :3DD004: 3D* -59.814225237 Ry :3D 004: 3D -58.548067901 Ry :4S 004: 4S -18.326669702 Ry :4PP004: 4P* -14.329881970 Ry :4P 004: 4P -13.072145939 Ry :4DD004: 4D* -6.523808826 Ry :4D 004: 4D -6.305706560 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.214729 0.000000 14883.084777 14889.299505 :RTO002: 2 12.228445 0.000000 2355.945895 2368.174340 :RTO003: 3 15.204138 0.000000 304.047023 319.251161 :RTO004: 4 321.393171 0.000000 350518.774912 350840.168082 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7181201 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8649388 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9080171 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191150 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435887 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289483 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645045 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9082232 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4192151 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435831 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003756 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001827 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001250 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000138 :DIS : CHARGE DISTANCE ( 0.0003756 for atom 1 spin 1) 0.0001743 :BIG check (qbig,qrms,qtot) 0.125D-03 0.154D-03 0.174D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73206 DISTAN 0.0000669 :CHARG: CLM CHARGE TOTAL 6.14349 DISTAN 0.0001046 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.4411 Expected 0.3186 Next 0.2154 All 0.3786 :INFO : Bounds 0.400D+00 0.200D+00 0.464D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 4.004 RED 0.441 PRED 0.319 NEXT 0.215 :INFO : DMIXM and Projections 0.200D+00 0.215D+00 :DIRP : |BROYD|= 0.344D-03 |PRATT|= 0.201D-03 ANGLE= 14.4 DEGREES :DIRB : |BROYD|= 0.910D-03 |PRATT|= 0.900D-03 ANGLE= 39.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289603 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645663 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9081691 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191920 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435924 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.538042 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 55.586 0.000 0.000 55.586 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 128.142 0.000 0.000 128.142 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 55.586 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.142 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 55.586000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.142000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE395:395. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51346E+00 :EFG001: EFG = 1.53953 *10**21 V / m**2 V20 TOT/SRF= 1.33327 -0.07487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76976 0.00000 0.00000 -0.76976 0.00000 0.00000 0.00000 -0.76976 0.00000 0.00000 -0.76976 0.00000 0.00000 0.00000 1.53953 0.00000 0.00000 1.53953 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33855E+00 :EFG002: EFG = -0.32741 *10**21 V / m**2 V20 TOT/SRF= -0.28355 -0.04835 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16371 0.00000 0.00000 0.16371 0.00000 0.00000 0.00000 0.16371 0.00000 0.00000 0.16371 0.00000 0.00000 0.00000 -0.32741 0.00000 0.00000 -0.32741 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66670E+00 :EFG003: EFG = 1.24624 *10**21 V / m**2 V20 TOT/SRF= 1.07928 -0.05376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.62312 0.00000 0.00000 -0.62312 0.00000 0.00000 0.00000 -0.62312 0.00000 0.00000 -0.62312 0.00000 0.00000 0.00000 1.24624 0.00000 0.00000 1.24624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10467E+00 :EFG004: EFG = 1.37657 *10**21 V / m**2 V20 TOT/SRF= 1.19214 0.00616 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68828 0.00000 0.00000 -0.68828 0.00000 0.00000 0.00000 -0.68828 0.00000 0.00000 -0.68828 0.00000 0.00000 0.00000 1.37657 0.00000 0.00000 1.37657 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 453.435 0.000 0.000 453.435 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.056 0.000 0.000 918.056 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4710818E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4710818E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2790734E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2790734E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748098E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748098E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124576E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124576E-02 :DEN : DENSITY INTEGRALS = -15949.835579 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22556 -0.39759 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61711 0.22556 -0.84267 v5,v5c,v5x -1.21207 -0.39759 -0.81448 :VZERY:v0,v0c,v0x -0.76714 0.00000 -0.76714 v5,v5c,v5x -0.76714 0.00000 -0.76714 :VZERX:v0,v0c,v0x 0.35866 1.00393 -0.64526 v5,v5c,v5x 0.35866 1.00393 -0.64526 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3178522 -3.3178522 -3.3127379 -3.3127379 -3.3045319 :EIG00006: -3.3033829 -1.6910054 -1.6735667 -0.7673892 -0.6597051 :EIG00011: -0.5026373 -0.5026373 -0.4781439 -0.4676077 -0.4676077 :EIG00016: -0.3794643 -0.2205948 -0.1125549 0.2691741 0.3085169 :EIG00021: 0.3152252 0.3310889 0.3310889 0.3434975 0.3434975 :EIG00026: 0.3574181 0.4010970 0.4063511 0.4063511 0.4527112 :EIG00031: 0.4527112 0.5171984 0.5506119 0.5811921 0.5851635 :EIG00036: 0.5851635 0.6058357 0.7369698 0.7880325 0.8010796 :EIG00041: 0.8010796 0.8128213 0.8751669 0.8806698 0.8898885 :EIG00046: 0.8898885 0.8992762 0.8992762 0.9011870 0.9027041 :EIG00051: 0.9111168 0.9111168 0.9147587 0.9199196 0.9245966 :EIG00056: 0.9245966 0.9555891 0.9737836 1.0005271 1.0326498 :EIG00061: 1.0562716 1.0892714 1.1240913 1.1240913 1.1251026 :EIG00066: 1.1301171 1.1301171 1.2250497 1.2984617 1.2984617 :EIG00071: 1.3104634 1.3895915 1.4509508 1.4509508 1.4804619 :EIG00076: 1.5034107 1.5182638 1.5733526 1.6778907 1.6778907 :EIG00081: 1.7015664 1.7513183 1.7513183 1.9064466 1.9479361 :EIG00086: 1.9479361 1.9625354 1.9909736 1.9909736 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.384097 0.448791 2.00000000 :BAN00029: 29 0.401121 0.453121 2.00000000 :BAN00030: 30 0.425343 0.462991 2.00000000 :BAN00031: 31 0.452711 0.478197 2.00000000 :BAN00032: 32 0.464651 0.523117 2.00000000 :BAN00033: 33 0.491858 0.550612 2.00000000 :BAN00034: 34 0.493133 0.585600 1.99871984 :BAN00035: 35 0.521377 0.585600 1.99768062 :BAN00036: 36 0.530732 0.599602 1.77735683 :BAN00037: 37 0.550864 0.708347 0.12084253 :BAN00038: 38 0.552355 0.738548 0.10540017 :BAN00039: 39 0.628213 0.789134 0.00000000 :BAN00040: 40 0.628633 0.801080 0.00000000 :BAN00041: 41 0.792094 0.877393 0.00000000 :BAN00042: 42 0.812821 0.878565 0.00000000 :BAN00043: 43 0.857114 0.884555 0.00000000 Energy to separate low and high energystates: 0.16467 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08399 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65974 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866143 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3523 6.3796 6.1038 0.0247 2.0989 4.2806 0.0000 1.2459 1.2639 1.1227 2.4712 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1872 6.0594 -3.2703 0.0906 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4017 0.3201 0.4133 6.0132 0.5078 0.0196 0.4449 :VZZ001: EFG INSIDE SPHERE 1 = 1.660651 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.909104 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6920 0.0968 0.0100 0.5636 1.1284 0.0000 0.0159 0.0231 0.0219 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0266 -0.1474 0.0180 -0.3326 0.0014 -1.4314 0.0004 -1.9281 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0813 0.4178 1.6740 0.4142 0.0954 0.5019 0.0096 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.239940 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419186 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8607 4.4933 0.0471 0.0133 1.4797 3.0136 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6644 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3956 4.3119 0.3257 0.0161 0.3715 0.0041 0.3578 :VZZ003: EFG INSIDE SPHERE 3 = 1.323022 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446373 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0041 0.3807 0.1629 1.6674 3.3367 0.0000 0.0449 0.0483 0.0937 0.1938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7156 -0.4825 0.0204 -0.5298 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3542 0.2885 0.3498 0.3603 0.3485 0.1567 0.3775 :VZZ004: EFG INSIDE SPHERE 4 = 1.370802 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.328168605 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3686046893 = 26.0130870896 sum_i Sigma_oo(i)*n(i)/2= 80.9159157643 *n/2= 80.872077618 :EORB -0.661998368324 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.210178055 Ry :2S 001: 2S -59.137634918 Ry :2PP001: 2P* -50.839562862 Ry :2P 001: 2P -49.922163909 Ry :3S 001: 3S -5.804829399 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.809 0.000 0.000 -397.809 :1S 002: 1S -152.078670579 Ry :2S 002: 2S -11.708312981 Ry :2PP002: 2P* -8.113645871 Ry :2P 002: 2P -8.046332806 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507180493 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.097 0.000 0.000 -790.097 :1S 004: 1S -2844.631394744 Ry :2S 004: 2S -451.615589251 Ry :2PP004: 2P* -425.829890795 Ry :2P 004: 2P -395.464540344 Ry :3S 004: 3S -95.620495890 Ry :3PP004: 3P* -84.754533009 Ry :3P 004: 3P -78.836052003 Ry :3DD004: 3D* -59.814203064 Ry :3D 004: 3D -58.548045762 Ry :4S 004: 4S -18.326650893 Ry :4PP004: 4P* -14.329863320 Ry :4P 004: 4P -13.072127500 Ry :4DD004: 4D* -6.523790852 Ry :4D 004: 4D -6.305688660 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.214647 0.000000 14883.084116 14889.298763 :RTO002: 2 12.228704 0.000000 2355.945995 2368.174698 :RTO003: 3 15.204289 0.000000 304.047069 319.251358 :RTO004: 4 321.392720 0.000000 350518.774456 350840.167176 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183533 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8646149 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9081731 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191862 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435688 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289603 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645663 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9081691 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191920 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435924 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000452 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000152 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000136 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000182 :DIS : CHARGE DISTANCE ( 0.0000452 for atom 1 spin 1) 0.0000230 :BIG check (qbig,qrms,qtot) 0.151D-04 0.187D-04 0.230D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73225 DISTAN 0.0000309 :CHARG: CLM CHARGE TOTAL 6.14349 DISTAN 0.0000135 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.3392 Expected 0.2154 Next 0.6223 All 0.1570 :INFO : Bounds 0.400D+00 0.200D+00 0.161D+00 0.161D+00 :DIRM : MEMORY 8/8 RESCALE 3.582 RED 0.339 PRED 0.215 NEXT 0.622 :INFO : DMIXM and Projections 0.161D+00 0.622D+00 :DIRP : |BROYD|= 0.159D-03 |PRATT|= 0.668D-04 ANGLE= 5.2 DEGREES :DIRB : |BROYD|= 0.277D-03 |PRATT|= 0.113D-03 ANGLE= 20.4 DEGREES MSEC1 MIXING SCHEME WITH 0.161 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289543 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645808 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9081679 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191895 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435846 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.537975 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 55.626 0.000 0.000 55.626 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.959 0.000 0.000 127.959 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 55.626 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.959 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 55.626000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.959000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE396:396. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51345E+00 :EFG001: EFG = 1.53754 *10**21 V / m**2 V20 TOT/SRF= 1.33154 -0.07487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76877 0.00000 0.00000 -0.76877 0.00000 0.00000 0.00000 -0.76877 0.00000 0.00000 -0.76877 0.00000 0.00000 0.00000 1.53754 0.00000 0.00000 1.53754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33855E+00 :EFG002: EFG = -0.32836 *10**21 V / m**2 V20 TOT/SRF= -0.28437 -0.04839 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16418 0.00000 0.00000 0.16418 0.00000 0.00000 0.00000 0.16418 0.00000 0.00000 0.16418 0.00000 0.00000 0.00000 -0.32836 0.00000 0.00000 -0.32836 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66670E+00 :EFG003: EFG = 1.24604 *10**21 V / m**2 V20 TOT/SRF= 1.07910 -0.05376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.62302 0.00000 0.00000 -0.62302 0.00000 0.00000 0.00000 -0.62302 0.00000 0.00000 -0.62302 0.00000 0.00000 0.00000 1.24604 0.00000 0.00000 1.24604 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10467E+00 :EFG004: EFG = 1.37697 *10**21 V / m**2 V20 TOT/SRF= 1.19249 0.00616 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68848 0.00000 0.00000 -0.68848 0.00000 0.00000 0.00000 -0.68848 0.00000 0.00000 -0.68848 0.00000 0.00000 0.00000 1.37697 0.00000 0.00000 1.37697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 453.602 0.000 0.000 453.602 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.029 0.000 0.000 918.029 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4710938E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4710938E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2790544E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2790544E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748188E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748188E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124590E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124590E-02 :DEN : DENSITY INTEGRALS = -15949.835046 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22556 -0.39759 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61711 0.22556 -0.84267 v5,v5c,v5x -1.21207 -0.39759 -0.81448 :VZERY:v0,v0c,v0x -0.76714 0.00000 -0.76714 v5,v5c,v5x -0.76714 0.00000 -0.76714 :VZERX:v0,v0c,v0x 0.35866 1.00392 -0.64526 v5,v5c,v5x 0.35866 1.00392 -0.64526 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3178497 -3.3178497 -3.3127354 -3.3127354 -3.3045225 :EIG00006: -3.3033735 -1.6910098 -1.6735713 -0.7673918 -0.6597072 :EIG00011: -0.5026407 -0.5026407 -0.4781477 -0.4676114 -0.4676114 :EIG00016: -0.3794674 -0.2205960 -0.1125549 0.2691744 0.3085208 :EIG00021: 0.3152236 0.3310870 0.3310870 0.3434992 0.3434992 :EIG00026: 0.3574179 0.4010975 0.4063512 0.4063512 0.4527094 :EIG00031: 0.4527094 0.5172034 0.5506129 0.5811978 0.5851667 :EIG00036: 0.5851667 0.6058368 0.7369709 0.7880317 0.8010819 :EIG00041: 0.8010819 0.8128177 0.8751664 0.8806646 0.8898830 :EIG00046: 0.8898830 0.8992702 0.8992702 0.9011809 0.9027001 :EIG00051: 0.9111104 0.9111104 0.9147566 0.9199149 0.9245906 :EIG00056: 0.9245906 0.9555871 0.9737791 1.0005263 1.0326462 :EIG00061: 1.0562698 1.0892705 1.1240908 1.1240908 1.1251036 :EIG00066: 1.1301145 1.1301145 1.2250510 1.2984608 1.2984608 :EIG00071: 1.3104616 1.3895903 1.4509508 1.4509508 1.4804605 :EIG00076: 1.5034086 1.5182665 1.5733544 1.6778907 1.6778907 :EIG00081: 1.7015658 1.7513185 1.7513185 1.9064458 1.9479371 :EIG00086: 1.9479371 1.9625352 1.9909723 1.9909723 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.384098 0.448789 2.00000000 :BAN00029: 29 0.401121 0.453120 2.00000000 :BAN00030: 30 0.425342 0.462995 2.00000000 :BAN00031: 31 0.452709 0.478199 2.00000000 :BAN00032: 32 0.464654 0.523122 2.00000000 :BAN00033: 33 0.491862 0.550613 2.00000000 :BAN00034: 34 0.493136 0.585603 1.99872188 :BAN00035: 35 0.521380 0.585603 1.99768510 :BAN00036: 36 0.530736 0.599607 1.77731906 :BAN00037: 37 0.550864 0.708349 0.12085870 :BAN00038: 38 0.552356 0.738549 0.10541526 :BAN00039: 39 0.628216 0.789135 0.00000000 :BAN00040: 40 0.628636 0.801082 0.00000000 :BAN00041: 41 0.792096 0.877388 0.00000000 :BAN00042: 42 0.812818 0.878560 0.00000000 :BAN00043: 43 0.857110 0.884549 0.00000000 Energy to separate low and high energystates: 0.16467 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08400 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65974 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866115 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3523 6.3796 6.1037 0.0247 2.0989 4.2806 0.0000 1.2459 1.2639 1.1227 2.4712 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1872 6.0594 -3.2703 0.0906 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4017 0.3201 0.4133 6.0132 0.5078 0.0196 0.4449 :VZZ001: EFG INSIDE SPHERE 1 = 1.662530 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.909108 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6920 0.0968 0.0100 0.5636 1.1284 0.0000 0.0159 0.0231 0.0219 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0266 -0.1474 0.0180 -0.3326 0.0014 -1.4314 0.0004 -1.9281 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0813 0.4178 1.6740 0.4142 0.0954 0.5019 0.0096 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.239592 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419192 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8607 4.4933 0.0471 0.0133 1.4797 3.0136 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6644 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3956 4.3119 0.3257 0.0161 0.3715 0.0041 0.3578 :VZZ003: EFG INSIDE SPHERE 3 = 1.323031 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446382 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0041 0.3807 0.1629 1.6674 3.3367 0.0000 0.0449 0.0483 0.0937 0.1938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7156 -0.4825 0.0204 -0.5298 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3542 0.2885 0.3498 0.3603 0.3485 0.1567 0.3775 :VZZ004: EFG INSIDE SPHERE 4 = 1.370937 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.328150801 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.3686046893 = 26.0130870896 sum_i Sigma_oo(i)*n(i)/2= 80.9159157643 *n/2= 80.872077618 :EORB -0.661998368324 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.210162281 Ry :2S 001: 2S -59.137627705 Ry :2PP001: 2P* -50.839554663 Ry :2P 001: 2P -49.922155797 Ry :3S 001: 3S -5.804824463 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.962 0.000 0.000 -397.962 :1S 002: 1S -152.078661935 Ry :2S 002: 2S -11.708310800 Ry :2PP002: 2P* -8.113643176 Ry :2P 002: 2P -8.046330131 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507188288 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.098 0.000 0.000 -790.098 :1S 004: 1S -2844.631404883 Ry :2S 004: 2S -451.615599131 Ry :2PP004: 2P* -425.829900737 Ry :2P 004: 2P -395.464550265 Ry :3S 004: 3S -95.620505063 Ry :3PP004: 3P* -84.754542219 Ry :3P 004: 3P -78.836061168 Ry :3DD004: 3D* -59.814212342 Ry :3D 004: 3D -58.548055026 Ry :4S 004: 4S -18.326658585 Ry :4PP004: 4P* -14.329870931 Ry :4P 004: 4P -13.072135004 Ry :4DD004: 4D* -6.523798128 Ry :4D 004: 4D -6.305695899 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.214638 0.000000 14883.083967 14889.298605 :RTO002: 2 12.228698 0.000000 2355.945945 2368.174643 :RTO003: 3 15.204307 0.000000 304.047074 319.251381 :RTO004: 4 321.392947 0.000000 350518.774651 350840.167598 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183724 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645869 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9081764 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191922 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435780 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289543 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645808 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9081679 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191895 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435846 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000203 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000118 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000027 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000085 :DIS : CHARGE DISTANCE ( 0.0000203 for atom 1 spin 1) 0.0000108 :BIG check (qbig,qrms,qtot) 0.677D-05 0.889D-05 0.108D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73234 DISTAN 0.0000172 :CHARG: CLM CHARGE TOTAL 6.14349 DISTAN 0.0000066 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.321D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.5221 Expected 0.6223 Next 0.5906 All 0.5081 :INFO : Bounds 0.316D+00 0.200D+00 0.169D+00 0.169D+00 :DIRM : MEMORY 8/8 RESCALE 3.212 RED 0.522 PRED 0.622 NEXT 0.591 :INFO : DMIXM and Projections 0.169D+00 0.591D+00 :DIRP : |BROYD|= 0.117D-03 |PRATT|= 0.351D-04 ANGLE= 8.1 DEGREES :DIRB : |BROYD|= 0.201D-03 |PRATT|= 0.583D-04 ANGLE= 17.6 DEGREES MSEC1 MIXING SCHEME WITH 0.169 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289449 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645892 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9081696 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191895 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435792 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.537968 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 55.640 0.000 0.000 55.640 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.931 0.000 0.000 127.931 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 55.640 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.931 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 55.640000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.931000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE397:397. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51345E+00 :EFG001: EFG = 1.53670 *10**21 V / m**2 V20 TOT/SRF= 1.33082 -0.07488 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76835 0.00000 0.00000 -0.76835 0.00000 0.00000 0.00000 -0.76835 0.00000 0.00000 -0.76835 0.00000 0.00000 0.00000 1.53670 0.00000 0.00000 1.53670 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33856E+00 :EFG002: EFG = -0.32908 *10**21 V / m**2 V20 TOT/SRF= -0.28499 -0.04841 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16454 0.00000 0.00000 0.16454 0.00000 0.00000 0.00000 0.16454 0.00000 0.00000 0.16454 0.00000 0.00000 0.00000 -0.32908 0.00000 0.00000 -0.32908 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66670E+00 :EFG003: EFG = 1.24586 *10**21 V / m**2 V20 TOT/SRF= 1.07895 -0.05376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.62293 0.00000 0.00000 -0.62293 0.00000 0.00000 0.00000 -0.62293 0.00000 0.00000 -0.62293 0.00000 0.00000 0.00000 1.24586 0.00000 0.00000 1.24586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10467E+00 :EFG004: EFG = 1.37731 *10**21 V / m**2 V20 TOT/SRF= 1.19278 0.00616 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68865 0.00000 0.00000 -0.68865 0.00000 0.00000 0.00000 -0.68865 0.00000 0.00000 -0.68865 0.00000 0.00000 0.00000 1.37731 0.00000 0.00000 1.37731 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 453.717 0.000 0.000 453.717 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.147 0.000 0.000 918.147 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4711073E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4711073E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2790418E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2790418E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748263E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748263E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124606E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124606E-02 :DEN : DENSITY INTEGRALS = -15949.834781 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22556 -0.39758 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61711 0.22556 -0.84267 v5,v5c,v5x -1.21207 -0.39758 -0.81448 :VZERY:v0,v0c,v0x -0.76714 0.00000 -0.76714 v5,v5c,v5x -0.76714 0.00000 -0.76714 :VZERX:v0,v0c,v0x 0.35866 1.00392 -0.64526 v5,v5c,v5x 0.35866 1.00392 -0.64526 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3178492 -3.3178492 -3.3127348 -3.3127348 -3.3045190 :EIG00006: -3.3033700 -1.6910130 -1.6735747 -0.7673928 -0.6597075 :EIG00011: -0.5026434 -0.5026434 -0.4781505 -0.4676143 -0.4676143 :EIG00016: -0.3794693 -0.2205959 -0.1125538 0.2691751 0.3085237 :EIG00021: 0.3152232 0.3310862 0.3310862 0.3434998 0.3434998 :EIG00026: 0.3574182 0.4010974 0.4063515 0.4063515 0.4527089 :EIG00031: 0.4527089 0.5172052 0.5506129 0.5812007 0.5851678 :EIG00036: 0.5851678 0.6058367 0.7369723 0.7880309 0.8010831 :EIG00041: 0.8010831 0.8128154 0.8751661 0.8806609 0.8898791 :EIG00046: 0.8898791 0.8992662 0.8992662 0.9011768 0.9026975 :EIG00051: 0.9111061 0.9111061 0.9147556 0.9199118 0.9245864 :EIG00056: 0.9245864 0.9555856 0.9737759 1.0005257 1.0326438 :EIG00061: 1.0562682 1.0892697 1.1240909 1.1240909 1.1251048 :EIG00066: 1.1301128 1.1301128 1.2250520 1.2984607 1.2984607 :EIG00071: 1.3104606 1.3895899 1.4509512 1.4509512 1.4804598 :EIG00076: 1.5034078 1.5182689 1.5733559 1.6778908 1.6778908 :EIG00081: 1.7015660 1.7513191 1.7513191 1.9064451 1.9479380 :EIG00086: 1.9479380 1.9625351 1.9909716 1.9909716 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.384099 0.448789 2.00000000 :BAN00029: 29 0.401121 0.453119 2.00000000 :BAN00030: 30 0.425342 0.462996 2.00000000 :BAN00031: 31 0.452709 0.478199 2.00000000 :BAN00032: 32 0.464656 0.523124 2.00000000 :BAN00033: 33 0.491864 0.550613 2.00000000 :BAN00034: 34 0.493137 0.585604 1.99872373 :BAN00035: 35 0.521381 0.585604 1.99768914 :BAN00036: 36 0.530738 0.599610 1.77729642 :BAN00037: 37 0.550864 0.708351 0.12086782 :BAN00038: 38 0.552356 0.738551 0.10542289 :BAN00039: 39 0.628217 0.789135 0.00000000 :BAN00040: 40 0.628637 0.801083 0.00000000 :BAN00041: 41 0.792097 0.877384 0.00000000 :BAN00042: 42 0.812815 0.878556 0.00000000 :BAN00043: 43 0.857107 0.884546 0.00000000 Energy to separate low and high energystates: 0.16467 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08400 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65849 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.857030 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3523 6.3790 6.0952 0.0247 2.0979 4.2811 0.0000 1.2421 1.2926 1.0906 2.4699 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1872 6.0594 -3.2703 0.0906 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4019 0.3196 0.4121 6.0047 0.5068 0.0196 0.4436 :VZZ001: EFG INSIDE SPHERE 1 = 1.827413 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.908551 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6900 0.0984 0.0102 0.5636 1.1264 0.0000 0.0163 0.0235 0.0224 0.0363 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0266 -0.1474 0.0180 -0.3326 0.0014 -1.4314 0.0004 -1.9281 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.4161 1.6720 0.4132 0.0970 0.5010 0.0097 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.311037 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419387 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4934 0.0472 0.0133 1.4800 3.0135 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6644 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3958 4.3120 0.3256 0.0162 0.3710 0.0041 0.3580 :VZZ003: EFG INSIDE SPHERE 3 = 1.304458 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.447595 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0042 0.3814 0.1632 1.6675 3.3367 0.0000 0.0454 0.0481 0.0938 0.1941 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7156 -0.4825 0.0204 -0.5298 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2886 0.3492 0.3610 0.3474 0.1570 0.3770 :VZZ004: EFG INSIDE SPHERE 4 = 1.258529 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.349269282 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0038811118 = 26.0971564251 sum_i Sigma_oo(i)*n(i)/2= 81.439223544 *n/2= 81.5030485292 :EORB -0.661365469772 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.210151525 Ry :2S 001: 2S -59.137624699 Ry :2PP001: 2P* -50.839550760 Ry :2P 001: 2P -49.922151974 Ry :3S 001: 3S -5.804822957 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.070 0.000 0.000 -398.070 :1S 002: 1S -152.078651185 Ry :2S 002: 2S -11.708306136 Ry :2PP002: 2P* -8.113638024 Ry :2P 002: 2P -8.046325000 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507189246 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.222 0.000 0.000 -790.222 :1S 004: 1S -2844.631410516 Ry :2S 004: 2S -451.615604758 Ry :2PP004: 2P* -425.829906371 Ry :2P 004: 2P -395.464555897 Ry :3S 004: 3S -95.620510521 Ry :3PP004: 3P* -84.754547686 Ry :3P 004: 3P -78.836066622 Ry :3DD004: 3D* -59.814217829 Ry :3D 004: 3D -58.548060508 Ry :4S 004: 4S -18.326663503 Ry :4PP004: 4P* -14.329875814 Ry :4P 004: 4P -13.072139842 Ry :4DD004: 4D* -6.523802866 Ry :4D 004: 4D -6.305700621 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.214050 0.000000 14883.083853 14889.297903 :RTO002: 2 12.223961 0.000000 2355.945896 2368.169857 :RTO003: 3 15.204669 0.000000 304.047073 319.251742 :RTO004: 4 321.402910 0.000000 350518.774717 350840.177628 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7348383 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8555021 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9076195 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4193872 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4447913 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289449 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645892 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9081696 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191895 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435792 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0134937 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009135 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001518 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0009272 :DIS : CHARGE DISTANCE ( 0.0134937 for atom 1 spin 1) 0.0038715 :BIG check (qbig,qrms,qtot) 0.450D-02 0.479D-02 0.387D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73242 DISTAN 0.0018874 :CHARG: CLM CHARGE TOTAL 6.14349 DISTAN 0.0043573 :REDuction and DMIX in Broyd: 1.0905 0.2000 :INFO : Dynamic rescale 0.325D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 475.6028 Expected 0.5906 Next 0.0055 All 531.9199 :INFO : Bounds 0.847D-01 0.200D+00 0.182D+02 0.847D-01 :DIRM : MEMORY 8/8 RESCALE 3.254 RED 475.603 PRED 0.591 NEXT 0.006 :INFO : DMIXM and Projections 0.847D-01 0.550D-02 :DIRP : |BROYD|= 0.419D-03 |PRATT|= 0.195D-02 ANGLE= 46.0 DEGREES :DIRB : |BROYD|= 0.179D-02 |PRATT|= 0.156D-01 ANGLE= 40.3 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289627 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645689 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9081701 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191960 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435837 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.558444 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 55.647 0.000 0.000 55.647 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.925 0.000 0.000 127.925 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 55.647 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.925 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 55.647000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.925000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE398:398. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51348E+00 :EFG001: EFG = 1.54260 *10**21 V / m**2 V20 TOT/SRF= 1.33593 -0.07485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77130 0.00000 0.00000 -0.77130 0.00000 0.00000 0.00000 -0.77130 0.00000 0.00000 -0.77130 0.00000 0.00000 0.00000 1.54260 0.00000 0.00000 1.54260 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33857E+00 :EFG002: EFG = -0.32876 *10**21 V / m**2 V20 TOT/SRF= -0.28471 -0.04837 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16438 0.00000 0.00000 0.16438 0.00000 0.00000 0.00000 0.16438 0.00000 0.00000 0.16438 0.00000 0.00000 0.00000 -0.32876 0.00000 0.00000 -0.32876 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66668E+00 :EFG003: EFG = 1.24607 *10**21 V / m**2 V20 TOT/SRF= 1.07913 -0.05377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.62304 0.00000 0.00000 -0.62304 0.00000 0.00000 0.00000 -0.62304 0.00000 0.00000 -0.62304 0.00000 0.00000 0.00000 1.24607 0.00000 0.00000 1.24607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10466E+00 :EFG004: EFG = 1.37347 *10**21 V / m**2 V20 TOT/SRF= 1.18946 0.00615 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68674 0.00000 0.00000 -0.68674 0.00000 0.00000 0.00000 -0.68674 0.00000 0.00000 -0.68674 0.00000 0.00000 0.00000 1.37347 0.00000 0.00000 1.37347 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 453.356 0.000 0.000 453.356 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.676 0.000 0.000 918.676 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4710595E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4710595E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2791077E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2791077E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748115E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748115E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124626E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124626E-02 :DEN : DENSITY INTEGRALS = -15949.832722 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22554 -0.39757 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61712 0.22554 -0.84267 v5,v5c,v5x -1.21205 -0.39757 -0.81448 :VZERY:v0,v0c,v0x -0.76714 0.00000 -0.76714 v5,v5c,v5x -0.76714 0.00000 -0.76714 :VZERX:v0,v0c,v0x 0.35866 1.00393 -0.64526 v5,v5c,v5x 0.35866 1.00393 -0.64526 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3178676 -3.3178676 -3.3127534 -3.3127534 -3.3045489 :EIG00006: -3.3033999 -1.6910197 -1.6735810 -0.7673980 -0.6597132 :EIG00011: -0.5026514 -0.5026514 -0.4781552 -0.4676217 -0.4676217 :EIG00016: -0.3794725 -0.2205819 -0.1125421 0.2691726 0.3085210 :EIG00021: 0.3152164 0.3310815 0.3310815 0.3434994 0.3434994 :EIG00026: 0.3574171 0.4010930 0.4063576 0.4063576 0.4527026 :EIG00031: 0.4527026 0.5171907 0.5506054 0.5811858 0.5851590 :EIG00036: 0.5851590 0.6058229 0.7369706 0.7880251 0.8010775 :EIG00041: 0.8010775 0.8128134 0.8751672 0.8806519 0.8898715 :EIG00046: 0.8898715 0.8992621 0.8992621 0.9011714 0.9026926 :EIG00051: 0.9111013 0.9111013 0.9147595 0.9199048 0.9245790 :EIG00056: 0.9245790 0.9555779 0.9737714 1.0005176 1.0326419 :EIG00061: 1.0562592 1.0892688 1.1240914 1.1240914 1.1251001 :EIG00066: 1.1301135 1.1301135 1.2250471 1.2984592 1.2984592 :EIG00071: 1.3104591 1.3895933 1.4509521 1.4509521 1.4804653 :EIG00076: 1.5034197 1.5182697 1.5733473 1.6778909 1.6778909 :EIG00081: 1.7015747 1.7513141 1.7513141 1.9064450 1.9479355 :EIG00086: 1.9479355 1.9625365 1.9909754 1.9909754 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.384099 0.448783 2.00000000 :BAN00029: 29 0.401117 0.453115 2.00000000 :BAN00030: 30 0.425336 0.462985 2.00000000 :BAN00031: 31 0.452703 0.478191 2.00000000 :BAN00032: 32 0.464645 0.523109 2.00000000 :BAN00033: 33 0.491855 0.550605 2.00000000 :BAN00034: 34 0.493127 0.585596 1.99871932 :BAN00035: 35 0.521370 0.585596 1.99767868 :BAN00036: 36 0.530725 0.599598 1.77738592 :BAN00037: 37 0.550862 0.708344 0.12083100 :BAN00038: 38 0.552352 0.738548 0.10538508 :BAN00039: 39 0.628203 0.789130 0.00000000 :BAN00040: 40 0.628623 0.801077 0.00000000 :BAN00041: 41 0.792090 0.877376 0.00000000 :BAN00042: 42 0.812813 0.878548 0.00000000 :BAN00043: 43 0.857102 0.884542 0.00000000 Energy to separate low and high energystates: 0.16468 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08399 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65848 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.857178 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3523 6.3790 6.0954 0.0247 2.0979 4.2811 0.0000 1.2422 1.2926 1.0906 2.4700 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1872 6.0594 -3.2703 0.0906 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4019 0.3195 0.4121 6.0048 0.5068 0.0196 0.4436 :VZZ001: EFG INSIDE SPHERE 1 = 1.824009 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.908494 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6900 0.0984 0.0102 0.5636 1.1264 0.0000 0.0163 0.0235 0.0224 0.0362 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0266 -0.1474 0.0180 -0.3326 0.0014 -1.4314 0.0004 -1.9281 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.4161 1.6720 0.4132 0.0970 0.5010 0.0097 0.5064 :VZZ002: EFG INSIDE SPHERE 2 = -0.311393 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419367 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4934 0.0472 0.0133 1.4800 3.0134 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6644 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3958 4.3120 0.3256 0.0162 0.3710 0.0041 0.3580 :VZZ003: EFG INSIDE SPHERE 3 = 1.304432 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.447595 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0042 0.3814 0.1632 1.6675 3.3367 0.0000 0.0454 0.0481 0.0938 0.1941 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7156 -0.4825 0.0204 -0.5298 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2886 0.3492 0.3610 0.3473 0.1570 0.3770 :VZZ004: EFG INSIDE SPHERE 4 = 1.258133 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.349766470 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0038811118 = 26.0971564251 sum_i Sigma_oo(i)*n(i)/2= 81.439223544 *n/2= 81.5030485292 :EORB -0.661365469772 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.210214891 Ry :2S 001: 2S -59.137675328 Ry :2PP001: 2P* -50.839603220 Ry :2P 001: 2P -49.922204263 Ry :3S 001: 3S -5.804847464 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.813 0.000 0.000 -397.813 :1S 002: 1S -152.078647860 Ry :2S 002: 2S -11.708294568 Ry :2PP002: 2P* -8.113627120 Ry :2P 002: 2P -8.046314072 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507175472 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.636 0.000 0.000 -790.636 :1S 004: 1S -2844.631418422 Ry :2S 004: 2S -451.615612270 Ry :2PP004: 2P* -425.829913946 Ry :2P 004: 2P -395.464563448 Ry :3S 004: 3S -95.620517692 Ry :3PP004: 3P* -84.754554877 Ry :3P 004: 3P -78.836073794 Ry :3DD004: 3D* -59.814225036 Ry :3D 004: 3D -58.548067710 Ry :4S 004: 4S -18.326670314 Ry :4PP004: 4P* -14.329882614 Ry :4P 004: 4P -13.072146627 Ry :4DD004: 4D* -6.523809609 Ry :4D 004: 4D -6.305707358 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.214001 0.000000 14883.084549 14889.298550 :RTO002: 2 12.223903 0.000000 2355.945950 2368.169854 :RTO003: 3 15.204609 0.000000 304.047053 319.251661 :RTO004: 4 321.402878 0.000000 350518.774788 350840.177666 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7346973 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8556496 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9075630 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4193671 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4447911 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289627 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645689 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9081701 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191960 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435837 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0132763 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009309 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001344 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0009222 :DIS : CHARGE DISTANCE ( 0.0132763 for atom 1 spin 1) 0.0038159 :BIG check (qbig,qrms,qtot) 0.443D-02 0.472D-02 0.382D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73226 DISTAN 0.0018646 :CHARG: CLM CHARGE TOTAL 6.14349 DISTAN 0.0042909 :REDuction and DMIX in Broyd: 1.0906 0.2000 :INFO : Dynamic rescale 0.330D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.9863 Expected 0.0055 Next 0.0017 All 0.9848 :INFO : Bounds 0.860D-01 0.200D+00 0.575D+02 0.860D-01 :DIRM : MEMORY 8/8 RESCALE 3.303 RED 0.986 PRED 0.006 NEXT 0.002 :INFO : DMIXM and Projections 0.860D-01 0.174D-02 :DIRP : |BROYD|= 0.538D-03 |PRATT|= 0.199D-02 ANGLE= 136.9 DEGREES :DIRB : |BROYD|= 0.230D-02 |PRATT|= 0.156D-01 ANGLE= 140.9 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289221 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645874 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9081863 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191903 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435750 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.558474 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 55.543 0.000 0.000 55.543 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 128.040 0.000 0.000 128.040 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 55.543 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.040 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 55.543000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.040000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE399:399. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51345E+00 :EFG001: EFG = 1.53645 *10**21 V / m**2 V20 TOT/SRF= 1.33060 -0.07488 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76822 0.00000 0.00000 -0.76822 0.00000 0.00000 0.00000 -0.76822 0.00000 0.00000 -0.76822 0.00000 0.00000 0.00000 1.53645 0.00000 0.00000 1.53645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33856E+00 :EFG002: EFG = -0.32904 *10**21 V / m**2 V20 TOT/SRF= -0.28496 -0.04842 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16452 0.00000 0.00000 0.16452 0.00000 0.00000 0.00000 0.16452 0.00000 0.00000 0.16452 0.00000 0.00000 0.00000 -0.32904 0.00000 0.00000 -0.32904 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66670E+00 :EFG003: EFG = 1.24585 *10**21 V / m**2 V20 TOT/SRF= 1.07894 -0.05376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.62292 0.00000 0.00000 -0.62292 0.00000 0.00000 0.00000 -0.62292 0.00000 0.00000 -0.62292 0.00000 0.00000 0.00000 1.24585 0.00000 0.00000 1.24585 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10467E+00 :EFG004: EFG = 1.37815 *10**21 V / m**2 V20 TOT/SRF= 1.19352 0.00616 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68908 0.00000 0.00000 -0.68908 0.00000 0.00000 0.00000 -0.68908 0.00000 0.00000 -0.68908 0.00000 0.00000 0.00000 1.37815 0.00000 0.00000 1.37815 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 453.815 0.000 0.000 453.815 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.356 0.000 0.000 918.356 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4711272E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4711272E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2790280E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2790280E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748300E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748300E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124616E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124616E-02 :DEN : DENSITY INTEGRALS = -15949.835404 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22556 -0.39759 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61711 0.22556 -0.84267 v5,v5c,v5x -1.21207 -0.39759 -0.81448 :VZERY:v0,v0c,v0x -0.76714 0.00000 -0.76714 v5,v5c,v5x -0.76714 0.00000 -0.76714 :VZERX:v0,v0c,v0x 0.35866 1.00392 -0.64526 v5,v5c,v5x 0.35866 1.00392 -0.64526 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3178402 -3.3178402 -3.3127258 -3.3127258 -3.3045110 :EIG00006: -3.3033620 -1.6910154 -1.6735771 -0.7673939 -0.6597081 :EIG00011: -0.5026451 -0.5026451 -0.4781531 -0.4676161 -0.4676161 :EIG00016: -0.3794709 -0.2205943 -0.1125495 0.2691766 0.3085282 :EIG00021: 0.3152230 0.3310857 0.3310857 0.3435036 0.3435036 :EIG00026: 0.3574196 0.4011026 0.4063544 0.4063544 0.4527085 :EIG00031: 0.4527085 0.5172102 0.5506191 0.5812066 0.5851724 :EIG00036: 0.5851724 0.6058447 0.7369748 0.7880321 0.8010891 :EIG00041: 0.8010891 0.8128147 0.8751697 0.8806579 0.8898766 :EIG00046: 0.8898766 0.8992633 0.8992633 0.9011742 0.9026960 :EIG00051: 0.9111029 0.9111029 0.9147550 0.9199096 0.9245837 :EIG00056: 0.9245837 0.9555852 0.9737738 1.0005259 1.0326426 :EIG00061: 1.0562674 1.0892697 1.1240918 1.1240918 1.1251070 :EIG00066: 1.1301115 1.1301115 1.2250531 1.2984622 1.2984622 :EIG00071: 1.3104607 1.3895903 1.4509525 1.4509525 1.4804633 :EIG00076: 1.5034094 1.5182723 1.5733570 1.6778911 1.6778911 :EIG00081: 1.7015658 1.7513206 1.7513206 1.9064458 1.9479403 :EIG00086: 1.9479403 1.9625345 1.9909716 1.9909716 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.384103 0.448789 2.00000000 :BAN00029: 29 0.401126 0.453119 2.00000000 :BAN00030: 30 0.425343 0.463001 2.00000000 :BAN00031: 31 0.452708 0.478205 2.00000000 :BAN00032: 32 0.464661 0.523129 2.00000000 :BAN00033: 33 0.491870 0.550619 2.00000000 :BAN00034: 34 0.493142 0.585609 1.99872518 :BAN00035: 35 0.521386 0.585609 1.99769251 :BAN00036: 36 0.530744 0.599616 1.77727927 :BAN00037: 37 0.550869 0.708355 0.12087419 :BAN00038: 38 0.552361 0.738554 0.10542885 :BAN00039: 39 0.628224 0.789139 0.00000000 :BAN00040: 40 0.628644 0.801089 0.00000000 :BAN00041: 41 0.792102 0.877382 0.00000000 :BAN00042: 42 0.812815 0.878553 0.00000000 :BAN00043: 43 0.857106 0.884543 0.00000000 Energy to separate low and high energystates: 0.16467 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08401 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.857003 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3523 6.3790 6.0952 0.0247 2.0979 4.2811 0.0000 1.2421 1.2926 1.0906 2.4699 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1872 6.0594 -3.2703 0.0906 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4019 0.3196 0.4121 6.0046 0.5068 0.0196 0.4436 :VZZ001: EFG INSIDE SPHERE 1 = 1.827277 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.908541 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6900 0.0984 0.0102 0.5636 1.1264 0.0000 0.0163 0.0235 0.0224 0.0363 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0266 -0.1474 0.0180 -0.3326 0.0014 -1.4314 0.0004 -1.9281 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.4161 1.6720 0.4132 0.0970 0.5010 0.0097 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.310928 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419388 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4934 0.0472 0.0133 1.4800 3.0135 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6644 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3958 4.3120 0.3256 0.0162 0.3710 0.0041 0.3580 :VZZ003: EFG INSIDE SPHERE 3 = 1.304434 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.447605 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0042 0.3814 0.1632 1.6675 3.3367 0.0000 0.0454 0.0481 0.0938 0.1941 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7156 -0.4825 0.0204 -0.5298 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2886 0.3492 0.3610 0.3473 0.1570 0.3771 :VZZ004: EFG INSIDE SPHERE 4 = 1.258731 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.349088776 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0038811118 = 26.0971564251 sum_i Sigma_oo(i)*n(i)/2= 81.439223544 *n/2= 81.5030485292 :EORB -0.661365469772 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.210127026 Ry :2S 001: 2S -59.137604369 Ry :2PP001: 2P* -50.839529756 Ry :2P 001: 2P -49.922131032 Ry :3S 001: 3S -5.804813601 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.137 0.000 0.000 -398.137 :1S 002: 1S -152.078627508 Ry :2S 002: 2S -11.708290076 Ry :2PP002: 2P* -8.113621339 Ry :2P 002: 2P -8.046308347 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507188804 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.415 0.000 0.000 -790.415 :1S 004: 1S -2844.631415222 Ry :2S 004: 2S -451.615609380 Ry :2PP004: 2P* -425.829911017 Ry :2P 004: 2P -395.464560535 Ry :3S 004: 3S -95.620514871 Ry :3PP004: 3P* -84.754552051 Ry :3P 004: 3P -78.836070970 Ry :3DD004: 3D* -59.814222221 Ry :3D 004: 3D -58.548064894 Ry :4S 004: 4S -18.326667294 Ry :4PP004: 4P* -14.329879573 Ry :4P 004: 4P -13.072143560 Ry :4DD004: 4D* -6.523806496 Ry :4D 004: 4D -6.305704237 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.214086 0.000000 14883.083597 14889.297683 :RTO002: 2 12.223903 0.000000 2355.945828 2368.169731 :RTO003: 3 15.204666 0.000000 304.047071 319.251737 :RTO004: 4 321.403044 0.000000 350518.774790 350840.177834 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7348914 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8554747 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9076100 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4193879 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4448010 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289221 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645874 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9081863 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191903 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435750 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0135507 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009268 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001518 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0009371 :DIS : CHARGE DISTANCE ( 0.0135507 for atom 1 spin 1) 0.0038916 :BIG check (qbig,qrms,qtot) 0.452D-02 0.481D-02 0.389D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73244 DISTAN 0.0018970 :CHARG: CLM CHARGE TOTAL 6.14349 DISTAN 0.0043758 :REDuction and DMIX in Broyd: 1.0904 0.2000 :INFO : Dynamic rescale 0.336D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.0186 Expected 0.0017 Next 0.0052 All 1.0197 :INFO : Bounds 0.843D-01 0.200D+00 0.192D+02 0.843D-01 :DIRM : MEMORY 8/8 RESCALE 3.359 RED 1.019 PRED 0.002 NEXT 0.005 :INFO : DMIXM and Projections 0.843D-01 0.521D-02 :DIRP : |BROYD|= 0.405D-03 |PRATT|= 0.202D-02 ANGLE= 45.1 DEGREES :DIRB : |BROYD|= 0.160D-02 |PRATT|= 0.156D-01 ANGLE= 45.0 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7290055 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645697 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9081536 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191801 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435938 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.558441 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 55.678 0.000 0.000 55.678 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.941 0.000 0.000 127.941 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 55.678 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.941 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 55.678000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.941000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE400:400. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51345E+00 :EFG001: EFG = 1.53951 *10**21 V / m**2 V20 TOT/SRF= 1.33325 -0.07488 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76975 0.00000 0.00000 -0.76975 0.00000 0.00000 0.00000 -0.76975 0.00000 0.00000 -0.76975 0.00000 0.00000 0.00000 1.53951 0.00000 0.00000 1.53951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33855E+00 :EFG002: EFG = -0.32843 *10**21 V / m**2 V20 TOT/SRF= -0.28443 -0.04838 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16421 0.00000 0.00000 0.16421 0.00000 0.00000 0.00000 0.16421 0.00000 0.00000 0.16421 0.00000 0.00000 0.00000 -0.32843 0.00000 0.00000 -0.32843 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66670E+00 :EFG003: EFG = 1.24607 *10**21 V / m**2 V20 TOT/SRF= 1.07913 -0.05376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.62303 0.00000 0.00000 -0.62303 0.00000 0.00000 0.00000 -0.62303 0.00000 0.00000 -0.62303 0.00000 0.00000 0.00000 1.24607 0.00000 0.00000 1.24607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10468E+00 :EFG004: EFG = 1.37540 *10**21 V / m**2 V20 TOT/SRF= 1.19113 0.00616 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68770 0.00000 0.00000 -0.68770 0.00000 0.00000 0.00000 -0.68770 0.00000 0.00000 -0.68770 0.00000 0.00000 0.00000 1.37540 0.00000 0.00000 1.37540 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 453.627 0.000 0.000 453.627 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.765 0.000 0.000 917.765 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4710664E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4710664E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2790966E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2790966E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748122E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748122E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124565E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124565E-02 :DEN : DENSITY INTEGRALS = -15949.834638 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22556 -0.39760 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61711 0.22556 -0.84267 v5,v5c,v5x -1.21208 -0.39760 -0.81448 :VZERY:v0,v0c,v0x -0.76714 0.00000 -0.76714 v5,v5c,v5x -0.76714 0.00000 -0.76714 :VZERX:v0,v0c,v0x 0.35866 1.00393 -0.64526 v5,v5c,v5x 0.35866 1.00393 -0.64526 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3178692 -3.3178692 -3.3127550 -3.3127550 -3.3045454 :EIG00006: -3.3033964 -1.6910017 -1.6735630 -0.7673918 -0.6597105 :EIG00011: -0.5026337 -0.5026337 -0.4781402 -0.4676041 -0.4676041 :EIG00016: -0.3794640 -0.2206018 -0.1125622 0.2691703 0.3085120 :EIG00021: 0.3152224 0.3310859 0.3310859 0.3434876 0.3434876 :EIG00026: 0.3574127 0.4010818 0.4063419 0.4063419 0.4527065 :EIG00031: 0.4527065 0.5171876 0.5505972 0.5811848 0.5851519 :EIG00036: 0.5851519 0.6058180 0.7369679 0.7880302 0.8010708 :EIG00041: 0.8010708 0.8128215 0.8751569 0.8806737 0.8898919 :EIG00046: 0.8898919 0.8992788 0.8992788 0.9011900 0.9027065 :EIG00051: 0.9111197 0.9111197 0.9147566 0.9199227 0.9245995 :EIG00056: 0.9245995 0.9555923 0.9737842 1.0005294 1.0326492 :EIG00061: 1.0562755 1.0892688 1.1240896 1.1240896 1.1251022 :EIG00066: 1.1301164 1.1301164 1.2250491 1.2984593 1.2984593 :EIG00071: 1.3104607 1.3895899 1.4509496 1.4509496 1.4804529 :EIG00076: 1.5034048 1.5182620 1.5733552 1.6778881 1.6778881 :EIG00081: 1.7015618 1.7513170 1.7513170 1.9064447 1.9479348 :EIG00086: 1.9479348 1.9625346 1.9909713 1.9909713 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.384089 0.448785 2.00000000 :BAN00029: 29 0.401106 0.453117 2.00000000 :BAN00030: 30 0.425338 0.462980 2.00000000 :BAN00031: 31 0.452706 0.478183 2.00000000 :BAN00032: 32 0.464640 0.523105 2.00000000 :BAN00033: 33 0.491850 0.550597 2.00000000 :BAN00034: 34 0.493120 0.585589 1.99872496 :BAN00035: 35 0.521364 0.585589 1.99769150 :BAN00036: 36 0.530721 0.599595 1.77733728 :BAN00037: 37 0.550855 0.708340 0.12084593 :BAN00038: 38 0.552345 0.738545 0.10540033 :BAN00039: 39 0.628198 0.789127 0.00000000 :BAN00040: 40 0.628618 0.801071 0.00000000 :BAN00041: 41 0.792086 0.877397 0.00000000 :BAN00042: 42 0.812822 0.878569 0.00000000 :BAN00043: 43 0.857114 0.884557 0.00000000 Energy to separate low and high energystates: 0.16467 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08399 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65848 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.857138 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3523 6.3790 6.0953 0.0247 2.0979 4.2811 0.0000 1.2421 1.2926 1.0906 2.4700 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1872 6.0594 -3.2703 0.0906 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4019 0.3195 0.4121 6.0048 0.5068 0.0196 0.4436 :VZZ001: EFG INSIDE SPHERE 1 = 1.825076 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.908546 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6900 0.0984 0.0102 0.5636 1.1264 0.0000 0.0163 0.0235 0.0224 0.0363 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0266 -0.1474 0.0180 -0.3326 0.0014 -1.4314 0.0004 -1.9281 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.4161 1.6720 0.4132 0.0970 0.5010 0.0097 0.5064 :VZZ002: EFG INSIDE SPHERE 2 = -0.311331 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419408 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4935 0.0472 0.0133 1.4800 3.0135 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6644 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3958 4.3120 0.3256 0.0162 0.3710 0.0041 0.3580 :VZZ003: EFG INSIDE SPHERE 3 = 1.304454 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.447555 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0042 0.3814 0.1632 1.6675 3.3367 0.0000 0.0454 0.0481 0.0938 0.1941 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7156 -0.4825 0.0204 -0.5298 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2886 0.3492 0.3610 0.3473 0.1570 0.3770 :VZZ004: EFG INSIDE SPHERE 4 = 1.258308 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.349748845 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0038811118 = 26.0971564251 sum_i Sigma_oo(i)*n(i)/2= 81.439223544 *n/2= 81.5030485292 :EORB -0.661365469772 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.210185284 Ry :2S 001: 2S -59.137651890 Ry :2PP001: 2P* -50.839578730 Ry :2P 001: 2P -49.922179872 Ry :3S 001: 3S -5.804845866 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.000 0.000 0.000 -398.000 :1S 002: 1S -152.078682594 Ry :2S 002: 2S -11.708326059 Ry :2PP002: 2P* -8.113658882 Ry :2P 002: 2P -8.046345817 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507203987 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.852 0.000 0.000 -789.852 :1S 004: 1S -2844.631393257 Ry :2S 004: 2S -451.615587509 Ry :2PP004: 2P* -425.829889102 Ry :2P 004: 2P -395.464538634 Ry :3S 004: 3S -95.620493714 Ry :3PP004: 3P* -84.754530856 Ry :3P 004: 3P -78.836049824 Ry :3DD004: 3D* -59.814200947 Ry :3D 004: 3D -58.548043636 Ry :4S 004: 4S -18.326647986 Ry :4PP004: 4P* -14.329860379 Ry :4P 004: 4P -13.072124514 Ry :4DD004: 4D* -6.523787772 Ry :4D 004: 4D -6.305685565 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.214068 0.000000 14883.084070 14889.298138 :RTO002: 2 12.224029 0.000000 2355.945991 2368.170020 :RTO003: 3 15.204714 0.000000 304.047088 319.251802 :RTO004: 4 321.402377 0.000000 350518.774566 350840.176943 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7346726 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8556099 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9076145 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4194080 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4447507 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7290055 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645697 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9081536 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191801 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435938 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0133848 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009066 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001762 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008865 :DIS : CHARGE DISTANCE ( 0.0133848 for atom 1 spin 1) 0.0038385 :BIG check (qbig,qrms,qtot) 0.446D-02 0.475D-02 0.384D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73228 DISTAN 0.0018729 :CHARG: CLM CHARGE TOTAL 6.14349 DISTAN 0.0043212 :REDuction and DMIX in Broyd: 1.0905 0.2000 :INFO : Dynamic rescale 0.343D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.9874 Expected 0.0052 Next 0.0017 All 0.9875 :INFO : Bounds 0.854D-01 0.200D+00 0.585D+02 0.854D-01 :DIRM : MEMORY 8/8 RESCALE 3.430 RED 0.987 PRED 0.005 NEXT 0.002 :INFO : DMIXM and Projections 0.854D-01 0.171D-02 :DIRP : |BROYD|= 0.216D-03 |PRATT|= 0.206D-02 ANGLE= 101.8 DEGREES :DIRB : |BROYD|= 0.515D-03 |PRATT|= 0.156D-01 ANGLE= 102.0 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289504 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645892 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9081665 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191870 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435820 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.558466 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 55.627 0.000 0.000 55.627 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.913 0.000 0.000 127.913 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 55.627 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.913 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 55.627000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.913000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE401:401. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51346E+00 :EFG001: EFG = 1.53827 *10**21 V / m**2 V20 TOT/SRF= 1.33218 -0.07487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76913 0.00000 0.00000 -0.76913 0.00000 0.00000 0.00000 -0.76913 0.00000 0.00000 -0.76913 0.00000 0.00000 0.00000 1.53827 0.00000 0.00000 1.53827 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33856E+00 :EFG002: EFG = -0.32963 *10**21 V / m**2 V20 TOT/SRF= -0.28546 -0.04842 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16481 0.00000 0.00000 0.16481 0.00000 0.00000 0.00000 0.16481 0.00000 0.00000 0.16481 0.00000 0.00000 0.00000 -0.32963 0.00000 0.00000 -0.32963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66670E+00 :EFG003: EFG = 1.24580 *10**21 V / m**2 V20 TOT/SRF= 1.07890 -0.05376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.62290 0.00000 0.00000 -0.62290 0.00000 0.00000 0.00000 -0.62290 0.00000 0.00000 -0.62290 0.00000 0.00000 0.00000 1.24580 0.00000 0.00000 1.24580 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10467E+00 :EFG004: EFG = 1.37576 *10**21 V / m**2 V20 TOT/SRF= 1.19145 0.00616 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68788 0.00000 0.00000 -0.68788 0.00000 0.00000 0.00000 -0.68788 0.00000 0.00000 -0.68788 0.00000 0.00000 0.00000 1.37576 0.00000 0.00000 1.37576 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 453.704 0.000 0.000 453.704 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.327 0.000 0.000 918.327 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4710971E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4710971E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2790564E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2790564E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748244E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748244E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124609E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124609E-02 :DEN : DENSITY INTEGRALS = -15949.834142 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22555 -0.39759 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61711 0.22555 -0.84267 v5,v5c,v5x -1.21207 -0.39759 -0.81448 :VZERY:v0,v0c,v0x -0.76714 0.00000 -0.76714 v5,v5c,v5x -0.76714 0.00000 -0.76714 :VZERX:v0,v0c,v0x 0.35866 1.00392 -0.64526 v5,v5c,v5x 0.35866 1.00392 -0.64526 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3178609 -3.3178609 -3.3127467 -3.3127467 -3.3045313 :EIG00006: -3.3033823 -1.6910132 -1.6735747 -0.7673949 -0.6597108 :EIG00011: -0.5026441 -0.5026441 -0.4781504 -0.4676148 -0.4676148 :EIG00016: -0.3794699 -0.2205940 -0.1125524 0.2691734 0.3085221 :EIG00021: 0.3152207 0.3310841 0.3310841 0.3434965 0.3434965 :EIG00026: 0.3574160 0.4010903 0.4063503 0.4063503 0.4527057 :EIG00031: 0.4527057 0.5171978 0.5506048 0.5811948 0.5851614 :EIG00036: 0.5851614 0.6058259 0.7369720 0.7880289 0.8010789 :EIG00041: 0.8010789 0.8128155 0.8751623 0.8806608 0.8898793 :EIG00046: 0.8898793 0.8992670 0.8992670 0.9011774 0.9026980 :EIG00051: 0.9111069 0.9111069 0.9147560 0.9199122 0.9245866 :EIG00056: 0.9245866 0.9555848 0.9737758 1.0005248 1.0326438 :EIG00061: 1.0562673 1.0892689 1.1240908 1.1240908 1.1251042 :EIG00066: 1.1301128 1.1301128 1.2250509 1.2984598 1.2984598 :EIG00071: 1.3104596 1.3895904 1.4509516 1.4509516 1.4804581 :EIG00076: 1.5034091 1.5182692 1.5733551 1.6778900 1.6778900 :EIG00081: 1.7015669 1.7513178 1.7513178 1.9064447 1.9479374 :EIG00086: 1.9479374 1.9625352 1.9909720 1.9909720 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.384097 0.448786 2.00000000 :BAN00029: 29 0.401114 0.453117 2.00000000 :BAN00030: 30 0.425339 0.462989 2.00000000 :BAN00031: 31 0.452706 0.478192 2.00000000 :BAN00032: 32 0.464649 0.523116 2.00000000 :BAN00033: 33 0.491859 0.550605 2.00000000 :BAN00034: 34 0.493130 0.585598 1.99872507 :BAN00035: 35 0.521373 0.585598 1.99769171 :BAN00036: 36 0.530731 0.599605 1.77730607 :BAN00037: 37 0.550860 0.708347 0.12086203 :BAN00038: 38 0.552351 0.738550 0.10541512 :BAN00039: 39 0.628207 0.789132 0.00000000 :BAN00040: 40 0.628627 0.801079 0.00000000 :BAN00041: 41 0.792093 0.877384 0.00000000 :BAN00042: 42 0.812816 0.878556 0.00000000 :BAN00043: 43 0.857107 0.884546 0.00000000 Energy to separate low and high energystates: 0.16467 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08399 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65849 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.857101 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3523 6.3790 6.0953 0.0247 2.0979 4.2811 0.0000 1.2421 1.2926 1.0906 2.4700 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1872 6.0594 -3.2703 0.0906 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4019 0.3195 0.4121 6.0047 0.5068 0.0196 0.4436 :VZZ001: EFG INSIDE SPHERE 1 = 1.827002 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.908529 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6900 0.0984 0.0102 0.5636 1.1264 0.0000 0.0163 0.0235 0.0224 0.0363 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0266 -0.1474 0.0180 -0.3326 0.0014 -1.4314 0.0004 -1.9281 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.4161 1.6720 0.4132 0.0970 0.5010 0.0097 0.5064 :VZZ002: EFG INSIDE SPHERE 2 = -0.310932 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419390 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4934 0.0472 0.0133 1.4800 3.0135 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6644 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3958 4.3120 0.3256 0.0162 0.3710 0.0041 0.3580 :VZZ003: EFG INSIDE SPHERE 3 = 1.304459 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.447587 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0042 0.3814 0.1632 1.6675 3.3367 0.0000 0.0454 0.0481 0.0938 0.1941 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7156 -0.4825 0.0204 -0.5298 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2886 0.3492 0.3610 0.3473 0.1570 0.3770 :VZZ004: EFG INSIDE SPHERE 4 = 1.258543 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.349560255 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0038811118 = 26.0971564251 sum_i Sigma_oo(i)*n(i)/2= 81.439223544 *n/2= 81.5030485292 :EORB -0.661365469772 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.210173683 Ry :2S 001: 2S -59.137647211 Ry :2PP001: 2P* -50.839573376 Ry :2P 001: 2P -49.922174576 Ry :3S 001: 3S -5.804835806 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.081 0.000 0.000 -398.081 :1S 002: 1S -152.078650269 Ry :2S 002: 2S -11.708305025 Ry :2PP002: 2P* -8.113636931 Ry :2P 002: 2P -8.046323907 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507192283 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.379 0.000 0.000 -790.379 :1S 004: 1S -2844.631408697 Ry :2S 004: 2S -451.615602977 Ry :2PP004: 2P* -425.829904580 Ry :2P 004: 2P -395.464554109 Ry :3S 004: 3S -95.620508921 Ry :3PP004: 3P* -84.754546077 Ry :3P 004: 3P -78.836065026 Ry :3DD004: 3D* -59.814216200 Ry :3D 004: 3D -58.548058884 Ry :4S 004: 4S -18.326662400 Ry :4PP004: 4P* -14.329874740 Ry :4P 004: 4P -13.072138806 Ry :4DD004: 4D* -6.523801915 Ry :4D 004: 4D -6.305699683 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.214037 0.000000 14883.084047 14889.298084 :RTO002: 2 12.223951 0.000000 2355.945894 2368.169845 :RTO003: 3 15.204673 0.000000 304.047072 319.251745 :RTO004: 4 321.402781 0.000000 350518.774645 350840.177426 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7347515 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8555729 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9075976 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4193905 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4447826 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289504 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645892 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9081665 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191870 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435820 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0134000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009171 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001558 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0009191 :DIS : CHARGE DISTANCE ( 0.0134000 for atom 1 spin 1) 0.0038480 :BIG check (qbig,qrms,qtot) 0.447D-02 0.476D-02 0.385D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73243 DISTAN 0.0018767 :CHARG: CLM CHARGE TOTAL 6.14349 DISTAN 0.0043283 :REDuction and DMIX in Broyd: 1.0905 0.2000 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 1.0018 Expected 0.0017 Next 0.0048 All 1.0017 :INFO : Bounds 0.852D-01 0.200D+00 0.210D+02 0.852D-01 :DIRM : MEMORY 8/8 RESCALE 3.518 RED 1.002 PRED 0.002 NEXT 0.005 :INFO : DMIXM and Projections 0.852D-01 0.476D-02 :DIRP : |BROYD|= 0.551D-03 |PRATT|= 0.211D-02 ANGLE= 153.0 DEGREES :DIRB : |BROYD|= 0.255D-02 |PRATT|= 0.156D-01 ANGLE= 140.9 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289327 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645815 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9081808 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191927 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435787 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.558459 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 55.623 0.000 0.000 55.623 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.948 0.000 0.000 127.948 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 55.623 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.948 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 55.623000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.948000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE402:402. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51344E+00 :EFG001: EFG = 1.53375 *10**21 V / m**2 V20 TOT/SRF= 1.32827 -0.07488 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76688 0.00000 0.00000 -0.76688 0.00000 0.00000 0.00000 -0.76688 0.00000 0.00000 -0.76688 0.00000 0.00000 0.00000 1.53375 0.00000 0.00000 1.53375 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33855E+00 :EFG002: EFG = -0.32775 *10**21 V / m**2 V20 TOT/SRF= -0.28384 -0.04840 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16387 0.00000 0.00000 0.16387 0.00000 0.00000 0.00000 0.16387 0.00000 0.00000 0.16387 0.00000 0.00000 0.00000 -0.32775 0.00000 0.00000 -0.32775 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66670E+00 :EFG003: EFG = 1.24601 *10**21 V / m**2 V20 TOT/SRF= 1.07908 -0.05375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.62301 0.00000 0.00000 -0.62301 0.00000 0.00000 0.00000 -0.62301 0.00000 0.00000 -0.62301 0.00000 0.00000 0.00000 1.24601 0.00000 0.00000 1.24601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10467E+00 :EFG004: EFG = 1.38072 *10**21 V / m**2 V20 TOT/SRF= 1.19574 0.00617 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.69036 0.00000 0.00000 -0.69036 0.00000 0.00000 0.00000 -0.69036 0.00000 0.00000 -0.69036 0.00000 0.00000 0.00000 1.38072 0.00000 0.00000 1.38072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 453.717 0.000 0.000 453.717 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.895 0.000 0.000 917.895 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4711351E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4711351E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2790019E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2790019E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748281E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748281E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124586E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124586E-02 :DEN : DENSITY INTEGRALS = -15949.836292 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22557 -0.39759 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61710 0.22557 -0.84267 v5,v5c,v5x -1.21207 -0.39759 -0.81448 :VZERY:v0,v0c,v0x -0.76714 0.00000 -0.76714 v5,v5c,v5x -0.76714 0.00000 -0.76714 :VZERX:v0,v0c,v0x 0.35866 1.00392 -0.64526 v5,v5c,v5x 0.35866 1.00392 -0.64526 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3178344 -3.3178344 -3.3127200 -3.3127200 -3.3045042 :EIG00006: -3.3033552 -1.6910088 -1.6735706 -0.7673880 -0.6597016 :EIG00011: -0.5026386 -0.5026386 -0.4781475 -0.4676097 -0.4676097 :EIG00016: -0.3794662 -0.2206002 -0.1125571 0.2691773 0.3085244 :EIG00021: 0.3152286 0.3310908 0.3310908 0.3435026 0.3435026 :EIG00026: 0.3574205 0.4011053 0.4063515 0.4063515 0.4527148 :EIG00031: 0.4527148 0.5172134 0.5506209 0.5812076 0.5851744 :EIG00036: 0.5851744 0.6058505 0.7369731 0.7880351 0.8010883 :EIG00041: 0.8010883 0.8128181 0.8751691 0.8806661 0.8898841 :EIG00046: 0.8898841 0.8992697 0.8992697 0.9011811 0.9027006 :EIG00051: 0.9111099 0.9111099 0.9147553 0.9199159 0.9245915 :EIG00056: 0.9245915 0.9555897 0.9737795 1.0005295 1.0326463 :EIG00061: 1.0562726 1.0892714 1.1240915 1.1240915 1.1251067 :EIG00066: 1.1301139 1.1301139 1.2250539 1.2984630 1.2984630 :EIG00071: 1.3104633 1.3895892 1.4509510 1.4509510 1.4804618 :EIG00076: 1.5034053 1.5182673 1.5733586 1.6778914 1.6778914 :EIG00081: 1.7015631 1.7513221 1.7513221 1.9064461 1.9479394 :EIG00086: 1.9479394 1.9625347 1.9909711 1.9909711 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.384101 0.448794 2.00000000 :BAN00029: 29 0.401129 0.453124 2.00000000 :BAN00030: 30 0.425347 0.463004 2.00000000 :BAN00031: 31 0.452715 0.478208 2.00000000 :BAN00032: 32 0.464663 0.523132 2.00000000 :BAN00033: 33 0.491870 0.550621 2.00000000 :BAN00034: 34 0.493144 0.585611 1.99872313 :BAN00035: 35 0.521389 0.585611 1.99768844 :BAN00036: 36 0.530746 0.599616 1.77727877 :BAN00037: 37 0.550868 0.708355 0.12087608 :BAN00038: 38 0.552361 0.738552 0.10543358 :BAN00039: 39 0.628228 0.789139 0.00000000 :BAN00040: 40 0.628648 0.801088 0.00000000 :BAN00041: 41 0.792102 0.877389 0.00000000 :BAN00042: 42 0.812818 0.878561 0.00000000 :BAN00043: 43 0.857111 0.884549 0.00000000 Energy to separate low and high energystates: 0.16467 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08401 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.856946 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3523 6.3790 6.0951 0.0247 2.0979 4.2811 0.0000 1.2421 1.2926 1.0906 2.4699 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1872 6.0594 -3.2703 0.0906 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4019 0.3196 0.4121 6.0046 0.5068 0.0196 0.4436 :VZZ001: EFG INSIDE SPHERE 1 = 1.827668 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.908578 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6901 0.0984 0.0102 0.5636 1.1264 0.0000 0.0163 0.0235 0.0224 0.0363 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0266 -0.1474 0.0180 -0.3326 0.0014 -1.4314 0.0004 -1.9281 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.4161 1.6720 0.4132 0.0970 0.5010 0.0097 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.311232 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419386 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4934 0.0472 0.0133 1.4800 3.0135 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6644 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3958 4.3120 0.3256 0.0162 0.3710 0.0041 0.3580 :VZZ003: EFG INSIDE SPHERE 3 = 1.304439 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.447599 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0042 0.3814 0.1632 1.6675 3.3367 0.0000 0.0454 0.0481 0.0938 0.1941 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7156 -0.4825 0.0204 -0.5298 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2886 0.3492 0.3610 0.3474 0.1570 0.3770 :VZZ004: EFG INSIDE SPHERE 4 = 1.258623 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.348860099 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0038811118 = 26.0971564251 sum_i Sigma_oo(i)*n(i)/2= 81.439223544 *n/2= 81.5030485292 :EORB -0.661365469772 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.210126262 Ry :2S 001: 2S -59.137594949 Ry :2PP001: 2P* -50.839521330 Ry :2P 001: 2P -49.922122522 Ry :3S 001: 3S -5.804806687 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.010 0.000 0.000 -398.010 :1S 002: 1S -152.078651889 Ry :2S 002: 2S -11.708306694 Ry :2PP002: 2P* -8.113638580 Ry :2P 002: 2P -8.046325557 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507185384 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.002 0.000 0.000 -790.002 :1S 004: 1S -2844.631404721 Ry :2S 004: 2S -451.615599201 Ry :2PP004: 2P* -425.829900773 Ry :2P 004: 2P -395.464550314 Ry :3S 004: 3S -95.620505244 Ry :3PP004: 3P* -84.754542395 Ry :3P 004: 3P -78.836061347 Ry :3DD004: 3D* -59.814212518 Ry :3D 004: 3D -58.548055203 Ry :4S 004: 4S -18.326658651 Ry :4PP004: 4P* -14.329870981 Ry :4P 004: 4P -13.072135036 Ry :4DD004: 4D* -6.523798119 Ry :4D 004: 4D -6.305695884 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.214095 0.000000 14883.083602 14889.297696 :RTO002: 2 12.223969 0.000000 2355.945902 2368.169871 :RTO003: 3 15.204669 0.000000 304.047077 319.251746 :RTO004: 4 321.402929 0.000000 350518.774654 350840.177582 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7349472 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8554179 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9076467 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4193858 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4447953 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289327 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645815 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9081808 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191927 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435787 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0136344 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009132 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001491 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0009314 :DIS : CHARGE DISTANCE ( 0.0136344 for atom 1 spin 1) 0.0039070 :BIG check (qbig,qrms,qtot) 0.454D-02 0.484D-02 0.391D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73242 DISTAN 0.0019145 :CHARG: CLM CHARGE TOTAL 6.14349 DISTAN 0.0044099 :REDuction and DMIX in Broyd: 1.0904 0.2000 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 1.0195 Expected 0.0048 Next 0.0020 All 1.0189 :INFO : Bounds 0.836D-01 0.200D+00 0.513D+02 0.836D-01 :DIRM : MEMORY 8/8 RESCALE 3.528 RED 1.019 PRED 0.005 NEXT 0.002 :INFO : DMIXM and Projections 0.836D-01 0.195D-02 :DIRP : |BROYD|= 0.873D-03 |PRATT|= 0.212D-02 ANGLE= 24.4 DEGREES :DIRB : |BROYD|= 0.406D-02 |PRATT|= 0.156D-01 ANGLE= 38.4 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289820 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645934 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9081418 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191858 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435880 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.558429 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 55.707 0.000 0.000 55.707 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.893 0.000 0.000 127.893 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 55.707 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.893 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 55.707000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.893000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE403:403. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51347E+00 :EFG001: EFG = 1.54029 *10**21 V / m**2 V20 TOT/SRF= 1.33393 -0.07487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77014 0.00000 0.00000 -0.77014 0.00000 0.00000 0.00000 -0.77014 0.00000 0.00000 -0.77014 0.00000 0.00000 0.00000 1.54029 0.00000 0.00000 1.54029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33855E+00 :EFG002: EFG = -0.33047 *10**21 V / m**2 V20 TOT/SRF= -0.28620 -0.04842 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16524 0.00000 0.00000 0.16524 0.00000 0.00000 0.00000 0.16524 0.00000 0.00000 0.16524 0.00000 0.00000 0.00000 -0.33047 0.00000 0.00000 -0.33047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66670E+00 :EFG003: EFG = 1.24570 *10**21 V / m**2 V20 TOT/SRF= 1.07880 -0.05376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.62285 0.00000 0.00000 -0.62285 0.00000 0.00000 0.00000 -0.62285 0.00000 0.00000 -0.62285 0.00000 0.00000 0.00000 1.24570 0.00000 0.00000 1.24570 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10467E+00 :EFG004: EFG = 1.37317 *10**21 V / m**2 V20 TOT/SRF= 1.18920 0.00615 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68658 0.00000 0.00000 -0.68658 0.00000 0.00000 0.00000 -0.68658 0.00000 0.00000 -0.68658 0.00000 0.00000 0.00000 1.37317 0.00000 0.00000 1.37317 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 453.645 0.000 0.000 453.645 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.182 0.000 0.000 918.182 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4710657E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4710657E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2790918E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2790918E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748207E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748207E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124611E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124611E-02 :DEN : DENSITY INTEGRALS = -15949.832842 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22556 -0.39759 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61711 0.22556 -0.84267 v5,v5c,v5x -1.21207 -0.39759 -0.81448 :VZERY:v0,v0c,v0x -0.76714 0.00000 -0.76714 v5,v5c,v5x -0.76714 0.00000 -0.76714 :VZERX:v0,v0c,v0x 0.35866 1.00392 -0.64526 v5,v5c,v5x 0.35866 1.00392 -0.64526 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3178841 -3.3178841 -3.3127700 -3.3127700 -3.3045540 :EIG00006: -3.3034050 -1.6910098 -1.6735713 -0.7673923 -0.6597085 :EIG00011: -0.5026416 -0.5026416 -0.4781467 -0.4676124 -0.4676124 :EIG00016: -0.3794673 -0.2205965 -0.1125583 0.2691711 0.3085142 :EIG00021: 0.3152223 0.3310856 0.3310856 0.3434867 0.3434867 :EIG00026: 0.3574132 0.4010751 0.4063436 0.4063436 0.4527070 :EIG00031: 0.4527070 0.5171830 0.5505882 0.5811814 0.5851479 :EIG00036: 0.5851479 0.6058043 0.7369691 0.7880251 0.8010665 :EIG00041: 0.8010665 0.8128164 0.8751529 0.8806650 0.8898829 :EIG00046: 0.8898829 0.8992712 0.8992712 0.9011812 0.9027005 :EIG00051: 0.9111115 0.9111115 0.9147562 0.9199157 0.9245903 :EIG00056: 0.9245903 0.9555855 0.9737781 1.0005248 1.0326452 :EIG00061: 1.0562686 1.0892677 1.1240894 1.1240894 1.1251023 :EIG00066: 1.1301144 1.1301144 1.2250493 1.2984576 1.2984576 :EIG00071: 1.3104591 1.3895899 1.4509503 1.4509503 1.4804500 :EIG00076: 1.5034062 1.5182652 1.5733541 1.6778883 1.6778883 :EIG00081: 1.7015664 1.7513160 1.7513160 1.9064428 1.9479344 :EIG00086: 1.9479344 1.9625359 1.9909714 1.9909714 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.384089 0.448785 2.00000000 :BAN00029: 29 0.401099 0.453118 2.00000000 :BAN00030: 30 0.425338 0.462976 2.00000000 :BAN00031: 31 0.452707 0.478176 2.00000000 :BAN00032: 32 0.464635 0.523101 2.00000000 :BAN00033: 33 0.491848 0.550588 2.00000000 :BAN00034: 34 0.493115 0.585585 1.99872600 :BAN00035: 35 0.521358 0.585585 1.99769323 :BAN00036: 36 0.530716 0.599593 1.77732865 :BAN00037: 37 0.550850 0.708337 0.12085067 :BAN00038: 38 0.552340 0.738546 0.10540145 :BAN00039: 39 0.628188 0.789123 0.00000000 :BAN00040: 40 0.628608 0.801067 0.00000000 :BAN00041: 41 0.792081 0.877388 0.00000000 :BAN00042: 42 0.812816 0.878560 0.00000000 :BAN00043: 43 0.857107 0.884549 0.00000000 Energy to separate low and high energystates: 0.16467 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08398 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65847 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.857206 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3523 6.3790 6.0954 0.0247 2.0979 4.2811 0.0000 1.2421 1.2926 1.0906 2.4700 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1872 6.0594 -3.2703 0.0906 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4019 0.3195 0.4121 6.0049 0.5068 0.0196 0.4436 :VZZ001: EFG INSIDE SPHERE 1 = 1.826674 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.908521 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6900 0.0984 0.0102 0.5636 1.1264 0.0000 0.0163 0.0235 0.0224 0.0363 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0266 -0.1474 0.0180 -0.3326 0.0014 -1.4314 0.0004 -1.9281 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.4161 1.6720 0.4132 0.0970 0.5009 0.0097 0.5064 :VZZ002: EFG INSIDE SPHERE 2 = -0.310871 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419383 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4934 0.0472 0.0133 1.4800 3.0134 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6644 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3958 4.3120 0.3256 0.0162 0.3710 0.0041 0.3580 :VZZ003: EFG INSIDE SPHERE 3 = 1.304513 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.447569 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0042 0.3814 0.1632 1.6675 3.3367 0.0000 0.0454 0.0481 0.0938 0.1941 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7156 -0.4825 0.0204 -0.5298 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2886 0.3492 0.3610 0.3473 0.1570 0.3770 :VZZ004: EFG INSIDE SPHERE 4 = 1.258364 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.350045838 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0038811118 = 26.0971564251 sum_i Sigma_oo(i)*n(i)/2= 81.439223544 *n/2= 81.5030485292 :EORB -0.661365469772 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.210216393 Ry :2S 001: 2S -59.137689984 Ry :2PP001: 2P* -50.839616435 Ry :2P 001: 2P -49.922217604 Ry :3S 001: 3S -5.804860473 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.076 0.000 0.000 -398.076 :1S 002: 1S -152.078677761 Ry :2S 002: 2S -11.708325118 Ry :2PP002: 2P* -8.113657638 Ry :2P 002: 2P -8.046344582 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507188862 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.249 0.000 0.000 -790.249 :1S 004: 1S -2844.631401991 Ry :2S 004: 2S -451.615596368 Ry :2PP004: 2P* -425.829897943 Ry :2P 004: 2P -395.464547482 Ry :3S 004: 3S -95.620502675 Ry :3PP004: 3P* -84.754539811 Ry :3P 004: 3P -78.836058785 Ry :3DD004: 3D* -59.814209897 Ry :3D 004: 3D -58.548052588 Ry :4S 004: 4S -18.326656961 Ry :4PP004: 4P* -14.329869346 Ry :4P 004: 4P -13.072133473 Ry :4DD004: 4D* -6.523796711 Ry :4D 004: 4D -6.305694501 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.213991 0.000000 14883.084422 14889.298413 :RTO002: 2 12.224021 0.000000 2355.945957 2368.169978 :RTO003: 3 15.204669 0.000000 304.047071 319.251739 :RTO004: 4 321.402569 0.000000 350518.774536 350840.177105 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7346065 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8556784 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9075895 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4193833 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4447651 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289820 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645934 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9081418 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191858 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435880 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0132428 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009031 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001510 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0009024 :DIS : CHARGE DISTANCE ( 0.0132428 for atom 1 spin 1) 0.0037998 :BIG check (qbig,qrms,qtot) 0.441D-02 0.470D-02 0.380D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73243 DISTAN 0.0018524 :CHARG: CLM CHARGE TOTAL 6.14349 DISTAN 0.0042759 :REDuction and DMIX in Broyd: 1.0906 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9686 Expected 0.0020 Next 0.0033 All 0.9696 :INFO : Bounds 0.863D-01 0.200D+00 0.299D+02 0.863D-01 :DIRM : MEMORY 8/8 RESCALE 3.574 RED 0.969 PRED 0.002 NEXT 0.003 :INFO : DMIXM and Projections 0.863D-01 0.334D-02 :DIRP : |BROYD|= 0.551D-03 |PRATT|= 0.214D-02 ANGLE= 21.5 DEGREES :DIRB : |BROYD|= 0.257D-02 |PRATT|= 0.156D-01 ANGLE= 37.4 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7290233 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8646037 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9081033 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191823 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435990 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.558478 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 55.569 0.000 0.000 55.569 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.933 0.000 0.000 127.933 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 55.569 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.933 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 55.569000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.933000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE404:404. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51348E+00 :EFG001: EFG = 1.54413 *10**21 V / m**2 V20 TOT/SRF= 1.33725 -0.07486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77206 0.00000 0.00000 -0.77206 0.00000 0.00000 0.00000 -0.77206 0.00000 0.00000 -0.77206 0.00000 0.00000 0.00000 1.54413 0.00000 0.00000 1.54413 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33854E+00 :EFG002: EFG = -0.33221 *10**21 V / m**2 V20 TOT/SRF= -0.28770 -0.04844 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16610 0.00000 0.00000 0.16610 0.00000 0.00000 0.00000 0.16610 0.00000 0.00000 0.16610 0.00000 0.00000 0.00000 -0.33221 0.00000 0.00000 -0.33221 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66670E+00 :EFG003: EFG = 1.24543 *10**21 V / m**2 V20 TOT/SRF= 1.07858 -0.05376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.62272 0.00000 0.00000 -0.62272 0.00000 0.00000 0.00000 -0.62272 0.00000 0.00000 -0.62272 0.00000 0.00000 0.00000 1.24543 0.00000 0.00000 1.24543 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10467E+00 :EFG004: EFG = 1.36877 *10**21 V / m**2 V20 TOT/SRF= 1.18539 0.00614 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68438 0.00000 0.00000 -0.68438 0.00000 0.00000 0.00000 -0.68438 0.00000 0.00000 -0.68438 0.00000 0.00000 0.00000 1.36877 0.00000 0.00000 1.36877 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 453.574 0.000 0.000 453.574 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.151 0.000 0.000 918.151 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4710237E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4710237E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2791461E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2791461E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748164E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748164E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124616E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124616E-02 :DEN : DENSITY INTEGRALS = -15949.830923 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22556 -0.39759 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61711 0.22556 -0.84267 v5,v5c,v5x -1.21207 -0.39759 -0.81448 :VZERY:v0,v0c,v0x -0.76714 0.00000 -0.76714 v5,v5c,v5x -0.76714 0.00000 -0.76714 :VZERX:v0,v0c,v0x 0.35866 1.00392 -0.64526 v5,v5c,v5x 0.35866 1.00392 -0.64526 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3179221 -3.3179221 -3.3128082 -3.3128082 -3.3045915 :EIG00006: -3.3034425 -1.6910045 -1.6735658 -0.7673895 -0.6597069 :EIG00011: -0.5026381 -0.5026381 -0.4781410 -0.4676087 -0.4676087 :EIG00016: -0.3794636 -0.2205993 -0.1125665 0.2691674 0.3085026 :EIG00021: 0.3152235 0.3310867 0.3310867 0.3434712 0.3434712 :EIG00026: 0.3574082 0.4010504 0.4063334 0.4063334 0.4527074 :EIG00031: 0.4527074 0.5171588 0.5505613 0.5811601 0.5851259 :EIG00036: 0.5851259 0.6057688 0.7369653 0.7880191 0.8010468 :EIG00041: 0.8010468 0.8128180 0.8751379 0.8806721 0.8898891 :EIG00046: 0.8898891 0.8992786 0.8992786 0.9011878 0.9027052 :EIG00051: 0.9111195 0.9111195 0.9147569 0.9199221 0.9245967 :EIG00056: 0.9245967 0.9555864 0.9737821 1.0005249 1.0326477 :EIG00061: 1.0562703 1.0892658 1.1240876 1.1240876 1.1250997 :EIG00066: 1.1301167 1.1301167 1.2250468 1.2984541 1.2984541 :EIG00071: 1.3104579 1.3895894 1.4509488 1.4509488 1.4804374 :EIG00076: 1.5034019 1.5182599 1.5733530 1.6778859 1.6778859 :EIG00081: 1.7015664 1.7513130 1.7513130 1.9064400 1.9479300 :EIG00086: 1.9479300 1.9625370 1.9909709 1.9909709 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.384076 0.448784 2.00000000 :BAN00029: 29 0.401074 0.453119 2.00000000 :BAN00030: 30 0.425335 0.462953 2.00000000 :BAN00031: 31 0.452707 0.478151 2.00000000 :BAN00032: 32 0.464613 0.523076 2.00000000 :BAN00033: 33 0.491829 0.550561 2.00000000 :BAN00034: 34 0.493092 0.585564 1.99872816 :BAN00035: 35 0.521332 0.585564 1.99769706 :BAN00036: 36 0.530691 0.599574 1.77736230 :BAN00037: 37 0.550834 0.708321 0.12083308 :BAN00038: 38 0.552322 0.738540 0.10537940 :BAN00039: 39 0.628157 0.789108 0.00000000 :BAN00040: 40 0.628577 0.801047 0.00000000 :BAN00041: 41 0.792063 0.877395 0.00000000 :BAN00042: 42 0.812818 0.878567 0.00000000 :BAN00043: 43 0.857109 0.884555 0.00000000 Energy to separate low and high energystates: 0.16466 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08396 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65845 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.857386 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3523 6.3790 6.0956 0.0247 2.0979 4.2811 0.0000 1.2422 1.2926 1.0907 2.4701 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1872 6.0594 -3.2704 0.0906 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4019 0.3195 0.4121 6.0050 0.5068 0.0196 0.4436 :VZZ001: EFG INSIDE SPHERE 1 = 1.826036 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.908501 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6900 0.0984 0.0102 0.5636 1.1264 0.0000 0.0163 0.0235 0.0224 0.0362 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0266 -0.1474 0.0180 -0.3326 0.0014 -1.4314 0.0004 -1.9281 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.4161 1.6720 0.4132 0.0970 0.5009 0.0097 0.5064 :VZZ002: EFG INSIDE SPHERE 2 = -0.310669 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419376 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4934 0.0472 0.0133 1.4800 3.0134 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6644 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3958 4.3120 0.3256 0.0162 0.3710 0.0041 0.3580 :VZZ003: EFG INSIDE SPHERE 3 = 1.304596 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.447539 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0042 0.3814 0.1632 1.6675 3.3367 0.0000 0.0453 0.0481 0.0938 0.1941 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7156 -0.4825 0.0204 -0.5298 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2886 0.3492 0.3610 0.3473 0.1569 0.3770 :VZZ004: EFG INSIDE SPHERE 4 = 1.258172 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.350856522 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0038811118 = 26.0971564251 sum_i Sigma_oo(i)*n(i)/2= 81.439223544 *n/2= 81.5030485292 :EORB -0.661365469772 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.210283259 Ry :2S 001: 2S -59.137760306 Ry :2PP001: 2P* -50.839686832 Ry :2P 001: 2P -49.922287983 Ry :3S 001: 3S -5.804901070 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.097 0.000 0.000 -398.097 :1S 002: 1S -152.078716467 Ry :2S 002: 2S -11.708354270 Ry :2PP002: 2P* -8.113687585 Ry :2P 002: 2P -8.046374486 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507185505 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.225 0.000 0.000 -790.225 :1S 004: 1S -2844.631388947 Ry :2S 004: 2S -451.615583630 Ry :2PP004: 2P* -425.829885132 Ry :2P 004: 2P -395.464534697 Ry :3S 004: 3S -95.620490790 Ry :3PP004: 3P* -84.754527881 Ry :3P 004: 3P -78.836046912 Ry :3DD004: 3D* -59.814197883 Ry :3D 004: 3D -58.548040593 Ry :4S 004: 4S -18.326646996 Ry :4PP004: 4P* -14.329859489 Ry :4P 004: 4P -13.072123757 Ry :4DD004: 4D* -6.523787308 Ry :4D 004: 4D -6.305685148 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.213914 0.000000 14883.084998 14889.298911 :RTO002: 2 12.224120 0.000000 2355.946038 2368.170158 :RTO003: 3 15.204667 0.000000 304.047067 319.251734 :RTO004: 4 321.402148 0.000000 350518.774263 350840.176411 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7343617 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8558578 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9075702 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4193758 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4447348 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7290233 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8646037 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9081033 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191823 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435990 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0129752 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008825 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001476 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008741 :DIS : CHARGE DISTANCE ( 0.0129752 for atom 1 spin 1) 0.0037198 :BIG check (qbig,qrms,qtot) 0.433D-02 0.461D-02 0.372D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73248 DISTAN 0.0018116 :CHARG: CLM CHARGE TOTAL 6.14350 DISTAN 0.0041870 :REDuction and DMIX in Broyd: 1.0908 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.9786 Expected 0.0033 Next 0.0060 All 0.9792 :INFO : Bounds 0.881D-01 0.200D+00 0.167D+02 0.881D-01 :DIRM : MEMORY 8/8 RESCALE 4.081 RED 0.979 PRED 0.003 NEXT 0.006 :INFO : DMIXM and Projections 0.881D-01 0.598D-02 :DIRP : |BROYD|= 0.101D-02 |PRATT|= 0.245D-02 ANGLE= 21.0 DEGREES :DIRB : |BROYD|= 0.419D-02 |PRATT|= 0.157D-01 ANGLE= 37.1 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291021 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8646141 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9080430 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191774 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436145 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.558511 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 55.477 0.000 0.000 55.477 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.926 0.000 0.000 127.926 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 55.477 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.926 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 55.477000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.926000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE405:405. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51350E+00 :EFG001: EFG = 1.55056 *10**21 V / m**2 V20 TOT/SRF= 1.34282 -0.07485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77528 0.00000 0.00000 -0.77528 0.00000 0.00000 0.00000 -0.77528 0.00000 0.00000 -0.77528 0.00000 0.00000 0.00000 1.55056 0.00000 0.00000 1.55056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33854E+00 :EFG002: EFG = -0.33473 *10**21 V / m**2 V20 TOT/SRF= -0.28988 -0.04845 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.16736 0.00000 0.00000 0.16736 0.00000 0.00000 0.00000 0.16736 0.00000 0.00000 0.16736 0.00000 0.00000 0.00000 -0.33473 0.00000 0.00000 -0.33473 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66670E+00 :EFG003: EFG = 1.24504 *10**21 V / m**2 V20 TOT/SRF= 1.07824 -0.05376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.62252 0.00000 0.00000 -0.62252 0.00000 0.00000 0.00000 -0.62252 0.00000 0.00000 -0.62252 0.00000 0.00000 0.00000 1.24504 0.00000 0.00000 1.24504 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10467E+00 :EFG004: EFG = 1.36192 *10**21 V / m**2 V20 TOT/SRF= 1.17946 0.00612 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.68096 0.00000 0.00000 -0.68096 0.00000 0.00000 0.00000 -0.68096 0.00000 0.00000 -0.68096 0.00000 0.00000 0.00000 1.36192 0.00000 0.00000 1.36192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 453.396 0.000 0.000 453.396 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.156 0.000 0.000 918.156 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4709523E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4709523E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2792434E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2792434E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748089E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748089E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124627E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124627E-02 :DEN : DENSITY INTEGRALS = -15949.827211 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22556 -0.39759 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61711 0.22556 -0.84267 v5,v5c,v5x -1.21207 -0.39759 -0.81448 :VZERY:v0,v0c,v0x -0.76714 0.00000 -0.76714 v5,v5c,v5x -0.76714 0.00000 -0.76714 :VZERX:v0,v0c,v0x 0.35866 1.00392 -0.64526 v5,v5c,v5x 0.35866 1.00392 -0.64526 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3179829 -3.3179829 -3.3128693 -3.3128693 -3.3046537 :EIG00006: -3.3035048 -1.6909992 -1.6735603 -0.7673882 -0.6597080 :EIG00011: -0.5026356 -0.5026356 -0.4781343 -0.4676060 -0.4676060 :EIG00016: -0.3794598 -0.2206007 -0.1125766 0.2691606 0.3084848 :EIG00021: 0.3152221 0.3310858 0.3310858 0.3434478 0.3434478 :EIG00026: 0.3574000 0.4010128 0.4063190 0.4063190 0.4527046 :EIG00031: 0.4527046 0.5171197 0.5505194 0.5811252 0.5850913 :EIG00036: 0.5850913 0.6057128 0.7369588 0.7880083 0.8010157 :EIG00041: 0.8010157 0.8128188 0.8751158 0.8806789 0.8898949 :EIG00046: 0.8898949 0.8992870 0.8992870 0.9011946 0.9027096 :EIG00051: 0.9111286 0.9111286 0.9147586 0.9199284 0.9246026 :EIG00056: 0.9246026 0.9555853 0.9737856 1.0005225 1.0326496 :EIG00061: 1.0562700 1.0892622 1.1240846 1.1240846 1.1250939 :EIG00066: 1.1301197 1.1301197 1.2250418 1.2984478 1.2984478 :EIG00071: 1.3104549 1.3895893 1.4509466 1.4509466 1.4804194 :EIG00076: 1.5033979 1.5182521 1.5733498 1.6778822 1.6778822 :EIG00081: 1.7015686 1.7513067 1.7513067 1.9064354 1.9479224 :EIG00086: 1.9479224 1.9625391 1.9909708 1.9909708 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.384057 0.448778 2.00000000 :BAN00029: 29 0.401037 0.453117 2.00000000 :BAN00030: 30 0.425327 0.462918 2.00000000 :BAN00031: 31 0.452705 0.478111 2.00000000 :BAN00032: 32 0.464578 0.523036 2.00000000 :BAN00033: 33 0.491799 0.550519 2.00000000 :BAN00034: 34 0.493055 0.585530 1.99873024 :BAN00035: 35 0.521292 0.585530 1.99770009 :BAN00036: 36 0.530651 0.599542 1.77743124 :BAN00037: 37 0.550810 0.708295 0.12079949 :BAN00038: 38 0.552294 0.738531 0.10533893 :BAN00039: 39 0.628107 0.789085 0.00000000 :BAN00040: 40 0.628527 0.801016 0.00000000 :BAN00041: 41 0.792033 0.877401 0.00000000 :BAN00042: 42 0.812819 0.878573 0.00000000 :BAN00043: 43 0.857109 0.884561 0.00000000 Energy to separate low and high energystates: 0.16466 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08393 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65842 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.857683 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3523 6.3790 6.0959 0.0247 2.0979 4.2810 0.0000 1.2422 1.2926 1.0908 2.4703 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1872 6.0594 -3.2704 0.0906 -0.1326 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4019 0.3195 0.4121 6.0054 0.5068 0.0196 0.4436 :VZZ001: EFG INSIDE SPHERE 1 = 1.824461 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.908463 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6900 0.0984 0.0102 0.5636 1.1264 0.0000 0.0163 0.0235 0.0224 0.0362 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0267 -0.1474 0.0180 -0.3327 0.0014 -1.4313 0.0004 -1.9281 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.4161 1.6720 0.4131 0.0970 0.5009 0.0097 0.5064 :VZZ002: EFG INSIDE SPHERE 2 = -0.310422 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419366 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4934 0.0472 0.0133 1.4800 3.0134 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6644 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3957 4.3120 0.3256 0.0162 0.3709 0.0041 0.3580 :VZZ003: EFG INSIDE SPHERE 3 = 1.304707 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.447494 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0042 0.3814 0.1632 1.6675 3.3367 0.0000 0.0453 0.0481 0.0938 0.1941 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7156 -0.4825 0.0204 -0.5298 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2886 0.3492 0.3610 0.3473 0.1569 0.3770 :VZZ004: EFG INSIDE SPHERE 4 = 1.257763 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.352223606 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0038811118 = 26.0971564251 sum_i Sigma_oo(i)*n(i)/2= 81.439223544 *n/2= 81.5030485292 :EORB -0.661365469772 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.210394206 Ry :2S 001: 2S -59.137875949 Ry :2PP001: 2P* -50.839802727 Ry :2P 001: 2P -49.922403836 Ry :3S 001: 3S -5.804967032 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.080 0.000 0.000 -398.080 :1S 002: 1S -152.078775917 Ry :2S 002: 2S -11.708397610 Ry :2PP002: 2P* -8.113732265 Ry :2P 002: 2P -8.046419095 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507183397 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.222 0.000 0.000 -790.222 :1S 004: 1S -2844.631375340 Ry :2S 004: 2S -451.615570197 Ry :2PP004: 2P* -425.829871647 Ry :2P 004: 2P -395.464521230 Ry :3S 004: 3S -95.620478117 Ry :3PP004: 3P* -84.754515166 Ry :3P 004: 3P -78.836034251 Ry :3DD004: 3D* -59.814185088 Ry :3D 004: 3D -58.548027815 Ry :4S 004: 4S -18.326636276 Ry :4PP004: 4P* -14.329848886 Ry :4P 004: 4P -13.072113305 Ry :4DD004: 4D* -6.523777196 Ry :4D 004: 4D -6.305675090 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.213782 0.000000 14883.085989 14889.299771 :RTO002: 2 12.224265 0.000000 2355.946174 2368.170439 :RTO003: 3 15.204662 0.000000 304.047062 319.251724 :RTO004: 4 321.401566 0.000000 350518.773984 350840.175551 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7339550 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8561548 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9075318 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4193658 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4446895 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291021 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8646141 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9080430 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191774 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436145 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0125277 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008523 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001436 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0008311 :DIS : CHARGE DISTANCE ( 0.0125277 for atom 1 spin 1) 0.0035887 :BIG check (qbig,qrms,qtot) 0.418D-02 0.445D-02 0.359D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73254 DISTAN 0.0017461 :CHARG: CLM CHARGE TOTAL 6.14350 DISTAN 0.0040404 :REDuction and DMIX in Broyd: 1.0911 0.2000 :INFO : Dynamic rescale 0.508D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.9644 Expected 0.0060 Next 0.0714 All 0.9649 :INFO : Bounds 0.913D-01 0.200D+00 0.140D+01 0.913D-01 :DIRM : MEMORY 8/8 RESCALE 5.075 RED 0.964 PRED 0.006 NEXT 0.071 :INFO : DMIXM and Projections 0.913D-01 0.714D-01 :DIRP : |BROYD|= 0.340D-01 |PRATT|= 0.304D-02 ANGLE= 20.4 DEGREES :DIRB : |BROYD|= 0.116D+00 |PRATT|= 0.158D-01 ANGLE= 36.9 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7314466 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8648595 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9063901 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190351 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4439920 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.558566 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 55.316 0.000 0.000 55.316 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.934 0.000 0.000 127.934 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 55.316 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.934 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 55.316000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.934000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE406:406. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51420E+00 :EFG001: EFG = 1.71982 *10**21 V / m**2 V20 TOT/SRF= 1.48941 -0.07437 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85991 0.00000 0.00000 -0.85991 0.00000 0.00000 0.00000 -0.85991 0.00000 0.00000 -0.85991 0.00000 0.00000 0.00000 1.71982 0.00000 0.00000 1.71982 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33832E+00 :EFG002: EFG = -0.40408 *10**21 V / m**2 V20 TOT/SRF= -0.34995 -0.04905 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.20204 0.00000 0.00000 0.20204 0.00000 0.00000 0.00000 0.20204 0.00000 0.00000 0.20204 0.00000 0.00000 0.00000 -0.40408 0.00000 0.00000 -0.40408 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66665E+00 :EFG003: EFG = 1.23367 *10**21 V / m**2 V20 TOT/SRF= 1.06839 -0.05377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61683 0.00000 0.00000 -0.61683 0.00000 0.00000 0.00000 -0.61683 0.00000 0.00000 -0.61683 0.00000 0.00000 0.00000 1.23367 0.00000 0.00000 1.23367 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10472E+00 :EFG004: EFG = 1.18269 *10**21 V / m**2 V20 TOT/SRF= 1.02424 0.00555 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.59134 0.00000 0.00000 -0.59134 0.00000 0.00000 0.00000 -0.59134 0.00000 0.00000 -0.59134 0.00000 0.00000 0.00000 1.18269 0.00000 0.00000 1.18269 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.055 0.000 0.000 449.055 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.636 0.000 0.000 917.636 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4691155E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4691155E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2823364E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2823364E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6746472E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6746472E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124985E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124985E-02 :DEN : DENSITY INTEGRALS = -15949.719322 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22552 -0.39764 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61714 0.22552 -0.84267 v5,v5c,v5x -1.21208 -0.39764 -0.81445 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35867 1.00396 -0.64529 v5,v5c,v5x 0.35867 1.00396 -0.64529 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3196613 -3.3196613 -3.3145559 -3.3145559 -3.3063779 :EIG00006: -3.3052312 -1.6908772 -1.6734323 -0.7673692 -0.6597550 :EIG00011: -0.5025863 -0.5025863 -0.4779674 -0.4675507 -0.4675507 :EIG00016: -0.3793729 -0.2206455 -0.1128546 0.2689687 0.3080012 :EIG00021: 0.3151688 0.3310462 0.3310462 0.3427921 0.3427921 :EIG00026: 0.3571683 0.3999713 0.4059150 0.4059150 0.4526118 :EIG00031: 0.4526118 0.5160298 0.5493583 0.5801618 0.5841289 :EIG00036: 0.5841289 0.6041651 0.7367817 0.7876984 0.8001565 :EIG00041: 0.8001565 0.8128215 0.8745048 0.8808327 0.8900177 :EIG00046: 0.8900177 0.8994825 0.8994825 0.9013467 0.9028043 :EIG00051: 0.9113381 0.9113381 0.9148021 0.9200676 0.9247275 :EIG00056: 0.9247275 0.9555443 0.9738490 1.0004489 1.0326751 :EIG00061: 1.0562517 1.0891539 1.1239991 1.1239991 1.1249336 :EIG00066: 1.1301893 1.1301893 1.2249049 1.2982699 1.2982699 :EIG00071: 1.3103576 1.3895817 1.4508813 1.4508813 1.4799207 :EIG00076: 1.5032819 1.5180455 1.5732695 1.6777807 1.6777807 :EIG00081: 1.7016295 1.7511300 1.7511300 1.9062993 1.9477149 :EIG00086: 1.9477149 1.9625967 1.9909628 1.9909628 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383539 0.448601 2.00000000 :BAN00029: 29 0.399995 0.453049 2.00000000 :BAN00030: 30 0.425115 0.461929 2.00000000 :BAN00031: 31 0.452612 0.477013 2.00000000 :BAN00032: 32 0.463603 0.521912 2.00000000 :BAN00033: 33 0.490967 0.549358 2.00000000 :BAN00034: 34 0.492017 0.584597 1.99879530 :BAN00035: 35 0.520180 0.584597 1.99780434 :BAN00036: 36 0.529544 0.598674 1.77927679 :BAN00037: 37 0.550130 0.707594 0.11989071 :BAN00038: 38 0.551526 0.738276 0.10423285 :BAN00039: 39 0.626726 0.788438 0.00000000 :BAN00040: 40 0.627152 0.800157 0.00000000 :BAN00041: 41 0.791218 0.877535 0.00000000 :BAN00042: 42 0.812821 0.878709 0.00000000 :BAN00043: 43 0.857074 0.884601 0.00000000 Energy to separate low and high energystates: 0.16446 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08300 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65745 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.865940 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3521 6.3784 6.1049 0.0247 2.0978 4.2807 0.0000 1.2442 1.2932 1.0930 2.4745 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1874 6.0594 -3.2722 0.0906 -0.1329 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2548 0.4015 0.3191 0.4117 6.0142 0.5058 0.0196 0.4430 :VZZ001: EFG INSIDE SPHERE 1 = 1.780409 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907362 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6890 0.0980 0.0101 0.5632 1.1258 0.0000 0.0163 0.0234 0.0223 0.0361 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0270 -0.1476 0.0179 -0.3339 0.0014 -1.4305 0.0004 -1.9286 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.4158 1.6711 0.4127 0.0966 0.5001 0.0097 0.5055 :VZZ002: EFG INSIDE SPHERE 2 = -0.302434 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419118 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4932 0.0472 0.0133 1.4799 3.0133 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1815 -0.5467 0.0310 -0.6222 0.0092 -0.6558 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3117 0.3253 0.0161 0.3703 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.307616 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446269 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3809 0.1627 1.6674 3.3365 0.0000 0.0452 0.0480 0.0938 0.1939 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6646 4.7154 -0.4824 0.0204 -0.5299 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3562 0.2886 0.3489 0.3605 0.3468 0.1565 0.3763 :VZZ004: EFG INSIDE SPHERE 4 = 1.246418 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.390637003 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0038811118 = 26.0971564251 sum_i Sigma_oo(i)*n(i)/2= 81.439223544 *n/2= 81.5030485292 :EORB -0.661365469772 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213370107 Ry :2S 001: 2S -59.141035143 Ry :2PP001: 2P* -50.842962253 Ry :2P 001: 2P -49.925562818 Ry :3S 001: 3S -5.806791319 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.138 0.000 0.000 -398.138 :1S 002: 1S -152.080372266 Ry :2S 002: 2S -11.709576997 Ry :2PP002: 2P* -8.114946421 Ry :2P 002: 2P -8.047631384 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507177593 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.589 0.000 0.000 -789.589 :1S 004: 1S -2844.631079334 Ry :2S 004: 2S -451.615276137 Ry :2PP004: 2P* -425.829576783 Ry :2P 004: 2P -395.464226637 Ry :3S 004: 3S -95.620198251 Ry :3PP004: 3P* -84.754234523 Ry :3P 004: 3P -78.835754650 Ry :3DD004: 3D* -59.813902862 Ry :3D 004: 3D -58.547745915 Ry :4S 004: 4S -18.326395511 Ry :4PP004: 4P* -14.329610519 Ry :4P 004: 4P -13.071878037 Ry :4DD004: 4D* -6.523548997 Ry :4D 004: 4D -6.305448014 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.210237 0.000000 14883.112339 14889.322576 :RTO002: 2 12.228202 0.000000 2355.949739 2368.177942 :RTO003: 3 15.204642 0.000000 304.046956 319.251598 :RTO004: 4 321.387088 0.000000 350518.768354 350840.155442 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7225864 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644142 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064314 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191179 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434651 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7314466 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8648595 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9063901 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190351 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4439920 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005607 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001387 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001880 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003851 :DIS : CHARGE DISTANCE ( 0.0005607 for atom 1 spin 1) 0.0003181 :BIG check (qbig,qrms,qtot) 0.187D-03 0.254D-03 0.318D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73430 DISTAN 0.0003615 :CHARG: CLM CHARGE TOTAL 6.14367 DISTAN 0.0002215 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.1514 Expected 0.0714 Next 0.9741 All 0.0644 :INFO : Bounds 0.183D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.443 RED 0.151 PRED 0.071 NEXT 0.974 :INFO : DMIXM and Projections 0.103D+00 0.974D+00 :DIRP : |BROYD|= 0.607D-03 |PRATT|= 0.619D-03 ANGLE= 35.1 DEGREES :DIRB : |BROYD|= 0.168D-02 |PRATT|= 0.114D-02 ANGLE= 55.0 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7316306 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8648315 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9063709 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190417 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4439407 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.560107 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.917 0.000 0.000 50.917 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 128.047 0.000 0.000 128.047 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.917 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.047 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.917000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.047000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE407:407. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51424E+00 :EFG001: EFG = 1.71515 *10**21 V / m**2 V20 TOT/SRF= 1.48536 -0.07432 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85757 0.00000 0.00000 -0.85757 0.00000 0.00000 0.00000 -0.85757 0.00000 0.00000 -0.85757 0.00000 0.00000 0.00000 1.71515 0.00000 0.00000 1.71515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33834E+00 :EFG002: EFG = -0.40395 *10**21 V / m**2 V20 TOT/SRF= -0.34983 -0.04910 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.20197 0.00000 0.00000 0.20197 0.00000 0.00000 0.00000 0.20197 0.00000 0.00000 0.20197 0.00000 0.00000 0.00000 -0.40395 0.00000 0.00000 -0.40395 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66663E+00 :EFG003: EFG = 1.23316 *10**21 V / m**2 V20 TOT/SRF= 1.06795 -0.05376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61658 0.00000 0.00000 -0.61658 0.00000 0.00000 0.00000 -0.61658 0.00000 0.00000 -0.61658 0.00000 0.00000 0.00000 1.23316 0.00000 0.00000 1.23316 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10470E+00 :EFG004: EFG = 1.18764 *10**21 V / m**2 V20 TOT/SRF= 1.02853 0.00553 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.59382 0.00000 0.00000 -0.59382 0.00000 0.00000 0.00000 -0.59382 0.00000 0.00000 -0.59382 0.00000 0.00000 0.00000 1.18764 0.00000 0.00000 1.18764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.030 0.000 0.000 449.030 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.245 0.000 0.000 917.245 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4691163E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4691163E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2824453E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2824453E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6746781E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6746781E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125065E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125065E-02 :DEN : DENSITY INTEGRALS = -15949.708315 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22550 -0.39759 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61717 0.22550 -0.84267 v5,v5c,v5x -1.21205 -0.39759 -0.81446 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35867 1.00396 -0.64529 v5,v5c,v5x 0.35867 1.00396 -0.64529 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3196914 -3.3196914 -3.3145864 -3.3145864 -3.3064137 :EIG00006: -3.3052670 -1.6909185 -1.6734740 -0.7673972 -0.6597819 :EIG00011: -0.5026234 -0.5026234 -0.4779984 -0.4675886 -0.4675886 :EIG00016: -0.3793976 -0.2206298 -0.1128408 0.2689601 0.3080066 :EIG00021: 0.3151425 0.3310232 0.3310232 0.3427899 0.3427899 :EIG00026: 0.3571618 0.3999653 0.4059197 0.4059197 0.4525847 :EIG00031: 0.4525847 0.5160123 0.5493425 0.5801478 0.5841180 :EIG00036: 0.5841180 0.6041422 0.7367780 0.7876761 0.8001460 :EIG00041: 0.8001460 0.8127921 0.8745018 0.8807773 0.8899616 :EIG00046: 0.8899616 0.8994313 0.8994313 0.9012927 0.9027624 :EIG00051: 0.9112827 0.9112827 0.9147998 0.9200160 0.9246685 :EIG00056: 0.9246685 0.9555160 0.9738049 1.0004236 1.0326424 :EIG00061: 1.0562209 1.0891433 1.1239950 1.1239950 1.1249211 :EIG00066: 1.1301753 1.1301753 1.2248972 1.2982590 1.2982590 :EIG00071: 1.3103410 1.3895801 1.4508776 1.4508776 1.4799222 :EIG00076: 1.5032924 1.5180527 1.5732623 1.6777802 1.6777802 :EIG00081: 1.7016449 1.7511161 1.7511161 1.9062898 1.9477095 :EIG00086: 1.9477095 1.9626004 1.9909620 1.9909620 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383539 0.448576 2.00000000 :BAN00029: 29 0.399989 0.453025 2.00000000 :BAN00030: 30 0.425093 0.461916 2.00000000 :BAN00031: 31 0.452585 0.477001 2.00000000 :BAN00032: 32 0.463592 0.521894 2.00000000 :BAN00033: 33 0.490956 0.549342 2.00000000 :BAN00034: 34 0.492003 0.584586 1.99879334 :BAN00035: 35 0.520165 0.584586 1.99779903 :BAN00036: 36 0.529528 0.598662 1.77932796 :BAN00037: 37 0.550124 0.707584 0.11987203 :BAN00038: 38 0.551518 0.738271 0.10420764 :BAN00039: 39 0.626706 0.788424 0.00000000 :BAN00040: 40 0.627132 0.800146 0.00000000 :BAN00041: 41 0.791205 0.877482 0.00000000 :BAN00042: 42 0.812792 0.878654 0.00000000 :BAN00043: 43 0.857035 0.884554 0.00000000 Energy to separate low and high energystates: 0.16448 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08299 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65772 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.861363 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3521 6.3784 6.1003 0.0247 2.0977 4.2807 0.0000 1.2388 1.2909 1.0930 2.4776 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1874 6.0594 -3.2722 0.0906 -0.1329 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2548 0.4013 0.3190 0.4119 6.0097 0.5058 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.825991 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.908841 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6904 0.0982 0.0101 0.5641 1.1263 0.0000 0.0164 0.0235 0.0224 0.0360 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0270 -0.1476 0.0179 -0.3340 0.0014 -1.4305 0.0004 -1.9285 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.4153 1.6725 0.4126 0.0968 0.5002 0.0097 0.5052 :VZZ002: EFG INSIDE SPHERE 2 = -0.345868 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419326 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4934 0.0472 0.0133 1.4800 3.0134 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1815 -0.5467 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3954 4.3119 0.3253 0.0162 0.3703 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302278 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446705 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3811 0.1629 1.6675 3.3365 0.0000 0.0454 0.0480 0.0938 0.1939 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6646 4.7154 -0.4824 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3557 0.2886 0.3487 0.3607 0.3470 0.1566 0.3764 :VZZ004: EFG INSIDE SPHERE 4 = 1.214137 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.393059289 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1168452432 = 26.1104133729 sum_i Sigma_oo(i)*n(i)/2= 81.5216608917 *n/2= 81.6235995399 :EORB -0.662480720556 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213467447 Ry :2S 001: 2S -59.141128062 Ry :2PP001: 2P* -50.843056830 Ry :2P 001: 2P -49.925657235 Ry :3S 001: 3S -5.806827294 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.245 0.000 0.000 -398.245 :1S 002: 1S -152.080355685 Ry :2S 002: 2S -11.709568802 Ry :2PP002: 2P* -8.114937609 Ry :2P 002: 2P -8.047622590 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507215150 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.205 0.000 0.000 -789.205 :1S 004: 1S -2844.631176949 Ry :2S 004: 2S -451.615370815 Ry :2PP004: 2P* -425.829672079 Ry :2P 004: 2P -395.464321713 Ry :3S 004: 3S -95.620286523 Ry :3PP004: 3P* -84.754323147 Ry :3P 004: 3P -78.835842838 Ry :3DD004: 3D* -59.813992076 Ry :3D 004: 3D -58.547834990 Ry :4S 004: 4S -18.326469027 Ry :4PP004: 4P* -14.329683202 Ry :4P 004: 4P -13.071949626 Ry :4DD004: 4D* -6.523618188 Ry :4D 004: 4D -6.305516821 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.210222 0.000000 14883.113596 14889.323818 :RTO002: 2 12.227973 0.000000 2355.949706 2368.177679 :RTO003: 3 15.204746 0.000000 304.046970 319.251716 :RTO004: 4 321.392402 0.000000 350518.770418 350840.162820 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7274963 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8598376 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9079097 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4193259 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4439009 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7316306 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8648315 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9063709 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190417 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4439407 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0044273 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014859 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002437 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001501 :DIS : CHARGE DISTANCE ( 0.0044273 for atom 1 spin 1) 0.0015768 :BIG check (qbig,qrms,qtot) 0.148D-02 0.165D-02 0.158D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73429 DISTAN 0.0004729 :CHARG: CLM CHARGE TOTAL 6.14367 DISTAN 0.0012259 :REDuction and DMIX in Broyd: 1.0967 0.2000 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 4.0209 Expected 0.9741 Next 0.1956 All 4.6890 :INFO : Bounds 0.513D-01 0.200D+00 0.511D+00 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 4.465 RED 4.021 PRED 0.974 NEXT 0.196 :INFO : DMIXM and Projections 0.513D-01 0.196D+00 :DIRP : |BROYD|= 0.462D-03 |PRATT|= 0.407D-03 ANGLE= 103.3 DEGREES :DIRB : |BROYD|= 0.176D-02 |PRATT|= 0.267D-02 ANGLE= 107.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7314853 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8648635 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9063885 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190387 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4439666 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.562265 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.785 0.000 0.000 50.785 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 128.040 0.000 0.000 128.040 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.785 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.040 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.785000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.040000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE408:408. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51422E+00 :EFG001: EFG = 1.71646 *10**21 V / m**2 V20 TOT/SRF= 1.48650 -0.07435 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85823 0.00000 0.00000 -0.85823 0.00000 0.00000 0.00000 -0.85823 0.00000 0.00000 -0.85823 0.00000 0.00000 0.00000 1.71646 0.00000 0.00000 1.71646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33833E+00 :EFG002: EFG = -0.40338 *10**21 V / m**2 V20 TOT/SRF= -0.34934 -0.04906 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.20169 0.00000 0.00000 0.20169 0.00000 0.00000 0.00000 0.20169 0.00000 0.00000 0.20169 0.00000 0.00000 0.00000 -0.40338 0.00000 0.00000 -0.40338 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66664E+00 :EFG003: EFG = 1.23356 *10**21 V / m**2 V20 TOT/SRF= 1.06829 -0.05377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61678 0.00000 0.00000 -0.61678 0.00000 0.00000 0.00000 -0.61678 0.00000 0.00000 -0.61678 0.00000 0.00000 0.00000 1.23356 0.00000 0.00000 1.23356 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10471E+00 :EFG004: EFG = 1.18614 *10**21 V / m**2 V20 TOT/SRF= 1.02723 0.00554 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.59307 0.00000 0.00000 -0.59307 0.00000 0.00000 0.00000 -0.59307 0.00000 0.00000 -0.59307 0.00000 0.00000 0.00000 1.18614 0.00000 0.00000 1.18614 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.990 0.000 0.000 448.990 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.612 0.000 0.000 917.612 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4691287E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4691287E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2823597E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2823597E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6746613E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6746613E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125016E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125016E-02 :DEN : DENSITY INTEGRALS = -15949.716312 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22551 -0.39760 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61716 0.22551 -0.84267 v5,v5c,v5x -1.21205 -0.39760 -0.81445 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35867 1.00396 -0.64529 v5,v5c,v5x 0.35867 1.00396 -0.64529 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3196343 -3.3196343 -3.3145290 -3.3145290 -3.3063520 :EIG00006: -3.3052053 -1.6909008 -1.6734560 -0.7673872 -0.6597728 :EIG00011: -0.5026077 -0.5026077 -0.4779862 -0.4675724 -0.4675724 :EIG00016: -0.3793880 -0.2206336 -0.1128424 0.2689678 0.3080147 :EIG00021: 0.3151518 0.3310318 0.3310318 0.3428095 0.3428095 :EIG00026: 0.3571711 0.3999979 0.4059293 0.4059293 0.4525959 :EIG00031: 0.4525959 0.5160508 0.5493845 0.5801774 0.5841508 :EIG00036: 0.5841508 0.6041923 0.7367816 0.7876946 0.8001695 :EIG00041: 0.8001695 0.8128069 0.8745228 0.8808024 0.8899877 :EIG00046: 0.8899877 0.8994549 0.8994549 0.9013178 0.9027820 :EIG00051: 0.9113085 0.9113085 0.9148023 0.9200397 0.9246966 :EIG00056: 0.9246966 0.9555279 0.9738284 1.0004349 1.0326596 :EIG00061: 1.0562337 1.0891527 1.1239983 1.1239983 1.1249271 :EIG00066: 1.1301816 1.1301816 1.2249027 1.2982659 1.2982659 :EIG00071: 1.3103506 1.3895821 1.4508805 1.4508805 1.4799332 :EIG00076: 1.5032903 1.5180523 1.5732642 1.6777850 1.6777850 :EIG00081: 1.7016407 1.7511234 1.7511234 1.9062986 1.9477138 :EIG00086: 1.9477138 1.9625989 1.9909645 1.9909645 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383554 0.448590 2.00000000 :BAN00029: 29 0.400022 0.453035 2.00000000 :BAN00030: 30 0.425106 0.461949 2.00000000 :BAN00031: 31 0.452596 0.477037 2.00000000 :BAN00032: 32 0.463624 0.521934 2.00000000 :BAN00033: 33 0.490981 0.549385 2.00000000 :BAN00034: 34 0.492041 0.584618 1.99878706 :BAN00035: 35 0.520204 0.584618 1.99778621 :BAN00036: 36 0.529564 0.598687 1.77929157 :BAN00037: 37 0.550146 0.707605 0.11989432 :BAN00038: 38 0.551543 0.738277 0.10424084 :BAN00039: 39 0.626751 0.788445 0.00000000 :BAN00040: 40 0.627177 0.800170 0.00000000 :BAN00041: 41 0.791228 0.877506 0.00000000 :BAN00042: 42 0.812807 0.878679 0.00000000 :BAN00043: 43 0.857056 0.884578 0.00000000 Energy to separate low and high energystates: 0.16448 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08302 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65775 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.861030 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3521 6.3784 6.1000 0.0247 2.0977 4.2807 0.0000 1.2387 1.2909 1.0930 2.4774 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1874 6.0594 -3.2721 0.0906 -0.1329 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2548 0.4013 0.3190 0.4119 6.0093 0.5058 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.828081 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.908935 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6905 0.0982 0.0101 0.5641 1.1263 0.0000 0.0164 0.0235 0.0224 0.0360 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0270 -0.1476 0.0179 -0.3340 0.0014 -1.4306 0.0004 -1.9286 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.4153 1.6726 0.4126 0.0968 0.5002 0.0097 0.5052 :VZZ002: EFG INSIDE SPHERE 2 = -0.346486 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419339 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4934 0.0472 0.0133 1.4800 3.0134 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1815 -0.5467 0.0310 -0.6222 0.0092 -0.6558 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3954 4.3119 0.3253 0.0162 0.3703 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302294 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446708 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3811 0.1629 1.6674 3.3365 0.0000 0.0454 0.0480 0.0938 0.1939 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6646 4.7154 -0.4824 0.0204 -0.5299 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3557 0.2886 0.3488 0.3607 0.3470 0.1566 0.3764 :VZZ004: EFG INSIDE SPHERE 4 = 1.214465 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.391417184 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1168452432 = 26.1104133729 sum_i Sigma_oo(i)*n(i)/2= 81.5216608917 *n/2= 81.6235995399 :EORB -0.662480720556 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213351989 Ry :2S 001: 2S -59.141014442 Ry :2PP001: 2P* -50.842942039 Ry :2P 001: 2P -49.925542562 Ry :3S 001: 3S -5.806764672 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.121 0.000 0.000 -398.121 :1S 002: 1S -152.080354908 Ry :2S 002: 2S -11.709565105 Ry :2PP002: 2P* -8.114934107 Ry :2P 002: 2P -8.047619086 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507199616 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.547 0.000 0.000 -789.547 :1S 004: 1S -2844.631127904 Ry :2S 004: 2S -451.615323485 Ry :2PP004: 2P* -425.829624393 Ry :2P 004: 2P -395.464274154 Ry :3S 004: 3S -95.620242822 Ry :3PP004: 3P* -84.754279247 Ry :3P 004: 3P -78.835799184 Ry :3DD004: 3D* -59.813947845 Ry :3D 004: 3D -58.547790837 Ry :4S 004: 4S -18.326433590 Ry :4PP004: 4P* -14.329648228 Ry :4P 004: 4P -13.071915262 Ry :4DD004: 4D* -6.523585157 Ry :4D 004: 4D -6.305484004 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.210286 0.000000 14883.112483 14889.322770 :RTO002: 2 12.227987 0.000000 2355.949710 2368.177697 :RTO003: 3 15.204740 0.000000 304.046962 319.251701 :RTO004: 4 321.391615 0.000000 350518.769258 350840.160874 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7279414 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8595043 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9080045 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4193392 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4439035 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7314853 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8648635 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9063885 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190387 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4439666 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0048324 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015634 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002595 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001789 :DIS : CHARGE DISTANCE ( 0.0048324 for atom 1 spin 1) 0.0017085 :BIG check (qbig,qrms,qtot) 0.161D-02 0.180D-02 0.171D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73429 DISTAN 0.0004884 :CHARG: CLM CHARGE TOTAL 6.14367 DISTAN 0.0013256 :REDuction and DMIX in Broyd: 1.0964 0.2000 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 1.0573 Expected 0.1956 Next 0.1131 All 1.0802 :INFO : Bounds 0.475D-01 0.200D+00 0.884D+00 0.475D-01 :DIRM : MEMORY 8/8 RESCALE 4.494 RED 1.057 PRED 0.196 NEXT 0.113 :INFO : DMIXM and Projections 0.475D-01 0.113D+00 :DIRP : |BROYD|= 0.243D-02 |PRATT|= 0.392D-03 ANGLE= 52.0 DEGREES :DIRB : |BROYD|= 0.480D-02 |PRATT|= 0.267D-02 ANGLE= 57.4 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7321098 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8646392 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064510 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190705 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437844 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.562200 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.869 0.000 0.000 50.869 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 128.065 0.000 0.000 128.065 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.869 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.065 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.869000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.065000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE409:409. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51424E+00 :EFG001: EFG = 1.69137 *10**21 V / m**2 V20 TOT/SRF= 1.46477 -0.07423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84569 0.00000 0.00000 -0.84569 0.00000 0.00000 0.00000 -0.84569 0.00000 0.00000 -0.84569 0.00000 0.00000 0.00000 1.69137 0.00000 0.00000 1.69137 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33838E+00 :EFG002: EFG = -0.39975 *10**21 V / m**2 V20 TOT/SRF= -0.34620 -0.04923 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19988 0.00000 0.00000 0.19988 0.00000 0.00000 0.00000 0.19988 0.00000 0.00000 0.19988 0.00000 0.00000 0.00000 -0.39975 0.00000 0.00000 -0.39975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66662E+00 :EFG003: EFG = 1.23234 *10**21 V / m**2 V20 TOT/SRF= 1.06724 -0.05373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61617 0.00000 0.00000 -0.61617 0.00000 0.00000 0.00000 -0.61617 0.00000 0.00000 -0.61617 0.00000 0.00000 0.00000 1.23234 0.00000 0.00000 1.23234 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10467E+00 :EFG004: EFG = 1.21343 *10**21 V / m**2 V20 TOT/SRF= 1.05086 0.00551 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60671 0.00000 0.00000 -0.60671 0.00000 0.00000 0.00000 -0.60671 0.00000 0.00000 -0.60671 0.00000 0.00000 0.00000 1.21343 0.00000 0.00000 1.21343 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.751 0.000 0.000 449.751 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 915.270 0.000 0.000 915.270 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692392E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692392E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2825077E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2825077E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747753E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747753E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125253E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125253E-02 :DEN : DENSITY INTEGRALS = -15949.681942 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22549 -0.39757 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61719 0.22549 -0.84268 v5,v5c,v5x -1.21206 -0.39757 -0.81449 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35868 1.00398 -0.64530 v5,v5c,v5x 0.35868 1.00398 -0.64530 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3198106 -3.3198106 -3.3147062 -3.3147062 -3.3065517 :EIG00006: -3.3054053 -1.6910055 -1.6735632 -0.7674380 -0.6598108 :EIG00011: -0.5026936 -0.5026936 -0.4780650 -0.4676623 -0.4676623 :EIG00016: -0.3794450 -0.2206153 -0.1128138 0.2689430 0.3080090 :EIG00021: 0.3151122 0.3309935 0.3309935 0.3427508 0.3427508 :EIG00026: 0.3571392 0.3998997 0.4059054 0.4059054 0.4525485 :EIG00031: 0.4525485 0.5159233 0.5492432 0.5800930 0.5840442 :EIG00036: 0.5840442 0.6040437 0.7367781 0.7876191 0.8001113 :EIG00041: 0.8001113 0.8127261 0.8744528 0.8806550 0.8898365 :EIG00046: 0.8898365 0.8993101 0.8993101 0.9011688 0.9026678 :EIG00051: 0.9111502 0.9111502 0.9147830 0.9198997 0.9245343 :EIG00056: 0.9245343 0.9554704 0.9736931 1.0003834 1.0325622 :EIG00061: 1.0561698 1.0891087 1.1239876 1.1239876 1.1249113 :EIG00066: 1.1301414 1.1301414 1.2248856 1.2982452 1.2982452 :EIG00071: 1.3103070 1.3895701 1.4508700 1.4508700 1.4799122 :EIG00076: 1.5033080 1.5180718 1.5732657 1.6777649 1.6777649 :EIG00081: 1.7016528 1.7511018 1.7511018 1.9062600 1.9477096 :EIG00086: 1.9477096 1.9626012 1.9909489 1.9909489 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383511 0.448534 2.00000000 :BAN00029: 29 0.399923 0.452992 2.00000000 :BAN00030: 30 0.425057 0.461842 2.00000000 :BAN00031: 31 0.452549 0.476923 2.00000000 :BAN00032: 32 0.463521 0.521802 2.00000000 :BAN00033: 33 0.490914 0.549243 2.00000000 :BAN00034: 34 0.491916 0.584514 1.99882124 :BAN00035: 35 0.520073 0.584514 1.99785915 :BAN00036: 36 0.529453 0.598619 1.77931313 :BAN00037: 37 0.550076 0.707545 0.11985326 :BAN00038: 38 0.551462 0.738265 0.10415322 :BAN00039: 39 0.626615 0.788383 0.00000000 :BAN00040: 40 0.627042 0.800111 0.00000000 :BAN00041: 41 0.791166 0.877363 0.00000000 :BAN00042: 42 0.812726 0.878533 0.00000000 :BAN00043: 43 0.856942 0.884445 0.00000000 Energy to separate low and high energystates: 0.16448 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08294 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65765 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.862209 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3521 6.3784 6.1012 0.0247 2.0977 4.2807 0.0000 1.2389 1.2910 1.0931 2.4781 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1873 6.0594 -3.2723 0.0907 -0.1328 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2548 0.4012 0.3190 0.4118 6.0105 0.5057 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.819391 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.908489 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6901 0.0982 0.0101 0.5640 1.1261 0.0000 0.0163 0.0234 0.0224 0.0360 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0270 -0.1475 0.0179 -0.3339 0.0014 -1.4305 0.0004 -1.9282 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.4153 1.6722 0.4126 0.0968 0.5001 0.0097 0.5051 :VZZ002: EFG INSIDE SPHERE 2 = -0.343589 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419279 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4933 0.0472 0.0133 1.4800 3.0133 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1815 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3954 4.3119 0.3253 0.0161 0.3703 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.301946 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446794 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3811 0.1629 1.6675 3.3366 0.0000 0.0454 0.0480 0.0938 0.1939 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7155 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3557 0.2885 0.3487 0.3607 0.3470 0.1567 0.3763 :VZZ004: EFG INSIDE SPHERE 4 = 1.213792 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.397260391 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1168452432 = 26.1104133729 sum_i Sigma_oo(i)*n(i)/2= 81.5216608917 *n/2= 81.6235995399 :EORB -0.662480720556 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213724005 Ry :2S 001: 2S -59.141362519 Ry :2PP001: 2P* -50.843296143 Ry :2P 001: 2P -49.925896105 Ry :3S 001: 3S -5.806959024 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.908 0.000 0.000 -398.908 :1S 002: 1S -152.080210510 Ry :2S 002: 2S -11.709478074 Ry :2PP002: 2P* -8.114842569 Ry :2P 002: 2P -8.047527742 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507281994 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 787.407 0.000 0.000 -787.407 :1S 004: 1S -2844.631419568 Ry :2S 004: 2S -451.615606119 Ry :2PP004: 2P* -425.829908934 Ry :2P 004: 2P -395.464558012 Ry :3S 004: 3S -95.620505248 Ry :3PP004: 3P* -84.754542791 Ry :3P 004: 3P -78.836061327 Ry :3DD004: 3D* -59.814213264 Ry :3D 004: 3D -58.548055817 Ry :4S 004: 4S -18.326647658 Ry :4PP004: 4P* -14.329859517 Ry :4P 004: 4P -13.072122916 Ry :4DD004: 4D* -6.523784794 Ry :4D 004: 4D -6.305682364 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.210323 0.000000 14883.116144 14889.326467 :RTO002: 2 12.227537 0.000000 2355.949350 2368.176887 :RTO003: 3 15.204776 0.000000 304.047023 319.251800 :RTO004: 4 321.397317 0.000000 350518.776063 350840.173380 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7264239 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8606836 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9075584 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4192787 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4439898 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7321098 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8646392 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064510 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190705 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437844 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0035531 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010811 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001634 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001531 :DIS : CHARGE DISTANCE ( 0.0035531 for atom 1 spin 1) 0.0012377 :BIG check (qbig,qrms,qtot) 0.118D-02 0.132D-02 0.124D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73411 DISTAN 0.0003721 :CHARG: CLM CHARGE TOTAL 6.14365 DISTAN 0.0009859 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.7529 Expected 0.1131 Next 0.1488 All 0.7441 :INFO : Bounds 0.639D-01 0.200D+00 0.672D+00 0.639D-01 :DIRM : MEMORY 8/8 RESCALE 4.520 RED 0.753 PRED 0.113 NEXT 0.149 :INFO : DMIXM and Projections 0.639D-01 0.149D+00 :DIRP : |BROYD|= 0.339D-03 |PRATT|= 0.403D-03 ANGLE= 56.0 DEGREES :DIRB : |BROYD|= 0.701D-03 |PRATT|= 0.267D-02 ANGLE= 55.7 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7321977 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8646063 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064492 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190739 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437718 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.562433 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.843 0.000 0.000 50.843 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.863 0.000 0.000 127.863 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.843 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.863 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.843000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.863000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE410:410. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51424E+00 :EFG001: EFG = 1.68818 *10**21 V / m**2 V20 TOT/SRF= 1.46201 -0.07422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84409 0.00000 0.00000 -0.84409 0.00000 0.00000 0.00000 -0.84409 0.00000 0.00000 -0.84409 0.00000 0.00000 0.00000 1.68818 0.00000 0.00000 1.68818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33838E+00 :EFG002: EFG = -0.39974 *10**21 V / m**2 V20 TOT/SRF= -0.34619 -0.04926 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19987 0.00000 0.00000 0.19987 0.00000 0.00000 0.00000 0.19987 0.00000 0.00000 0.19987 0.00000 0.00000 0.00000 -0.39974 0.00000 0.00000 -0.39974 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66662E+00 :EFG003: EFG = 1.23204 *10**21 V / m**2 V20 TOT/SRF= 1.06698 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61602 0.00000 0.00000 -0.61602 0.00000 0.00000 0.00000 -0.61602 0.00000 0.00000 -0.61602 0.00000 0.00000 0.00000 1.23204 0.00000 0.00000 1.23204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10467E+00 :EFG004: EFG = 1.21668 *10**21 V / m**2 V20 TOT/SRF= 1.05368 0.00550 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60834 0.00000 0.00000 -0.60834 0.00000 0.00000 0.00000 -0.60834 0.00000 0.00000 -0.60834 0.00000 0.00000 0.00000 1.21668 0.00000 0.00000 1.21668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.921 0.000 0.000 449.921 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 914.762 0.000 0.000 914.762 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692553E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692553E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2825288E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2825288E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747895E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747895E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125267E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125267E-02 :DEN : DENSITY INTEGRALS = -15949.679566 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22550 -0.39758 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61718 0.22550 -0.84268 v5,v5c,v5x -1.21208 -0.39758 -0.81450 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35868 1.00398 -0.64530 v5,v5c,v5x 0.35868 1.00398 -0.64530 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3198403 -3.3198403 -3.3147360 -3.3147360 -3.3065864 :EIG00006: -3.3054399 -1.6910070 -1.6735650 -0.7674354 -0.6598067 :EIG00011: -0.5026939 -0.5026939 -0.4780650 -0.4676631 -0.4676631 :EIG00016: -0.3794444 -0.2206205 -0.1128193 0.2689409 0.3080015 :EIG00021: 0.3151155 0.3309958 0.3309958 0.3427351 0.3427351 :EIG00026: 0.3571351 0.3998788 0.4058946 0.4058946 0.4525507 :EIG00031: 0.4525507 0.5158983 0.5492176 0.5800757 0.5840226 :EIG00036: 0.5840226 0.6040170 0.7367775 0.7876113 0.8000972 :EIG00041: 0.8000972 0.8127223 0.8744381 0.8806523 0.8898327 :EIG00046: 0.8898327 0.8993060 0.8993060 0.9011647 0.9026646 :EIG00051: 0.9111455 0.9111455 0.9147812 0.9198964 0.9245296 :EIG00056: 0.9245296 0.9554707 0.9736869 1.0003838 1.0325571 :EIG00061: 1.0561705 1.0891038 1.1239865 1.1239865 1.1249115 :EIG00066: 1.1301402 1.1301402 1.2248847 1.2982441 1.2982441 :EIG00071: 1.3103042 1.3895684 1.4508686 1.4508686 1.4799030 :EIG00076: 1.5033039 1.5180703 1.5732697 1.6777615 1.6777615 :EIG00081: 1.7016499 1.7511020 1.7511020 1.9062546 1.9477086 :EIG00086: 1.9477086 1.9626013 1.9909460 1.9909460 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383500 0.448533 2.00000000 :BAN00029: 29 0.399903 0.452994 2.00000000 :BAN00030: 30 0.425056 0.461820 2.00000000 :BAN00031: 31 0.452551 0.476900 2.00000000 :BAN00032: 32 0.463500 0.521776 2.00000000 :BAN00033: 33 0.490900 0.549218 2.00000000 :BAN00034: 34 0.491892 0.584493 1.99882732 :BAN00035: 35 0.520049 0.584493 1.99787232 :BAN00036: 36 0.529431 0.598605 1.77931865 :BAN00037: 37 0.550062 0.707533 0.11984434 :BAN00038: 38 0.551445 0.738263 0.10413736 :BAN00039: 39 0.626589 0.788371 0.00000000 :BAN00040: 40 0.627016 0.800097 0.00000000 :BAN00041: 41 0.791153 0.877360 0.00000000 :BAN00042: 42 0.812722 0.878530 0.00000000 :BAN00043: 43 0.856937 0.884440 0.00000000 Energy to separate low and high energystates: 0.16447 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08292 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65763 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.862388 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3521 6.3784 6.1014 0.0247 2.0977 4.2807 0.0000 1.2390 1.2910 1.0932 2.4782 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1873 6.0594 -3.2724 0.0907 -0.1328 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2548 0.4012 0.3190 0.4118 6.0107 0.5057 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.817461 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.908446 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6900 0.0982 0.0101 0.5640 1.1261 0.0000 0.0163 0.0234 0.0224 0.0360 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0270 -0.1476 0.0179 -0.3339 0.0014 -1.4305 0.0004 -1.9281 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.4153 1.6722 0.4126 0.0968 0.5001 0.0097 0.5051 :VZZ002: EFG INSIDE SPHERE 2 = -0.343205 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419267 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4933 0.0472 0.0133 1.4800 3.0133 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1815 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3954 4.3119 0.3253 0.0161 0.3703 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.301960 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446783 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3811 0.1629 1.6675 3.3366 0.0000 0.0454 0.0480 0.0938 0.1939 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7155 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3557 0.2885 0.3487 0.3607 0.3470 0.1567 0.3763 :VZZ004: EFG INSIDE SPHERE 4 = 1.213736 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.398019051 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1168452432 = 26.1104133729 sum_i Sigma_oo(i)*n(i)/2= 81.5216608917 *n/2= 81.6235995399 :EORB -0.662480720556 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213764236 Ry :2S 001: 2S -59.141405852 Ry :2PP001: 2P* -50.843339375 Ry :2P 001: 2P -49.925939344 Ry :3S 001: 3S -5.806991484 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.074 0.000 0.000 -399.074 :1S 002: 1S -152.080212630 Ry :2S 002: 2S -11.709483542 Ry :2PP002: 2P* -8.114847784 Ry :2P 002: 2P -8.047532964 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507284176 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 786.968 0.000 0.000 -786.968 :1S 004: 1S -2844.631424661 Ry :2S 004: 2S -451.615611831 Ry :2PP004: 2P* -425.829914506 Ry :2P 004: 2P -395.464563633 Ry :3S 004: 3S -95.620512012 Ry :3PP004: 3P* -84.754549509 Ry :3P 004: 3P -78.836068080 Ry :3DD004: 3D* -59.814219898 Ry :3D 004: 3D -58.548062466 Ry :4S 004: 4S -18.326654038 Ry :4PP004: 4P* -14.329865801 Ry :4P 004: 4P -13.072129095 Ry :4DD004: 4D* -6.523790675 Ry :4D 004: 4D -6.305688203 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.210355 0.000000 14883.116432 14889.326787 :RTO002: 2 12.227541 0.000000 2355.949344 2368.176885 :RTO003: 3 15.204783 0.000000 304.047031 319.251814 :RTO004: 4 321.397562 0.000000 350518.776109 350840.173672 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7261984 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8608626 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9075151 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4192668 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4439788 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7321977 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8646063 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064492 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190739 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437718 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0033717 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010386 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001493 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001519 :DIS : CHARGE DISTANCE ( 0.0033717 for atom 1 spin 1) 0.0011779 :BIG check (qbig,qrms,qtot) 0.112D-02 0.125D-02 0.118D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73414 DISTAN 0.0003567 :CHARG: CLM CHARGE TOTAL 6.14365 DISTAN 0.0009385 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 0.9552 Expected 0.1488 Next 0.0976 All 0.9520 :INFO : Bounds 0.671D-01 0.200D+00 0.102D+01 0.671D-01 :DIRM : MEMORY 8/8 RESCALE 4.544 RED 0.955 PRED 0.149 NEXT 0.098 :INFO : DMIXM and Projections 0.671D-01 0.976D-01 :DIRP : |BROYD|= 0.214D-02 |PRATT|= 0.408D-03 ANGLE= 49.7 DEGREES :DIRB : |BROYD|= 0.562D-02 |PRATT|= 0.267D-02 ANGLE= 63.3 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7326256 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644290 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9063976 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190835 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437771 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.562469 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.847 0.000 0.000 50.847 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.794 0.000 0.000 127.794 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.847 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.794 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.847000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.794000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE411:411. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51415E+00 :EFG001: EFG = 1.67114 *10**21 V / m**2 V20 TOT/SRF= 1.44725 -0.07412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83557 0.00000 0.00000 -0.83557 0.00000 0.00000 0.00000 -0.83557 0.00000 0.00000 -0.83557 0.00000 0.00000 0.00000 1.67114 0.00000 0.00000 1.67114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33832E+00 :EFG002: EFG = -0.40282 *10**21 V / m**2 V20 TOT/SRF= -0.34885 -0.04947 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.20141 0.00000 0.00000 0.20141 0.00000 0.00000 0.00000 0.20141 0.00000 0.00000 0.20141 0.00000 0.00000 0.00000 -0.40282 0.00000 0.00000 -0.40282 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66670E+00 :EFG003: EFG = 1.22959 *10**21 V / m**2 V20 TOT/SRF= 1.06486 -0.05366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61480 0.00000 0.00000 -0.61480 0.00000 0.00000 0.00000 -0.61480 0.00000 0.00000 -0.61480 0.00000 0.00000 0.00000 1.22959 0.00000 0.00000 1.22959 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10472E+00 :EFG004: EFG = 1.23151 *10**21 V / m**2 V20 TOT/SRF= 1.06652 0.00549 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61576 0.00000 0.00000 -0.61576 0.00000 0.00000 0.00000 -0.61576 0.00000 0.00000 -0.61576 0.00000 0.00000 0.00000 1.23151 0.00000 0.00000 1.23151 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 451.177 0.000 0.000 451.177 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 911.516 0.000 0.000 911.516 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693632E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693632E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2825975E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2825975E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748567E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748567E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125219E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125219E-02 :DEN : DENSITY INTEGRALS = -15949.683198 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22559 -0.39769 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61709 0.22559 -0.84268 v5,v5c,v5x -1.21219 -0.39769 -0.81450 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35868 1.00400 -0.64531 v5,v5c,v5x 0.35868 1.00400 -0.64531 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3199868 -3.3199868 -3.3148817 -3.3148817 -3.3067681 :EIG00006: -3.3056215 -1.6909457 -1.6735050 -0.7673761 -0.6597429 :EIG00011: -0.5026353 -0.5026353 -0.4780084 -0.4676066 -0.4676066 :EIG00016: -0.3793975 -0.2206826 -0.1128909 0.2689396 0.3079370 :EIG00021: 0.3151738 0.3310427 0.3310427 0.3426280 0.3426280 :EIG00026: 0.3571200 0.3997554 0.4058089 0.4058089 0.4526028 :EIG00031: 0.4526028 0.5157509 0.5490800 0.5799731 0.5838967 :EIG00036: 0.5838967 0.6038780 0.7367774 0.7875905 0.8000084 :EIG00041: 0.8000084 0.8127430 0.8743516 0.8807345 0.8899061 :EIG00046: 0.8899061 0.8993716 0.8993716 0.9012332 0.9027183 :EIG00051: 0.9112161 0.9112161 0.9147783 0.9199674 0.9246028 :EIG00056: 0.9246028 0.9555156 0.9737249 1.0004259 1.0325773 :EIG00061: 1.0562232 1.0890876 1.1239852 1.1239852 1.1249265 :EIG00066: 1.1301573 1.1301573 1.2248888 1.2982493 1.2982493 :EIG00071: 1.3103065 1.3895612 1.4508640 1.4508640 1.4798328 :EIG00076: 1.5032522 1.5180456 1.5733102 1.6777453 1.6777453 :EIG00081: 1.7016146 1.7511204 1.7511204 1.9062288 1.9477042 :EIG00086: 1.9477042 1.9626015 1.9909295 1.9909295 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383424 0.448561 2.00000000 :BAN00029: 29 0.399779 0.453042 2.00000000 :BAN00030: 30 0.425080 0.461744 2.00000000 :BAN00031: 31 0.452603 0.476772 2.00000000 :BAN00032: 32 0.463379 0.521626 2.00000000 :BAN00033: 33 0.490817 0.549080 2.00000000 :BAN00034: 34 0.491759 0.584371 1.99886032 :BAN00035: 35 0.519912 0.584371 1.99794434 :BAN00036: 36 0.529310 0.598517 1.77935837 :BAN00037: 37 0.549973 0.707460 0.11978866 :BAN00038: 38 0.551347 0.738252 0.10404830 :BAN00039: 39 0.626449 0.788307 0.00000000 :BAN00040: 40 0.626876 0.800008 0.00000000 :BAN00041: 41 0.791073 0.877435 0.00000000 :BAN00042: 42 0.812743 0.878604 0.00000000 :BAN00043: 43 0.856967 0.884488 0.00000000 Energy to separate low and high energystates: 0.16438 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08282 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65752 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.863226 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3522 6.3784 6.1022 0.0247 2.0977 4.2807 0.0000 1.2392 1.2911 1.0932 2.4787 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1874 6.0594 -3.2725 0.0907 -0.1329 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2548 0.4012 0.3190 0.4117 6.0115 0.5056 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.804312 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.908352 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6899 0.0981 0.0101 0.5639 1.1260 0.0000 0.0163 0.0234 0.0224 0.0360 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0270 -0.1476 0.0179 -0.3339 0.0014 -1.4304 0.0004 -1.9280 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.4152 1.6720 0.4125 0.0967 0.5000 0.0097 0.5050 :VZZ002: EFG INSIDE SPHERE 2 = -0.341458 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419208 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4933 0.0472 0.0133 1.4800 3.0133 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5467 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3953 4.3118 0.3253 0.0161 0.3702 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302350 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446615 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1628 1.6675 3.3365 0.0000 0.0453 0.0480 0.0938 0.1939 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7155 -0.4824 0.0204 -0.5299 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3557 0.2885 0.3487 0.3606 0.3469 0.1566 0.3762 :VZZ004: EFG INSIDE SPHERE 4 = 1.213630 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.400932069 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1168452432 = 26.1104133729 sum_i Sigma_oo(i)*n(i)/2= 81.5216608917 *n/2= 81.6235995399 :EORB -0.662480720556 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213838609 Ry :2S 001: 2S -59.141539837 Ry :2PP001: 2P* -50.843466275 Ry :2P 001: 2P -49.926066883 Ry :3S 001: 3S -5.807154128 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.265 0.000 0.000 -400.265 :1S 002: 1S -152.080327291 Ry :2S 002: 2S -11.709592682 Ry :2PP002: 2P* -8.114957440 Ry :2P 002: 2P -8.047642565 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507255721 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 784.267 0.000 0.000 -784.267 :1S 004: 1S -2844.631248204 Ry :2S 004: 2S -451.615449939 Ry :2PP004: 2P* -425.829749444 Ry :2P 004: 2P -395.464399692 Ry :3S 004: 3S -95.620378974 Ry :3PP004: 3P* -84.754415007 Ry :3P 004: 3P -78.835935148 Ry :3DD004: 3D* -59.814082865 Ry :3D 004: 3D -58.547925974 Ry :4S 004: 4S -18.326557334 Ry :4PP004: 4P* -14.329770339 Ry :4P 004: 4P -13.072035503 Ry :4DD004: 4D* -6.523700435 Ry :4D 004: 4D -6.305598561 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.210678 0.000000 14883.116138 14889.326816 :RTO002: 2 12.227867 0.000000 2355.949536 2368.177403 :RTO003: 3 15.204840 0.000000 304.047069 319.251908 :RTO004: 4 321.395747 0.000000 350518.770936 350840.166683 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7251652 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8617003 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9074210 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4192081 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438105 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7326256 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644290 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9063976 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190835 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437771 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028228 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009671 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000949 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000741 :DIS : CHARGE DISTANCE ( 0.0028228 for atom 1 spin 1) 0.0009898 :BIG check (qbig,qrms,qtot) 0.941D-03 0.106D-02 0.990D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73453 DISTAN 0.0002719 :CHARG: CLM CHARGE TOTAL 6.14364 DISTAN 0.0008165 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.459D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.8179 Expected 0.0976 Next 0.1324 All 0.8676 :INFO : Bounds 0.773D-01 0.200D+00 0.755D+00 0.773D-01 :DIRM : MEMORY 8/8 RESCALE 4.592 RED 0.818 PRED 0.098 NEXT 0.132 :INFO : DMIXM and Projections 0.773D-01 0.132D+00 :DIRP : |BROYD|= 0.632D-03 |PRATT|= 0.362D-03 ANGLE= 113.6 DEGREES :DIRB : |BROYD|= 0.195D-02 |PRATT|= 0.267D-02 ANGLE= 99.7 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7325266 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644799 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064221 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190827 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437520 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.562615 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.912 0.000 0.000 50.912 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.249 0.000 0.000 127.249 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.912 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.249 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.912000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.249000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE412:412. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51420E+00 :EFG001: EFG = 1.67497 *10**21 V / m**2 V20 TOT/SRF= 1.45057 -0.07414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83749 0.00000 0.00000 -0.83749 0.00000 0.00000 0.00000 -0.83749 0.00000 0.00000 -0.83749 0.00000 0.00000 0.00000 1.67497 0.00000 0.00000 1.67497 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33835E+00 :EFG002: EFG = -0.40148 *10**21 V / m**2 V20 TOT/SRF= -0.34769 -0.04941 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.20074 0.00000 0.00000 0.20074 0.00000 0.00000 0.00000 0.20074 0.00000 0.00000 0.20074 0.00000 0.00000 0.00000 -0.40148 0.00000 0.00000 -0.40148 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66666E+00 :EFG003: EFG = 1.23035 *10**21 V / m**2 V20 TOT/SRF= 1.06551 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61517 0.00000 0.00000 -0.61517 0.00000 0.00000 0.00000 -0.61517 0.00000 0.00000 -0.61517 0.00000 0.00000 0.00000 1.23035 0.00000 0.00000 1.23035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10469E+00 :EFG004: EFG = 1.22847 *10**21 V / m**2 V20 TOT/SRF= 1.06388 0.00549 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61423 0.00000 0.00000 -0.61423 0.00000 0.00000 0.00000 -0.61423 0.00000 0.00000 -0.61423 0.00000 0.00000 0.00000 1.22847 0.00000 0.00000 1.22847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.731 0.000 0.000 450.731 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 912.671 0.000 0.000 912.671 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693355E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693355E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2825946E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2825946E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748443E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748443E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125270E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125270E-02 :DEN : DENSITY INTEGRALS = -15949.677189 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22554 -0.39764 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61714 0.22554 -0.84268 v5,v5c,v5x -1.21214 -0.39764 -0.81450 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35868 1.00399 -0.64531 v5,v5c,v5x 0.35868 1.00399 -0.64531 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3199441 -3.3199441 -3.3148390 -3.3148390 -3.3067139 :EIG00006: -3.3055673 -1.6909868 -1.6735457 -0.7674105 -0.6597784 :EIG00011: -0.5026732 -0.5026732 -0.4780437 -0.4676441 -0.4676441 :EIG00016: -0.3794261 -0.2206518 -0.1128556 0.2689367 0.3079651 :EIG00021: 0.3151409 0.3310154 0.3310154 0.3426680 0.3426680 :EIG00026: 0.3571226 0.3997987 0.4058440 0.4058440 0.4525717 :EIG00031: 0.4525717 0.5157989 0.5491237 0.5800068 0.5839392 :EIG00036: 0.5839392 0.6039206 0.7367770 0.7875893 0.8000394 :EIG00041: 0.8000394 0.8127229 0.8743818 0.8806794 0.8898543 :EIG00046: 0.8898543 0.8993245 0.8993245 0.9011841 0.9026802 :EIG00051: 0.9111652 0.9111652 0.9147779 0.9199184 0.9245498 :EIG00056: 0.9245498 0.9554872 0.9736912 1.0004000 1.0325558 :EIG00061: 1.0561906 1.0890892 1.1239845 1.1239845 1.1249170 :EIG00066: 1.1301445 1.1301445 1.2248844 1.2982437 1.2982437 :EIG00071: 1.3102990 1.3895632 1.4508649 1.4508649 1.4798612 :EIG00076: 1.5032776 1.5180594 1.5732924 1.6777508 1.6777508 :EIG00081: 1.7016335 1.7511086 1.7511086 1.9062349 1.9477050 :EIG00086: 1.9477050 1.9626024 1.9909352 1.9909352 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383453 0.448539 2.00000000 :BAN00029: 29 0.399822 0.453013 2.00000000 :BAN00030: 30 0.425061 0.461751 2.00000000 :BAN00031: 31 0.452572 0.476814 2.00000000 :BAN00032: 32 0.463419 0.521675 2.00000000 :BAN00033: 33 0.490845 0.549124 2.00000000 :BAN00034: 34 0.491802 0.584412 1.99884873 :BAN00035: 35 0.519956 0.584412 1.99791876 :BAN00036: 36 0.529349 0.598547 1.77935377 :BAN00037: 37 0.550004 0.707484 0.11980509 :BAN00038: 38 0.551381 0.738255 0.10407365 :BAN00039: 39 0.626493 0.788326 0.00000000 :BAN00040: 40 0.626921 0.800039 0.00000000 :BAN00041: 41 0.791099 0.877383 0.00000000 :BAN00042: 42 0.812723 0.878553 0.00000000 :BAN00043: 43 0.856939 0.884449 0.00000000 Energy to separate low and high energystates: 0.16442 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08286 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65755 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.863004 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3522 6.3784 6.1020 0.0247 2.0977 4.2807 0.0000 1.2391 1.2911 1.0932 2.4786 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1874 6.0594 -3.2725 0.0907 -0.1329 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2548 0.4012 0.3190 0.4118 6.0113 0.5056 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.808855 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.908341 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6899 0.0981 0.0101 0.5639 1.1260 0.0000 0.0163 0.0234 0.0224 0.0360 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0270 -0.1476 0.0179 -0.3339 0.0014 -1.4305 0.0004 -1.9280 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.4153 1.6720 0.4125 0.0967 0.5000 0.0097 0.5050 :VZZ002: EFG INSIDE SPHERE 2 = -0.341825 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419231 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4933 0.0472 0.0133 1.4800 3.0133 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3953 4.3118 0.3253 0.0161 0.3702 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302146 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446698 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3811 0.1629 1.6675 3.3366 0.0000 0.0454 0.0480 0.0938 0.1939 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7155 -0.4824 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3557 0.2885 0.3487 0.3607 0.3469 0.1566 0.3763 :VZZ004: EFG INSIDE SPHERE 4 = 1.213490 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.400419274 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1168452432 = 26.1104133729 sum_i Sigma_oo(i)*n(i)/2= 81.5216608917 *n/2= 81.6235995399 :EORB -0.662480720556 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213860525 Ry :2S 001: 2S -59.141531306 Ry :2PP001: 2P* -50.843461863 Ry :2P 001: 2P -49.926062096 Ry :3S 001: 3S -5.807108128 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.873 0.000 0.000 -399.873 :1S 002: 1S -152.080263636 Ry :2S 002: 2S -11.709537549 Ry :2PP002: 2P* -8.114901608 Ry :2P 002: 2P -8.047586776 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507282215 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 785.210 0.000 0.000 -785.210 :1S 004: 1S -2844.631358068 Ry :2S 004: 2S -451.615552879 Ry :2PP004: 2P* -425.829853883 Ry :2P 004: 2P -395.464503600 Ry :3S 004: 3S -95.620467939 Ry :3PP004: 3P* -84.754504692 Ry :3P 004: 3P -78.836024036 Ry :3DD004: 3D* -59.814173787 Ry :3D 004: 3D -58.548016627 Ry :4S 004: 4S -18.326625928 Ry :4PP004: 4P* -14.329838098 Ry :4P 004: 4P -13.072102073 Ry :4DD004: 4D* -6.523764688 Ry :4D 004: 4D -6.305662419 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.210514 0.000000 14883.116858 14889.327372 :RTO002: 2 12.227681 0.000000 2355.949423 2368.177104 :RTO003: 3 15.204825 0.000000 304.047060 319.251885 :RTO004: 4 321.397201 0.000000 350518.773824 350840.171025 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7254203 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8614782 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9074099 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4192305 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438938 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7325266 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644799 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064221 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190827 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437520 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029619 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009447 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001101 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001081 :DIS : CHARGE DISTANCE ( 0.0029619 for atom 1 spin 1) 0.0010312 :BIG check (qbig,qrms,qtot) 0.987D-03 0.110D-02 0.103D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73437 DISTAN 0.0002905 :CHARG: CLM CHARGE TOTAL 6.14365 DISTAN 0.0008571 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 1.0590 Expected 0.1324 Next 0.1073 All 1.0501 :INFO : Bounds 0.736D-01 0.200D+00 0.932D+00 0.736D-01 :DIRM : MEMORY 8/8 RESCALE 4.639 RED 1.059 PRED 0.132 NEXT 0.107 :INFO : DMIXM and Projections 0.736D-01 0.107D+00 :DIRP : |BROYD|= 0.705D-03 |PRATT|= 0.372D-03 ANGLE= 55.2 DEGREES :DIRB : |BROYD|= 0.236D-02 |PRATT|= 0.267D-02 ANGLE= 79.3 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7326510 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644126 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064041 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190821 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437757 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.562567 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.858 0.000 0.000 50.858 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.461 0.000 0.000 127.461 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.858 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.461 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.858000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.461000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE413:413. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51415E+00 :EFG001: EFG = 1.67078 *10**21 V / m**2 V20 TOT/SRF= 1.44693 -0.07411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83539 0.00000 0.00000 -0.83539 0.00000 0.00000 0.00000 -0.83539 0.00000 0.00000 -0.83539 0.00000 0.00000 0.00000 1.67078 0.00000 0.00000 1.67078 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33832E+00 :EFG002: EFG = -0.40315 *10**21 V / m**2 V20 TOT/SRF= -0.34914 -0.04948 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.20158 0.00000 0.00000 0.20158 0.00000 0.00000 0.00000 0.20158 0.00000 0.00000 0.20158 0.00000 0.00000 0.00000 -0.40315 0.00000 0.00000 -0.40315 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66670E+00 :EFG003: EFG = 1.22950 *10**21 V / m**2 V20 TOT/SRF= 1.06478 -0.05366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61475 0.00000 0.00000 -0.61475 0.00000 0.00000 0.00000 -0.61475 0.00000 0.00000 -0.61475 0.00000 0.00000 0.00000 1.22950 0.00000 0.00000 1.22950 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10472E+00 :EFG004: EFG = 1.23163 *10**21 V / m**2 V20 TOT/SRF= 1.06662 0.00549 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61582 0.00000 0.00000 -0.61582 0.00000 0.00000 0.00000 -0.61582 0.00000 0.00000 -0.61582 0.00000 0.00000 0.00000 1.23163 0.00000 0.00000 1.23163 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 451.207 0.000 0.000 451.207 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 911.595 0.000 0.000 911.595 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693529E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693529E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2825918E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2825918E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748581E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748581E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125220E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125220E-02 :DEN : DENSITY INTEGRALS = -15949.683555 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22559 -0.39770 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61709 0.22559 -0.84268 v5,v5c,v5x -1.21220 -0.39770 -0.81450 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35869 1.00400 -0.64531 v5,v5c,v5x 0.35869 1.00400 -0.64531 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3199894 -3.3199894 -3.3148843 -3.3148843 -3.3067723 :EIG00006: -3.3056257 -1.6909463 -1.6735055 -0.7673776 -0.6597451 :EIG00011: -0.5026360 -0.5026360 -0.4780086 -0.4676072 -0.4676072 :EIG00016: -0.3793981 -0.2206816 -0.1128889 0.2689391 0.3079371 :EIG00021: 0.3151723 0.3310413 0.3310413 0.3426264 0.3426264 :EIG00026: 0.3571190 0.3997526 0.4058084 0.4058084 0.4526007 :EIG00031: 0.4526007 0.5157467 0.5490771 0.5799709 0.5838941 :EIG00036: 0.5838941 0.6038752 0.7367782 0.7875895 0.8000084 :EIG00041: 0.8000084 0.8127424 0.8743515 0.8807335 0.8899052 :EIG00046: 0.8899052 0.8993711 0.8993711 0.9012326 0.9027180 :EIG00051: 0.9112155 0.9112155 0.9147789 0.9199668 0.9246018 :EIG00056: 0.9246018 0.9555155 0.9737235 1.0004258 1.0325761 :EIG00061: 1.0562230 1.0890861 1.1239854 1.1239854 1.1249267 :EIG00066: 1.1301569 1.1301569 1.2248889 1.2982494 1.2982494 :EIG00071: 1.3103051 1.3895620 1.4508646 1.4508646 1.4798337 :EIG00076: 1.5032534 1.5180470 1.5733109 1.6777449 1.6777449 :EIG00081: 1.7016147 1.7511203 1.7511203 1.9062279 1.9477049 :EIG00086: 1.9477049 1.9626013 1.9909297 1.9909297 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383424 0.448558 2.00000000 :BAN00029: 29 0.399776 0.453040 2.00000000 :BAN00030: 30 0.425078 0.461741 2.00000000 :BAN00031: 31 0.452601 0.476769 2.00000000 :BAN00032: 32 0.463376 0.521622 2.00000000 :BAN00033: 33 0.490816 0.549077 2.00000000 :BAN00034: 34 0.491755 0.584368 1.99886126 :BAN00035: 35 0.519909 0.584368 1.99794629 :BAN00036: 36 0.529308 0.598516 1.77936252 :BAN00037: 37 0.549972 0.707459 0.11978573 :BAN00038: 38 0.551346 0.738252 0.10404420 :BAN00039: 39 0.626446 0.788307 0.00000000 :BAN00040: 40 0.626873 0.800008 0.00000000 :BAN00041: 41 0.791073 0.877434 0.00000000 :BAN00042: 42 0.812742 0.878604 0.00000000 :BAN00043: 43 0.856966 0.884487 0.00000000 Energy to separate low and high energystates: 0.16438 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08282 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65751 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 16.325004 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.6055 6.5916 9.0430 0.0723 2.1727 4.4189 0.0000 1.8148 1.9402 1.5920 3.6961 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1874 6.0594 -3.2725 0.0907 -0.1329 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.5081 0.4122 0.5322 0.4194 8.9523 0.5203 0.0672 0.4074 :VZZ001: EFG INSIDE SPHERE 1 = -0.473279 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 4.672863 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.3427 2.9673 0.3409 0.0180 1.1007 1.8666 0.0000 0.0885 0.0481 0.0555 0.1488 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0270 -0.1476 0.0179 -0.3339 0.0014 -1.4304 0.0004 -1.9279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3157 0.3958 2.9494 0.4096 0.3396 0.4419 0.0176 0.4982 :VZZ002: EFG INSIDE SPHERE 2 = -13.071714 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 11.944154 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9041 9.8039 0.1742 0.0436 3.8209 5.9830 0.0000 0.0230 0.0339 0.0329 0.0844 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5467 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0490 0.3939 9.6224 0.3504 0.1432 0.3820 0.0344 0.3806 :VZZ003: EFG INSIDE SPHERE 3 = -30.455957 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 26.596270 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9311 5.3072 2.783216.5557 1.7662 3.5410 0.0000 0.5697 1.0313 0.5527 0.6295 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7155 -0.4824 0.0204 -0.5299 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0877 0.3725 0.5917 0.3704 2.7628 0.3773 16.5494 0.3803 :VZZ004: EFG INSIDE SPHERE 4 = -83.451138 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.529158 :SUM : SUM OF EIGENVALUES = -40.401041419 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1168452432 = 26.1104133729 sum_i Sigma_oo(i)*n(i)/2= 81.5216608917 *n/2= 81.6235995399 :EORB -0.662480720556 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213800546 Ry :2S 001: 2S -59.141521503 Ry :2PP001: 2P* -50.843445310 Ry :2P 001: 2P -49.926046154 Ry :3S 001: 3S -5.807157124 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.298 0.000 0.000 -400.298 :1S 002: 1S -152.080320579 Ry :2S 002: 2S -11.709586890 Ry :2PP002: 2P* -8.114951572 Ry :2P 002: 2P -8.047636701 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507260037 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 784.336 0.000 0.000 -784.336 :1S 004: 1S -2844.631249437 Ry :2S 004: 2S -451.615451145 Ry :2PP004: 2P* -425.829750652 Ry :2P 004: 2P -395.464400899 Ry :3S 004: 3S -95.620380192 Ry :3PP004: 3P* -84.754416225 Ry :3P 004: 3P -78.835936365 Ry :3DD004: 3D* -59.814084079 Ry :3D 004: 3D -58.547927189 Ry :4S 004: 4S -18.326558471 Ry :4PP004: 4P* -14.329771467 Ry :4P 004: 4P -13.072036618 Ry :4DD004: 4D* -6.523701517 Ry :4D 004: 4D -6.305599638 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 11.235636 0.000000 14883.115663 14894.351299 :RTO002: 2 15.957602 0.000000 2355.949530 2371.907132 :RTO003: 3 15.774730 0.000000 304.047071 319.821801 :RTO004: 4 332.484908 0.000000 350518.770969 350851.255877 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 25.2923833 :NTO001: TOTAL CHARGE IN SPHERE 1 = 28.3234786 :NTO002: TOTAL CHARGE IN SPHERE 2 = 14.6719320 :NTO003: TOTAL CHARGE IN SPHERE 3 = 13.9441536 :NTO004: TOTAL CHARGE IN SPHERE 4 = 72.5934661 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 284.35844 0.74554 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7326510 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644126 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064041 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190821 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437757 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 2.5054491 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 1.6193731 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 4.2211035 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 13.8689334 :DIS : CHARGE DISTANCE (13.8689334 for atom 4 spin 1) 5.5537148 :BIG check (qbig,qrms,qtot) 0.462D+01 0.523D+01 0.555D+01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73452 DISTAN 6.0097049 :CHARG: CLM CHARGE TOTAL 6.14364 DISTAN 3.2675810 :REDuction and DMIX in Broyd: 0.1000 0.0200 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction ******** Expected 0.1073 Next 0.0003 All ******** :INFO : Bounds 0.368D-01 0.200D+00 0.100D+03 0.368D-01 :DIRM : MEMORY 8/8 RESCALE 4.071 RED ******** PRED 0.107 NEXT 0.000 :INFO : DMIXM and Projections 0.368D-01 0.304D-03 :DIRP : |BROYD|= 0.343D-02 |PRATT|= 0.338D+01 ANGLE= 85.4 DEGREES :DIRB : |BROYD|= 0.131D-01 |PRATT|= 0.607D+01 ANGLE= 84.8 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7316467 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645271 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9066512 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191017 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438966 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.562622 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.909 0.000 0.000 50.909 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.259 0.000 0.000 127.259 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.909 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.259 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.909000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.259000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE414:414. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51403E+00 :EFG001: EFG = 1.67887 *10**21 V / m**2 V20 TOT/SRF= 1.45394 -0.07435 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83943 0.00000 0.00000 -0.83943 0.00000 0.00000 0.00000 -0.83943 0.00000 0.00000 -0.83943 0.00000 0.00000 0.00000 1.67887 0.00000 0.00000 1.67887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33833E+00 :EFG002: EFG = -0.39500 *10**21 V / m**2 V20 TOT/SRF= -0.34208 -0.04919 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.19750 0.00000 0.00000 0.19750 0.00000 0.00000 0.00000 0.19750 0.00000 0.00000 0.19750 0.00000 0.00000 0.00000 -0.39500 0.00000 0.00000 -0.39500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66672E+00 :EFG003: EFG = 1.23335 *10**21 V / m**2 V20 TOT/SRF= 1.06811 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61668 0.00000 0.00000 -0.61668 0.00000 0.00000 0.00000 -0.61668 0.00000 0.00000 -0.61668 0.00000 0.00000 0.00000 1.23335 0.00000 0.00000 1.23335 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10474E+00 :EFG004: EFG = 1.22585 *10**21 V / m**2 V20 TOT/SRF= 1.06162 0.00560 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61293 0.00000 0.00000 -0.61293 0.00000 0.00000 0.00000 -0.61293 0.00000 0.00000 -0.61293 0.00000 0.00000 0.00000 1.22585 0.00000 0.00000 1.22585 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.787 0.000 0.000 450.787 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 914.299 0.000 0.000 914.299 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694277E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694277E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820306E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820306E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747647E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747647E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125120E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125120E-02 :DEN : DENSITY INTEGRALS = -15949.708602 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22561 -0.39776 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61706 0.22561 -0.84267 v5,v5c,v5x -1.21223 -0.39776 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35867 1.00396 -0.64529 v5,v5c,v5x 0.35867 1.00396 -0.64529 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3198576 -3.3198576 -3.3147526 -3.3147526 -3.3065944 :EIG00006: -3.3054478 -1.6908786 -1.6734366 -0.7673251 -0.6596875 :EIG00011: -0.5025731 -0.5025731 -0.4779694 -0.4675420 -0.4675420 :EIG00016: -0.3793602 -0.2206886 -0.1128694 0.2689628 0.3079633 :EIG00021: 0.3152261 0.3310890 0.3310890 0.3426842 0.3426842 :EIG00026: 0.3571389 0.3998124 0.4058424 0.4058424 0.4526605 :EIG00031: 0.4526605 0.5158614 0.5491540 0.5800638 0.5839714 :EIG00036: 0.5839714 0.6039910 0.7367948 0.7876575 0.8000924 :EIG00041: 0.8000924 0.8128074 0.8743789 0.8808258 0.8900050 :EIG00046: 0.8900050 0.8994580 0.8994580 0.9013287 0.9027944 :EIG00051: 0.9113092 0.9113092 0.9147763 0.9200563 0.9247084 :EIG00056: 0.9247084 0.9555665 0.9738082 1.0004742 1.0326479 :EIG00061: 1.0562757 1.0891175 1.1239988 1.1239988 1.1249635 :EIG00066: 1.1301782 1.1301782 1.2249072 1.2982855 1.2982855 :EIG00071: 1.3103523 1.3895633 1.4508766 1.4508766 1.4798712 :EIG00076: 1.5032606 1.5180463 1.5733124 1.6777427 1.6777427 :EIG00081: 1.7015794 1.7511571 1.7511571 1.9062626 1.9477307 :EIG00086: 1.9477307 1.9625822 1.9909325 1.9909325 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383475 0.448622 2.00000000 :BAN00029: 29 0.399836 0.453093 2.00000000 :BAN00030: 30 0.425136 0.461814 2.00000000 :BAN00031: 31 0.452660 0.476849 2.00000000 :BAN00032: 32 0.463458 0.521740 2.00000000 :BAN00033: 33 0.490887 0.549154 2.00000000 :BAN00034: 34 0.491840 0.584443 1.99887086 :BAN00035: 35 0.519996 0.584443 1.99797019 :BAN00036: 36 0.529405 0.598601 1.77905248 :BAN00037: 37 0.550016 0.707524 0.11991315 :BAN00038: 38 0.551401 0.738275 0.10419332 :BAN00039: 39 0.626559 0.788384 0.00000000 :BAN00040: 40 0.626986 0.800092 0.00000000 :BAN00041: 41 0.791158 0.877525 0.00000000 :BAN00042: 42 0.812807 0.878698 0.00000000 :BAN00043: 43 0.857048 0.884580 0.00000000 Energy to separate low and high energystates: 0.16438 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08291 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65760 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.862535 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3522 6.3784 6.1014 0.0247 2.0977 4.2808 0.0000 1.2389 1.2911 1.0930 2.4783 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1874 6.0594 -3.2724 0.0907 -0.1329 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2548 0.4012 0.3190 0.4118 6.0107 0.5056 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.816467 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.908395 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6900 0.0982 0.0101 0.5639 1.1260 0.0000 0.0163 0.0234 0.0224 0.0360 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1476 0.0179 -0.3337 0.0014 -1.4304 0.0004 -1.9280 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.4153 1.6721 0.4126 0.0968 0.5001 0.0097 0.5051 :VZZ002: EFG INSIDE SPHERE 2 = -0.343218 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419172 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4932 0.0472 0.0133 1.4800 3.0133 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6644 0.1815 -0.5467 0.0310 -0.6222 0.0092 -0.6558 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3953 4.3118 0.3253 0.0161 0.3702 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302213 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446625 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3811 0.1628 1.6674 3.3365 0.0000 0.0454 0.0480 0.0938 0.1939 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6646 4.7154 -0.4824 0.0204 -0.5298 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3557 0.2885 0.3487 0.3607 0.3469 0.1566 0.3763 :VZZ004: EFG INSIDE SPHERE 4 = 1.217529 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.396090822 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1168452432 = 26.1104133729 sum_i Sigma_oo(i)*n(i)/2= 81.5216608917 *n/2= 81.6235995399 :EORB -0.662480720556 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213657109 Ry :2S 001: 2S -59.141280423 Ry :2PP001: 2P* -50.843213766 Ry :2P 001: 2P -49.925813796 Ry :3S 001: 3S -5.806994524 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.235 0.000 0.000 -399.235 :1S 002: 1S -152.080131350 Ry :2S 002: 2S -11.709429430 Ry :2PP002: 2P* -8.114791281 Ry :2P 002: 2P -8.047476612 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507135722 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 786.719 0.000 0.000 -786.719 :1S 004: 1S -2844.631137577 Ry :2S 004: 2S -451.615331647 Ry :2PP004: 2P* -425.829632874 Ry :2P 004: 2P -395.464282519 Ry :3S 004: 3S -95.620247722 Ry :3PP004: 3P* -84.754284317 Ry :3P 004: 3P -78.835804057 Ry :3DD004: 3D* -59.813953213 Ry :3D 004: 3D -58.547796140 Ry :4S 004: 4S -18.326432686 Ry :4PP004: 4P* -14.329647007 Ry :4P 004: 4P -13.071913623 Ry :4DD004: 4D* -6.523582472 Ry :4D 004: 4D -6.305481156 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.211236 0.000000 14883.113900 14889.325137 :RTO002: 2 12.227281 0.000000 2355.949063 2368.176344 :RTO003: 3 15.204657 0.000000 304.047003 319.251660 :RTO004: 4 321.392788 0.000000 350518.770431 350840.163219 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7265126 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8610095 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9074639 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191723 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438203 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7316467 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645271 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9066512 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191017 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438966 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0037347 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008402 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001185 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001590 :DIS : CHARGE DISTANCE ( 0.0037347 for atom 1 spin 1) 0.0012131 :BIG check (qbig,qrms,qtot) 0.124D-02 0.136D-02 0.121D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73377 DISTAN 0.0003907 :CHARG: CLM CHARGE TOTAL 6.14364 DISTAN 0.0010486 :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.0002 Expected 0.0003 Next 0.0501 All 0.0003 :INFO : Bounds 0.736D-01 0.200D+00 0.200D+01 0.736D-01 :DIRM : MEMORY 8/8 RESCALE 4.091 RED 0.000 PRED 0.000 NEXT 0.050 :INFO : DMIXM and Projections 0.736D-01 0.501D-01 :DIRP : |BROYD|= 0.362D-02 |PRATT|= 0.442D-03 ANGLE= 45.9 DEGREES :DIRB : |BROYD|= 0.138D-01 |PRATT|= 0.327D-02 ANGLE= 61.8 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7327840 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644480 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9063779 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190768 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437054 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.562501 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.552 0.000 0.000 51.552 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.580 0.000 0.000 127.580 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 51.552 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.580 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 51.552000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.580000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE415:415. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51421E+00 :EFG001: EFG = 1.66915 *10**21 V / m**2 V20 TOT/SRF= 1.44552 -0.07409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83457 0.00000 0.00000 -0.83457 0.00000 0.00000 0.00000 -0.83457 0.00000 0.00000 -0.83457 0.00000 0.00000 0.00000 1.66915 0.00000 0.00000 1.66915 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33835E+00 :EFG002: EFG = -0.40185 *10**21 V / m**2 V20 TOT/SRF= -0.34801 -0.04947 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.20092 0.00000 0.00000 0.20092 0.00000 0.00000 0.00000 0.20092 0.00000 0.00000 0.20092 0.00000 0.00000 0.00000 -0.40185 0.00000 0.00000 -0.40185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66666E+00 :EFG003: EFG = 1.22959 *10**21 V / m**2 V20 TOT/SRF= 1.06485 -0.05367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61479 0.00000 0.00000 -0.61479 0.00000 0.00000 0.00000 -0.61479 0.00000 0.00000 -0.61479 0.00000 0.00000 0.00000 1.22959 0.00000 0.00000 1.22959 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10468E+00 :EFG004: EFG = 1.23403 *10**21 V / m**2 V20 TOT/SRF= 1.06870 0.00547 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61702 0.00000 0.00000 -0.61702 0.00000 0.00000 0.00000 -0.61702 0.00000 0.00000 -0.61702 0.00000 0.00000 0.00000 1.23403 0.00000 0.00000 1.23403 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.964 0.000 0.000 450.964 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 911.763 0.000 0.000 911.763 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693427E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693427E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2826885E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2826885E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748709E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748709E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125270E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125270E-02 :DEN : DENSITY INTEGRALS = -15949.675240 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22554 -0.39762 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61714 0.22554 -0.84268 v5,v5c,v5x -1.21213 -0.39762 -0.81451 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35869 1.00401 -0.64532 v5,v5c,v5x 0.35869 1.00401 -0.64532 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3199110 -3.3199110 -3.3148058 -3.3148058 -3.3066926 :EIG00006: -3.3055460 -1.6910059 -1.6735654 -0.7674228 -0.6597902 :EIG00011: -0.5026888 -0.5026888 -0.4780563 -0.4676605 -0.4676605 :EIG00016: -0.3794368 -0.2206520 -0.1128578 0.2689386 0.3079729 :EIG00021: 0.3151304 0.3310058 0.3310058 0.3426766 0.3426766 :EIG00026: 0.3571281 0.3998242 0.4058478 0.4058478 0.4525612 :EIG00031: 0.4525612 0.5158119 0.5491540 0.5800179 0.5839576 :EIG00036: 0.5839576 0.6039509 0.7367774 0.7875838 0.8000463 :EIG00041: 0.8000463 0.8127064 0.8744021 0.8806523 0.8898258 :EIG00046: 0.8898258 0.8992970 0.8992970 0.9011553 0.9026574 :EIG00051: 0.9111357 0.9111357 0.9147787 0.9198916 0.9245195 :EIG00056: 0.9245195 0.9554770 0.9736687 1.0003902 1.0325368 :EIG00061: 1.0561794 1.0890859 1.1239832 1.1239832 1.1249113 :EIG00066: 1.1301382 1.1301382 1.2248853 1.2982391 1.2982391 :EIG00071: 1.3102905 1.3895641 1.4508631 1.4508631 1.4798669 :EIG00076: 1.5032757 1.5180644 1.5732950 1.6777572 1.6777572 :EIG00081: 1.7016415 1.7511045 1.7511045 1.9062314 1.9477039 :EIG00086: 1.9477039 1.9626074 1.9909359 1.9909359 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383465 0.448531 2.00000000 :BAN00029: 29 0.399848 0.453003 2.00000000 :BAN00030: 30 0.425055 0.461754 2.00000000 :BAN00031: 31 0.452561 0.476837 2.00000000 :BAN00032: 32 0.463436 0.521688 2.00000000 :BAN00033: 33 0.490856 0.549154 2.00000000 :BAN00034: 34 0.491823 0.584430 1.99883968 :BAN00035: 35 0.519979 0.584430 1.99789941 :BAN00036: 36 0.529366 0.598555 1.77938131 :BAN00037: 37 0.550020 0.707492 0.11979561 :BAN00038: 38 0.551398 0.738257 0.10406899 :BAN00039: 39 0.626517 0.788328 0.00000000 :BAN00040: 40 0.626945 0.800046 0.00000000 :BAN00041: 41 0.791105 0.877357 0.00000000 :BAN00042: 42 0.812706 0.878526 0.00000000 :BAN00043: 43 0.856920 0.884426 0.00000000 Energy to separate low and high energystates: 0.16443 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08287 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65757 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.862831 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3522 6.3784 6.1018 0.0247 2.0977 4.2807 0.0000 1.2392 1.2910 1.0931 2.4785 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1874 6.0594 -3.2724 0.0907 -0.1329 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2548 0.4012 0.3190 0.4118 6.0111 0.5056 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.806891 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.908415 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6900 0.0981 0.0101 0.5639 1.1261 0.0000 0.0163 0.0234 0.0224 0.0360 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0270 -0.1476 0.0179 -0.3339 0.0014 -1.4305 0.0004 -1.9280 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.4153 1.6721 0.4125 0.0968 0.5000 0.0097 0.5050 :VZZ002: EFG INSIDE SPHERE 2 = -0.341803 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419254 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4933 0.0472 0.0133 1.4800 3.0133 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3953 4.3119 0.3253 0.0161 0.3702 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302119 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446735 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3811 0.1629 1.6675 3.3366 0.0000 0.0454 0.0480 0.0938 0.1939 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7155 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3558 0.2885 0.3487 0.3607 0.3469 0.1567 0.3763 :VZZ004: EFG INSIDE SPHERE 4 = 1.212459 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.400164271 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1168452432 = 26.1104133729 sum_i Sigma_oo(i)*n(i)/2= 81.5216608917 *n/2= 81.6235995399 :EORB -0.662480720556 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213730016 Ry :2S 001: 2S -59.141446305 Ry :2PP001: 2P* -50.843370794 Ry :2P 001: 2P -49.925971578 Ry :3S 001: 3S -5.807077728 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.173 0.000 0.000 -400.173 :1S 002: 1S -152.080295645 Ry :2S 002: 2S -11.709566379 Ry :2PP002: 2P* -8.114930745 Ry :2P 002: 2P -8.047615882 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507315374 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 784.419 0.000 0.000 -784.419 :1S 004: 1S -2844.631389903 Ry :2S 004: 2S -451.615588247 Ry :2PP004: 2P* -425.829888484 Ry :2P 004: 2P -395.464538471 Ry :3S 004: 3S -95.620509059 Ry :3PP004: 3P* -84.754545555 Ry :3P 004: 3P -78.836065097 Ry :3DD004: 3D* -59.814214196 Ry :3D 004: 3D -58.548057120 Ry :4S 004: 4S -18.326665566 Ry :4PP004: 4P* -14.329877275 Ry :4P 004: 4P -13.072140754 Ry :4DD004: 4D* -6.523802000 Ry :4D 004: 4D -6.305699539 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.210473 0.000000 14883.115730 14889.326203 :RTO002: 2 12.227812 0.000000 2355.949505 2368.177317 :RTO003: 3 15.204887 0.000000 304.047083 319.251970 :RTO004: 4 321.398526 0.000000 350518.773860 350840.172385 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7254943 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8613057 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9074845 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4192540 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4439313 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7327840 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644480 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9063779 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190768 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437054 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031381 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010439 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001411 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001613 :DIS : CHARGE DISTANCE ( 0.0031381 for atom 1 spin 1) 0.0011211 :BIG check (qbig,qrms,qtot) 0.105D-02 0.117D-02 0.112D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73463 DISTAN 0.0002857 :CHARG: CLM CHARGE TOTAL 6.14364 DISTAN 0.0008989 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.7967 Expected 0.0501 Next 0.2350 All 0.8545 :INFO : Bounds 0.862D-01 0.200D+00 0.425D+00 0.862D-01 :DIRM : MEMORY 8/8 RESCALE 4.625 RED 0.797 PRED 0.050 NEXT 0.235 :INFO : DMIXM and Projections 0.862D-01 0.235D+00 :DIRP : |BROYD|= 0.319D-02 |PRATT|= 0.428D-03 ANGLE= 66.0 DEGREES :DIRB : |BROYD|= 0.905D-02 |PRATT|= 0.327D-02 ANGLE= 56.9 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7332418 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8640787 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064130 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191192 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437683 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.562537 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.791 0.000 0.000 50.791 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.344 0.000 0.000 127.344 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.791 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.344 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.791000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.344000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE416:416. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51403E+00 :EFG001: EFG = 1.64400 *10**21 V / m**2 V20 TOT/SRF= 1.42374 -0.07394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82200 0.00000 0.00000 -0.82200 0.00000 0.00000 0.00000 -0.82200 0.00000 0.00000 -0.82200 0.00000 0.00000 0.00000 1.64400 0.00000 0.00000 1.64400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33827E+00 :EFG002: EFG = -0.40826 *10**21 V / m**2 V20 TOT/SRF= -0.35356 -0.04983 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.20413 0.00000 0.00000 0.20413 0.00000 0.00000 0.00000 0.20413 0.00000 0.00000 0.20413 0.00000 0.00000 0.00000 -0.40826 0.00000 0.00000 -0.40826 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66680E+00 :EFG003: EFG = 1.22584 *10**21 V / m**2 V20 TOT/SRF= 1.06161 -0.05356 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61292 0.00000 0.00000 -0.61292 0.00000 0.00000 0.00000 -0.61292 0.00000 0.00000 -0.61292 0.00000 0.00000 0.00000 1.22584 0.00000 0.00000 1.22584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10477E+00 :EFG004: EFG = 1.25573 *10**21 V / m**2 V20 TOT/SRF= 1.08749 0.00545 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.62786 0.00000 0.00000 -0.62786 0.00000 0.00000 0.00000 -0.62786 0.00000 0.00000 -0.62786 0.00000 0.00000 0.00000 1.25573 0.00000 0.00000 1.25573 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 453.099 0.000 0.000 453.099 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 907.264 0.000 0.000 907.264 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695456E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695456E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2826678E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2826678E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749797E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749797E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125298E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125298E-02 :DEN : DENSITY INTEGRALS = -15949.669717 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22571 -0.39787 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61697 0.22571 -0.84269 v5,v5c,v5x -1.21238 -0.39787 -0.81451 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35869 1.00401 -0.64533 v5,v5c,v5x 0.35869 1.00401 -0.64533 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3204023 -3.3204023 -3.3152986 -3.3152986 -3.3072369 :EIG00006: -3.3060908 -1.6908864 -1.6734476 -0.7673069 -0.6596649 :EIG00011: -0.5025776 -0.5025776 -0.4779494 -0.4675525 -0.4675525 :EIG00016: -0.3793465 -0.2207572 -0.1129739 0.2689135 0.3078187 :EIG00021: 0.3152427 0.3310960 0.3310960 0.3424077 0.3424077 :EIG00026: 0.3570630 0.3994524 0.4056562 0.4056562 0.4526564 :EIG00031: 0.4526564 0.5154065 0.5487185 0.5797301 0.5835962 :EIG00036: 0.5835962 0.6035018 0.7367726 0.7875146 0.7998148 :EIG00041: 0.7998148 0.8127508 0.8741386 0.8808145 0.8899731 :EIG00046: 0.8899731 0.8994324 0.8994324 0.9012965 0.9027703 :EIG00051: 0.9112801 0.9112801 0.9147637 0.9200365 0.9246659 :EIG00056: 0.9246659 0.9555598 0.9737386 1.0004702 1.0325793 :EIG00061: 1.0562776 1.0890384 1.1239783 1.1239783 1.1249446 :EIG00066: 1.1301688 1.1301688 1.2248793 1.2982477 1.2982477 :EIG00071: 1.3102911 1.3895435 1.4508550 1.4508550 1.4797009 :EIG00076: 1.5031915 1.5180133 1.5733644 1.6776969 1.6776969 :EIG00081: 1.7015615 1.7511356 1.7511356 1.9061690 1.9476934 :EIG00086: 1.9476934 1.9625949 1.9908955 1.9908955 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383416 0.448567 2.00000000 :BAN00029: 29 0.399476 0.453093 2.00000000 :BAN00030: 30 0.425084 0.461591 2.00000000 :BAN00031: 31 0.452656 0.476453 2.00000000 :BAN00032: 32 0.463090 0.521274 2.00000000 :BAN00033: 33 0.490559 0.548718 2.00000000 :BAN00034: 34 0.491429 0.584078 1.99894167 :BAN00035: 35 0.519568 0.584078 1.99811707 :BAN00036: 36 0.529013 0.598314 1.77943356 :BAN00037: 37 0.549759 0.707288 0.11966932 :BAN00038: 38 0.551111 0.738221 0.10383837 :BAN00039: 39 0.626091 0.788158 0.00000000 :BAN00040: 40 0.626520 0.799815 0.00000000 :BAN00041: 41 0.790894 0.877505 0.00000000 :BAN00042: 42 0.812751 0.878674 0.00000000 :BAN00043: 43 0.856972 0.884519 0.00000000 Energy to separate low and high energystates: 0.16424 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08259 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65724 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.865674 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3522 6.3783 6.1047 0.0247 2.0976 4.2807 0.0000 1.2398 1.2913 1.0934 2.4801 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1875 6.0594 -3.2729 0.0908 -0.1330 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4011 0.3189 0.4116 6.0139 0.5053 0.0196 0.4423 :VZZ001: EFG INSIDE SPHERE 1 = 1.780568 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907764 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6894 0.0981 0.0101 0.5637 1.1257 0.0000 0.0163 0.0234 0.0224 0.0360 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1477 0.0179 -0.3337 0.0014 -1.4300 0.0004 -1.9273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.4151 1.6715 0.4124 0.0967 0.4997 0.0097 0.5047 :VZZ002: EFG INSIDE SPHERE 2 = -0.336707 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419064 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4932 0.0472 0.0133 1.4799 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6644 0.1814 -0.5467 0.0310 -0.6222 0.0092 -0.6558 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3117 0.3253 0.0161 0.3701 0.0041 0.3572 :VZZ003: EFG INSIDE SPHERE 3 = 1.302827 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446320 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3809 0.1627 1.6674 3.3365 0.0000 0.0453 0.0480 0.0938 0.1939 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6646 4.7155 -0.4824 0.0204 -0.5298 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3556 0.2885 0.3486 0.3605 0.3468 0.1565 0.3761 :VZZ004: EFG INSIDE SPHERE 4 = 1.214669 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999994 :SUM : SUM OF EIGENVALUES = -40.410184838 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1168452432 = 26.1104133729 sum_i Sigma_oo(i)*n(i)/2= 81.5216608917 *n/2= 81.6235995399 :EORB -0.662480720556 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214421613 Ry :2S 001: 2S -59.142142026 Ry :2PP001: 2P* -50.844069454 Ry :2P 001: 2P -49.926669945 Ry :3S 001: 3S -5.807602099 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.116 0.000 0.000 -402.116 :1S 002: 1S -152.080375532 Ry :2S 002: 2S -11.709664151 Ry :2PP002: 2P* -8.115027145 Ry :2P 002: 2P -8.047712316 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507225993 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 780.701 0.000 0.000 -780.701 :1S 004: 1S -2844.631097774 Ry :2S 004: 2S -451.615309566 Ry :2PP004: 2P* -425.829606821 Ry :2P 004: 2P -395.464257860 Ry :3S 004: 3S -95.620260012 Ry :3PP004: 3P* -84.754294947 Ry :3P 004: 3P -78.835816298 Ry :3DD004: 3D* -59.813960878 Ry :3D 004: 3D -58.547804399 Ry :4S 004: 4S -18.326468634 Ry :4PP004: 4P* -14.329682797 Ry :4P 004: 4P -13.071949644 Ry :4DD004: 4D* -6.523617616 Ry :4D 004: 4D -6.305516276 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.211204 0.000000 14883.120017 14889.331221 :RTO002: 2 12.227862 0.000000 2355.949543 2368.177405 :RTO003: 3 15.204873 0.000000 304.047127 319.251999 :RTO004: 4 321.393657 0.000000 350518.766961 350840.160618 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7223231 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8641489 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9068328 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190640 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435156 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7332418 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8640787 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064130 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191192 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437683 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007125 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003722 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001078 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001921 :DIS : CHARGE DISTANCE ( 0.0007125 for atom 1 spin 1) 0.0003462 :BIG check (qbig,qrms,qtot) 0.238D-03 0.295D-03 0.346D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73456 DISTAN 0.0002299 :CHARG: CLM CHARGE TOTAL 6.14363 DISTAN 0.0002340 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.5981 Expected 0.2350 Next 0.6276 All 0.2767 :INFO : Bounds 0.172D+00 0.200D+00 0.159D+00 0.159D+00 :DIRM : MEMORY 8/8 RESCALE 4.357 RED 0.598 PRED 0.235 NEXT 0.628 :INFO : DMIXM and Projections 0.159D+00 0.628D+00 :DIRP : |BROYD|= 0.118D-02 |PRATT|= 0.599D-03 ANGLE= 25.5 DEGREES :DIRB : |BROYD|= 0.239D-02 |PRATT|= 0.167D-02 ANGLE= 49.1 DEGREES MSEC1 MIXING SCHEME WITH 0.159 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7328428 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8641445 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064963 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191193 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438185 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.563101 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.983 0.000 0.000 50.983 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 126.563 0.000 0.000 126.563 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.983 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 126.563 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.983000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 126.563000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE417:417. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51408E+00 :EFG001: EFG = 1.65032 *10**21 V / m**2 V20 TOT/SRF= 1.42922 -0.07391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82516 0.00000 0.00000 -0.82516 0.00000 0.00000 0.00000 -0.82516 0.00000 0.00000 -0.82516 0.00000 0.00000 0.00000 1.65032 0.00000 0.00000 1.65032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33832E+00 :EFG002: EFG = -0.41421 *10**21 V / m**2 V20 TOT/SRF= -0.35872 -0.04980 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.20710 0.00000 0.00000 0.20710 0.00000 0.00000 0.00000 0.20710 0.00000 0.00000 0.20710 0.00000 0.00000 0.00000 -0.41421 0.00000 0.00000 -0.41421 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66675E+00 :EFG003: EFG = 1.22560 *10**21 V / m**2 V20 TOT/SRF= 1.06140 -0.05360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61280 0.00000 0.00000 -0.61280 0.00000 0.00000 0.00000 -0.61280 0.00000 0.00000 -0.61280 0.00000 0.00000 0.00000 1.22560 0.00000 0.00000 1.22560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10473E+00 :EFG004: EFG = 1.24384 *10**21 V / m**2 V20 TOT/SRF= 1.07720 0.00544 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.62192 0.00000 0.00000 -0.62192 0.00000 0.00000 0.00000 -0.62192 0.00000 0.00000 -0.62192 0.00000 0.00000 0.00000 1.24384 0.00000 0.00000 1.24384 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.789 0.000 0.000 452.789 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 910.460 0.000 0.000 910.460 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695444E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695444E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2824572E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2824572E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749558E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749558E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125347E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125347E-02 :DEN : DENSITY INTEGRALS = -15949.673763 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22566 -0.39784 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61701 0.22566 -0.84268 v5,v5c,v5x -1.21232 -0.39784 -0.81449 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35868 1.00399 -0.64531 v5,v5c,v5x 0.35868 1.00399 -0.64531 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3203554 -3.3203554 -3.3152517 -3.3152517 -3.3071816 :EIG00006: -3.3060354 -1.6909036 -1.6734632 -0.7673382 -0.6597044 :EIG00011: -0.5026013 -0.5026013 -0.4779672 -0.4675739 -0.4675739 :EIG00016: -0.3793641 -0.2207138 -0.1129242 0.2689124 0.3078510 :EIG00021: 0.3152073 0.3310679 0.3310679 0.3424525 0.3424525 :EIG00026: 0.3570657 0.3994988 0.4056988 0.4056988 0.4526233 :EIG00031: 0.4526233 0.5154476 0.5487652 0.5797620 0.5836420 :EIG00036: 0.5836420 0.6035485 0.7367803 0.7875208 0.7998543 :EIG00041: 0.7998543 0.8127496 0.8741728 0.8808020 0.8899656 :EIG00046: 0.8899656 0.8994317 0.8994317 0.9012935 0.9027722 :EIG00051: 0.9112800 0.9112800 0.9147697 0.9200339 0.9246607 :EIG00056: 0.9246607 0.9555381 0.9737437 1.0004563 1.0325833 :EIG00061: 1.0562542 1.0890430 1.1239835 1.1239835 1.1249428 :EIG00066: 1.1301638 1.1301638 1.2248761 1.2982484 1.2982484 :EIG00071: 1.3102857 1.3895506 1.4508653 1.4508653 1.4797375 :EIG00076: 1.5032245 1.5180348 1.5733465 1.6777035 1.6777035 :EIG00081: 1.7015827 1.7511282 1.7511282 1.9061762 1.9476978 :EIG00086: 1.9476978 1.9625905 1.9909045 1.9909045 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383400 0.448546 2.00000000 :BAN00029: 29 0.399522 0.453065 2.00000000 :BAN00030: 30 0.425064 0.461604 2.00000000 :BAN00031: 31 0.452623 0.476498 2.00000000 :BAN00032: 32 0.463130 0.521315 2.00000000 :BAN00033: 33 0.490603 0.548765 2.00000000 :BAN00034: 34 0.491473 0.584123 1.99892740 :BAN00035: 35 0.519615 0.584123 1.99808575 :BAN00036: 36 0.529056 0.598343 1.77945010 :BAN00037: 37 0.549790 0.707317 0.11967989 :BAN00038: 38 0.551144 0.738233 0.10385686 :BAN00039: 39 0.626138 0.788188 0.00000000 :BAN00040: 40 0.626566 0.799854 0.00000000 :BAN00041: 41 0.790930 0.877495 0.00000000 :BAN00042: 42 0.812750 0.878665 0.00000000 :BAN00043: 43 0.856973 0.884519 0.00000000 Energy to separate low and high energystates: 0.16429 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08262 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65715 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.864767 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3520 6.3782 6.1040 0.0247 2.0975 4.2808 0.0000 1.2379 1.2920 1.0918 2.4823 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1875 6.0594 -3.2729 0.0908 -0.1329 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4011 0.3188 0.4111 6.0133 0.5052 0.0196 0.4423 :VZZ001: EFG INSIDE SPHERE 1 = 1.816228 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907848 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6896 0.0982 0.0102 0.5639 1.1257 0.0000 0.0163 0.0235 0.0224 0.0360 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1477 0.0179 -0.3337 0.0014 -1.4300 0.0004 -1.9275 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.4152 1.6717 0.4122 0.0968 0.4997 0.0097 0.5049 :VZZ002: EFG INSIDE SPHERE 2 = -0.349929 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419088 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4932 0.0472 0.0133 1.4799 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6644 0.1814 -0.5467 0.0310 -0.6222 0.0092 -0.6558 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3957 4.3117 0.3253 0.0161 0.3702 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302489 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446421 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3810 0.1627 1.6675 3.3365 0.0000 0.0454 0.0480 0.0938 0.1939 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6646 4.7154 -0.4824 0.0204 -0.5298 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3562 0.2885 0.3484 0.3606 0.3467 0.1565 0.3759 :VZZ004: EFG INSIDE SPHERE 4 = 1.192773 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.411345834 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2090693012 = 26.1233016356 sum_i Sigma_oo(i)*n(i)/2= 81.6020824127 *n/2= 81.6595842551 :EORB -0.654213688922 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214379691 Ry :2S 001: 2S -59.142095936 Ry :2PP001: 2P* -50.844023724 Ry :2P 001: 2P -49.926624178 Ry :3S 001: 3S -5.807552681 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.906 0.000 0.000 -401.906 :1S 002: 1S -152.080275872 Ry :2S 002: 2S -11.709570418 Ry :2PP002: 2P* -8.114932845 Ry :2P 002: 2P -8.047618064 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507238032 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 783.515 0.000 0.000 -783.515 :1S 004: 1S -2844.631110524 Ry :2S 004: 2S -451.615315271 Ry :2PP004: 2P* -425.829614032 Ry :2P 004: 2P -395.464264540 Ry :3S 004: 3S -95.620254271 Ry :3PP004: 3P* -84.754289734 Ry :3P 004: 3P -78.835810640 Ry :3DD004: 3D* -59.813956570 Ry :3D 004: 3D -58.547799913 Ry :4S 004: 4S -18.326461753 Ry :4PP004: 4P* -14.329676472 Ry :4P 004: 4P -13.071943869 Ry :4DD004: 4D* -6.523613464 Ry :4D 004: 4D -6.305512341 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.208005 0.000000 14883.119973 14889.327978 :RTO002: 2 12.225208 0.000000 2355.949431 2368.174639 :RTO003: 3 15.204825 0.000000 304.047090 319.251915 :RTO004: 4 321.393485 0.000000 350518.767553 350840.161038 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7237179 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8632416 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9069168 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190878 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436170 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7328428 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8641445 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064963 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191193 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016858 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004185 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000608 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001843 :DIS : CHARGE DISTANCE ( 0.0016858 for atom 1 spin 1) 0.0005874 :BIG check (qbig,qrms,qtot) 0.562D-03 0.618D-03 0.587D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73424 DISTAN 0.0003292 :CHARG: CLM CHARGE TOTAL 6.14363 DISTAN 0.0005153 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Reduction 1.8575 Expected 0.6276 Next 0.3133 All 2.1229 :INFO : Bounds 0.797D-01 0.200D+00 0.319D+00 0.797D-01 :DIRM : MEMORY 8/8 RESCALE 4.250 RED 1.857 PRED 0.628 NEXT 0.313 :INFO : DMIXM and Projections 0.797D-01 0.313D+00 :DIRP : |BROYD|= 0.120D-02 |PRATT|= 0.418D-03 ANGLE= 133.5 DEGREES :DIRB : |BROYD|= 0.292D-02 |PRATT|= 0.177D-02 ANGLE= 122.3 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7331817 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8640824 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064646 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191199 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437423 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556885 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.883 0.000 0.000 50.883 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 126.945 0.000 0.000 126.945 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.883 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 126.945 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.883000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 126.945000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE418:418. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51404E+00 :EFG001: EFG = 1.64240 *10**21 V / m**2 V20 TOT/SRF= 1.42236 -0.07396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82120 0.00000 0.00000 -0.82120 0.00000 0.00000 0.00000 -0.82120 0.00000 0.00000 -0.82120 0.00000 0.00000 0.00000 1.64240 0.00000 0.00000 1.64240 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33830E+00 :EFG002: EFG = -0.40773 *10**21 V / m**2 V20 TOT/SRF= -0.35311 -0.04981 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.20387 0.00000 0.00000 0.20387 0.00000 0.00000 0.00000 0.20387 0.00000 0.00000 0.20387 0.00000 0.00000 0.00000 -0.40773 0.00000 0.00000 -0.40773 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66678E+00 :EFG003: EFG = 1.22612 *10**21 V / m**2 V20 TOT/SRF= 1.06185 -0.05358 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61306 0.00000 0.00000 -0.61306 0.00000 0.00000 0.00000 -0.61306 0.00000 0.00000 -0.61306 0.00000 0.00000 0.00000 1.22612 0.00000 0.00000 1.22612 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10475E+00 :EFG004: EFG = 1.25661 *10**21 V / m**2 V20 TOT/SRF= 1.08825 0.00546 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.62830 0.00000 0.00000 -0.62830 0.00000 0.00000 0.00000 -0.62830 0.00000 0.00000 -0.62830 0.00000 0.00000 0.00000 1.25661 0.00000 0.00000 1.25661 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 453.161 0.000 0.000 453.161 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 908.185 0.000 0.000 908.185 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695450E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695450E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2825983E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2825983E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749806E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749806E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125340E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125340E-02 :DEN : DENSITY INTEGRALS = -15949.666922 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22569 -0.39786 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61700 0.22569 -0.84269 v5,v5c,v5x -1.21237 -0.39786 -0.81451 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35869 1.00401 -0.64532 v5,v5c,v5x 0.35869 1.00401 -0.64532 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3203740 -3.3203740 -3.3152702 -3.3152702 -3.3072033 :EIG00006: -3.3060571 -1.6909133 -1.6734745 -0.7673270 -0.6596846 :EIG00011: -0.5026012 -0.5026012 -0.4779731 -0.4675759 -0.4675759 :EIG00016: -0.3793650 -0.2207399 -0.1129476 0.2689132 0.3078398 :EIG00021: 0.3152252 0.3310806 0.3310806 0.3424314 0.3424314 :EIG00026: 0.3570641 0.3994758 0.4056771 0.4056771 0.4526387 :EIG00031: 0.4526387 0.5154331 0.5487418 0.5797538 0.5836200 :EIG00036: 0.5836200 0.6035292 0.7367773 0.7875140 0.7998396 :EIG00041: 0.7998396 0.8127380 0.8741545 0.8807781 0.8899391 :EIG00046: 0.8899391 0.8994003 0.8994003 0.9012638 0.9027462 :EIG00051: 0.9112450 0.9112450 0.9147612 0.9200048 0.9246306 :EIG00056: 0.9246306 0.9555446 0.9737139 1.0004571 1.0325638 :EIG00061: 1.0562595 1.0890368 1.1239792 1.1239792 1.1249444 :EIG00066: 1.1301589 1.1301589 1.2248783 1.2982475 1.2982475 :EIG00071: 1.3102862 1.3895444 1.4508572 1.4508572 1.4797208 :EIG00076: 1.5032085 1.5180273 1.5733580 1.6776987 1.6776987 :EIG00081: 1.7015684 1.7511324 1.7511324 1.9061720 1.9476985 :EIG00086: 1.9476985 1.9625933 1.9908974 1.9908974 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383407 0.448555 2.00000000 :BAN00029: 29 0.399500 0.453077 2.00000000 :BAN00030: 30 0.425074 0.461599 2.00000000 :BAN00031: 31 0.452639 0.476477 2.00000000 :BAN00032: 32 0.463113 0.521300 2.00000000 :BAN00033: 33 0.490583 0.548742 2.00000000 :BAN00034: 34 0.491452 0.584101 1.99894103 :BAN00035: 35 0.519593 0.584101 1.99811570 :BAN00036: 36 0.529038 0.598336 1.77939199 :BAN00037: 37 0.549777 0.707307 0.11969024 :BAN00038: 38 0.551130 0.738228 0.10386104 :BAN00039: 39 0.626119 0.788175 0.00000000 :BAN00040: 40 0.626547 0.799840 0.00000000 :BAN00041: 41 0.790916 0.877472 0.00000000 :BAN00042: 42 0.812738 0.878640 0.00000000 :BAN00043: 43 0.856954 0.884494 0.00000000 Energy to separate low and high energystates: 0.16426 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08261 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65713 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.864864 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3520 6.3782 6.1041 0.0247 2.0975 4.2808 0.0000 1.2379 1.2920 1.0918 2.4824 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1875 6.0594 -3.2729 0.0908 -0.1330 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4011 0.3188 0.4111 6.0133 0.5052 0.0196 0.4423 :VZZ001: EFG INSIDE SPHERE 1 = 1.814663 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907873 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6896 0.0982 0.0102 0.5639 1.1257 0.0000 0.0163 0.0235 0.0224 0.0360 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1477 0.0179 -0.3337 0.0014 -1.4300 0.0004 -1.9274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.4152 1.6717 0.4122 0.0968 0.4997 0.0097 0.5049 :VZZ002: EFG INSIDE SPHERE 2 = -0.349819 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419059 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6644 0.1814 -0.5467 0.0310 -0.6222 0.0092 -0.6558 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3957 4.3117 0.3252 0.0161 0.3701 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.302359 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446447 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1628 1.6675 3.3365 0.0000 0.0453 0.0480 0.0938 0.1939 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6646 4.7155 -0.4824 0.0204 -0.5298 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3562 0.2885 0.3484 0.3606 0.3467 0.1565 0.3759 :VZZ004: EFG INSIDE SPHERE 4 = 1.192352 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.411954177 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2090693012 = 26.1233016356 sum_i Sigma_oo(i)*n(i)/2= 81.6020824127 *n/2= 81.6595842551 :EORB -0.654213688922 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214388102 Ry :2S 001: 2S -59.142103833 Ry :2PP001: 2P* -50.844031689 Ry :2P 001: 2P -49.926632144 Ry :3S 001: 3S -5.807571037 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.129 0.000 0.000 -402.129 :1S 002: 1S -152.080300891 Ry :2S 002: 2S -11.709603760 Ry :2PP002: 2P* -8.114965582 Ry :2P 002: 2P -8.047650818 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507242182 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 781.486 0.000 0.000 -781.486 :1S 004: 1S -2844.631170570 Ry :2S 004: 2S -451.615378086 Ry :2PP004: 2P* -425.829676268 Ry :2P 004: 2P -395.464326979 Ry :3S 004: 3S -95.620319855 Ry :3PP004: 3P* -84.754355239 Ry :3P 004: 3P -78.835876090 Ry :3DD004: 3D* -59.814021938 Ry :3D 004: 3D -58.547865292 Ry :4S 004: 4S -18.326515412 Ry :4PP004: 4P* -14.329729014 Ry :4P 004: 4P -13.071995073 Ry :4DD004: 4D* -6.523661468 Ry :4D 004: 4D -6.305559863 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.208109 0.000000 14883.119852 14889.327961 :RTO002: 2 12.225378 0.000000 2355.949401 2368.174779 :RTO003: 3 15.204857 0.000000 304.047123 319.251980 :RTO004: 4 321.395775 0.000000 350518.768849 350840.164625 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7234788 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8633390 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9069422 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190586 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436428 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7331817 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8640824 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064646 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191199 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437423 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017245 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004675 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000996 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001052 :DIS : CHARGE DISTANCE ( 0.0017245 for atom 1 spin 1) 0.0005992 :BIG check (qbig,qrms,qtot) 0.575D-03 0.634D-03 0.599D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73447 DISTAN 0.0003904 :CHARG: CLM CHARGE TOTAL 6.14362 DISTAN 0.0005473 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Reduction 1.1258 Expected 0.3133 Next 0.0922 All 1.0690 :INFO : Bounds 0.745D-01 0.200D+00 0.108D+01 0.745D-01 :DIRM : MEMORY 8/8 RESCALE 4.127 RED 1.126 PRED 0.313 NEXT 0.092 :INFO : DMIXM and Projections 0.745D-01 0.922D-01 :DIRP : |BROYD|= 0.308D-02 |PRATT|= 0.451D-03 ANGLE= 41.2 DEGREES :DIRB : |BROYD|= 0.703D-02 |PRATT|= 0.177D-02 ANGLE= 44.9 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7321454 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8642158 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9066203 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191420 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4439492 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556914 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.032 0.000 0.000 51.032 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 126.699 0.000 0.000 126.699 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 51.032 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 126.699 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 51.032000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 126.699000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE419:419. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51412E+00 :EFG001: EFG = 1.66246 *10**21 V / m**2 V20 TOT/SRF= 1.43973 -0.07383 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83123 0.00000 0.00000 -0.83123 0.00000 0.00000 0.00000 -0.83123 0.00000 0.00000 -0.83123 0.00000 0.00000 0.00000 1.66246 0.00000 0.00000 1.66246 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33837E+00 :EFG002: EFG = -0.42469 *10**21 V / m**2 V20 TOT/SRF= -0.36779 -0.04980 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21234 0.00000 0.00000 0.21234 0.00000 0.00000 0.00000 0.21234 0.00000 0.00000 0.21234 0.00000 0.00000 0.00000 -0.42469 0.00000 0.00000 -0.42469 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66670E+00 :EFG003: EFG = 1.22507 *10**21 V / m**2 V20 TOT/SRF= 1.06095 -0.05364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61254 0.00000 0.00000 -0.61254 0.00000 0.00000 0.00000 -0.61254 0.00000 0.00000 -0.61254 0.00000 0.00000 0.00000 1.22507 0.00000 0.00000 1.22507 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10470E+00 :EFG004: EFG = 1.22397 *10**21 V / m**2 V20 TOT/SRF= 1.05999 0.00543 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61198 0.00000 0.00000 -0.61198 0.00000 0.00000 0.00000 -0.61198 0.00000 0.00000 -0.61198 0.00000 0.00000 0.00000 1.22397 0.00000 0.00000 1.22397 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.151 0.000 0.000 452.151 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 914.299 0.000 0.000 914.299 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695926E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695926E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821261E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821261E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749210E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749210E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125444E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125444E-02 :DEN : DENSITY INTEGRALS = -15949.678168 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22563 -0.39782 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61703 0.22563 -0.84266 v5,v5c,v5x -1.21227 -0.39782 -0.81445 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35866 1.00395 -0.64530 v5,v5c,v5x 0.35866 1.00395 -0.64530 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3204042 -3.3204042 -3.3153009 -3.3153009 -3.3072203 :EIG00006: -3.3060743 -1.6908943 -1.6734517 -0.7673509 -0.6597255 :EIG00011: -0.5026070 -0.5026070 -0.4779643 -0.4675765 -0.4675765 :EIG00016: -0.3793642 -0.2206685 -0.1128788 0.2689047 0.3078575 :EIG00021: 0.3151848 0.3310525 0.3310525 0.3424606 0.3424606 :EIG00026: 0.3570560 0.3994837 0.4057223 0.4057223 0.4526039 :EIG00031: 0.4526039 0.5154208 0.5487344 0.5797395 0.5836299 :EIG00036: 0.5836299 0.6035110 0.7367837 0.7875153 0.7998549 :EIG00041: 0.7998549 0.8127624 0.8741619 0.8808322 0.8899992 :EIG00046: 0.8899992 0.8994739 0.8994739 0.9013328 0.9028087 :EIG00051: 0.9113267 0.9113267 0.9147760 0.9200738 0.9246993 :EIG00056: 0.9246993 0.9555231 0.9737799 1.0004525 1.0326079 :EIG00061: 1.0562411 1.0890435 1.1239881 1.1239881 1.1249431 :EIG00066: 1.1301676 1.1301676 1.2248678 1.2982493 1.2982493 :EIG00071: 1.3102816 1.3895549 1.4508769 1.4508769 1.4797512 :EIG00076: 1.5032535 1.5180459 1.5733254 1.6776979 1.6776979 :EIG00081: 1.7015986 1.7511215 1.7511215 1.9061730 1.9476968 :EIG00086: 1.9476968 1.9625792 1.9909089 1.9909089 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383387 0.448530 2.00000000 :BAN00029: 29 0.399507 0.453051 2.00000000 :BAN00030: 30 0.425048 0.461586 2.00000000 :BAN00031: 31 0.452604 0.476480 2.00000000 :BAN00032: 32 0.463112 0.521288 2.00000000 :BAN00033: 33 0.490582 0.548734 2.00000000 :BAN00034: 34 0.491451 0.584111 1.99892116 :BAN00035: 35 0.519593 0.584111 1.99807029 :BAN00036: 36 0.529038 0.598327 1.77951685 :BAN00037: 37 0.549773 0.707310 0.11966098 :BAN00038: 38 0.551127 0.738236 0.10383072 :BAN00039: 39 0.626109 0.788189 0.00000000 :BAN00040: 40 0.626538 0.799855 0.00000000 :BAN00041: 41 0.790930 0.877524 0.00000000 :BAN00042: 42 0.812762 0.878695 0.00000000 :BAN00043: 43 0.856993 0.884550 0.00000000 Energy to separate low and high energystates: 0.16431 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08260 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65713 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.865084 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3520 6.3782 6.1044 0.0247 2.0974 4.2807 0.0000 1.2380 1.2921 1.0918 2.4824 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1874 6.0594 -3.2729 0.0908 -0.1329 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4011 0.3188 0.4111 6.0136 0.5052 0.0196 0.4423 :VZZ001: EFG INSIDE SPHERE 1 = 1.818345 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907611 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6894 0.0982 0.0102 0.5638 1.1256 0.0000 0.0163 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1476 0.0179 -0.3338 0.0014 -1.4299 0.0004 -1.9278 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.4152 1.6715 0.4122 0.0968 0.4997 0.0097 0.5049 :VZZ002: EFG INSIDE SPHERE 2 = -0.349299 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419074 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1815 -0.5467 0.0310 -0.6222 0.0092 -0.6558 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3957 4.3117 0.3252 0.0161 0.3702 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302707 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446370 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3810 0.1627 1.6674 3.3365 0.0000 0.0454 0.0480 0.0938 0.1939 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6646 4.7154 -0.4824 0.0204 -0.5298 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2885 0.3483 0.3606 0.3467 0.1565 0.3759 :VZZ004: EFG INSIDE SPHERE 4 = 1.194402 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.412064546 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2090693012 = 26.1233016356 sum_i Sigma_oo(i)*n(i)/2= 81.6020824127 *n/2= 81.6595842551 :EORB -0.654213688922 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214573718 Ry :2S 001: 2S -59.142246235 Ry :2PP001: 2P* -50.844180503 Ry :2P 001: 2P -49.926780352 Ry :3S 001: 3S -5.807603633 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.445 0.000 0.000 -401.445 :1S 002: 1S -152.080162463 Ry :2S 002: 2S -11.709462828 Ry :2PP002: 2P* -8.114824641 Ry :2P 002: 2P -8.047509916 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507205566 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 786.920 0.000 0.000 -786.920 :1S 004: 1S -2844.631066391 Ry :2S 004: 2S -451.615258151 Ry :2PP004: 2P* -425.829559670 Ry :2P 004: 2P -395.464209204 Ry :3S 004: 3S -95.620176967 Ry :3PP004: 3P* -84.754213338 Ry :3P 004: 3P -78.835733544 Ry :3DD004: 3D* -59.813881731 Ry :3D 004: 3D -58.547724778 Ry :4S 004: 4S -18.326389005 Ry :4PP004: 4P* -14.329605253 Ry :4P 004: 4P -13.071874290 Ry :4DD004: 4D* -6.523548314 Ry :4D 004: 4D -6.305447816 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.207914 0.000000 14883.121987 14889.329901 :RTO002: 2 12.224657 0.000000 2355.949296 2368.173953 :RTO003: 3 15.204690 0.000000 304.047028 319.251717 :RTO004: 4 321.389915 0.000000 350518.767841 350840.157756 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7236869 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8635590 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9066803 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190742 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435651 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7321454 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8642158 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9066203 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191420 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4439492 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011819 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001342 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000592 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003186 :DIS : CHARGE DISTANCE ( 0.0011819 for atom 1 spin 1) 0.0004235 :BIG check (qbig,qrms,qtot) 0.394D-03 0.436D-03 0.423D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73342 DISTAN 0.0002518 :CHARG: CLM CHARGE TOTAL 6.14363 DISTAN 0.0003715 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Reduction 0.6622 Expected 0.0922 Next 0.1480 All 0.6768 :INFO : Bounds 0.110D+00 0.200D+00 0.676D+00 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 4.026 RED 0.662 PRED 0.092 NEXT 0.148 :INFO : DMIXM and Projections 0.110D+00 0.148D+00 :DIRP : |BROYD|= 0.532D-03 |PRATT|= 0.419D-03 ANGLE= 108.5 DEGREES :DIRB : |BROYD|= 0.193D-02 |PRATT|= 0.177D-02 ANGLE= 109.2 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7320227 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8642372 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9066481 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191563 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4439471 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556930 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.706 0.000 0.000 50.706 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.379 0.000 0.000 127.379 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.706 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.379 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.706000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.379000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE420:420. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51410E+00 :EFG001: EFG = 1.66356 *10**21 V / m**2 V20 TOT/SRF= 1.44069 -0.07386 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83178 0.00000 0.00000 -0.83178 0.00000 0.00000 0.00000 -0.83178 0.00000 0.00000 -0.83178 0.00000 0.00000 0.00000 1.66356 0.00000 0.00000 1.66356 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33836E+00 :EFG002: EFG = -0.42349 *10**21 V / m**2 V20 TOT/SRF= -0.36675 -0.04976 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21175 0.00000 0.00000 0.21175 0.00000 0.00000 0.00000 0.21175 0.00000 0.00000 0.21175 0.00000 0.00000 0.00000 -0.42349 0.00000 0.00000 -0.42349 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66670E+00 :EFG003: EFG = 1.22570 *10**21 V / m**2 V20 TOT/SRF= 1.06149 -0.05364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61285 0.00000 0.00000 -0.61285 0.00000 0.00000 0.00000 -0.61285 0.00000 0.00000 -0.61285 0.00000 0.00000 0.00000 1.22570 0.00000 0.00000 1.22570 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10470E+00 :EFG004: EFG = 1.22373 *10**21 V / m**2 V20 TOT/SRF= 1.05978 0.00544 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61187 0.00000 0.00000 -0.61187 0.00000 0.00000 0.00000 -0.61187 0.00000 0.00000 -0.61187 0.00000 0.00000 0.00000 1.22373 0.00000 0.00000 1.22373 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.165 0.000 0.000 452.165 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 914.112 0.000 0.000 914.112 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696076E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696076E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820601E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820601E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749154E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749154E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125490E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125490E-02 :DEN : DENSITY INTEGRALS = -15949.675202 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22565 -0.39783 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61702 0.22565 -0.84266 v5,v5c,v5x -1.21227 -0.39783 -0.81445 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35865 1.00395 -0.64529 v5,v5c,v5x 0.35865 1.00395 -0.64529 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3204067 -3.3204067 -3.3153033 -3.3153033 -3.3072138 :EIG00006: -3.3060678 -1.6908981 -1.6734561 -0.7673420 -0.6597105 :EIG00011: -0.5026079 -0.5026079 -0.4779693 -0.4675782 -0.4675782 :EIG00016: -0.3793645 -0.2206748 -0.1128814 0.2689062 0.3078558 :EIG00021: 0.3151962 0.3310613 0.3310613 0.3424596 0.3424596 :EIG00026: 0.3570560 0.3994777 0.4057203 0.4057203 0.4526162 :EIG00031: 0.4526162 0.5154246 0.5487276 0.5797428 0.5836279 :EIG00036: 0.5836279 0.6035081 0.7367821 0.7875143 0.7998562 :EIG00041: 0.7998562 0.8127588 0.8741528 0.8808238 0.8899901 :EIG00046: 0.8899901 0.8994634 0.8994634 0.9013228 0.9028006 :EIG00051: 0.9113153 0.9113153 0.9147683 0.9200650 0.9246896 :EIG00056: 0.9246896 0.9555234 0.9737711 1.0004518 1.0326033 :EIG00061: 1.0562407 1.0890421 1.1239849 1.1239849 1.1249461 :EIG00066: 1.1301641 1.1301641 1.2248676 1.2982495 1.2982495 :EIG00071: 1.3102843 1.3895493 1.4508731 1.4508731 1.4797473 :EIG00076: 1.5032495 1.5180424 1.5733223 1.6776922 1.6776922 :EIG00081: 1.7015888 1.7511239 1.7511239 1.9061719 1.9476977 :EIG00086: 1.9476977 1.9625742 1.9909035 1.9909035 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383395 0.448540 2.00000000 :BAN00029: 29 0.399501 0.453061 2.00000000 :BAN00030: 30 0.425057 0.461591 2.00000000 :BAN00031: 31 0.452616 0.476477 2.00000000 :BAN00032: 32 0.463112 0.521292 2.00000000 :BAN00033: 33 0.490581 0.548728 2.00000000 :BAN00034: 34 0.491449 0.584109 1.99892615 :BAN00035: 35 0.519590 0.584109 1.99808130 :BAN00036: 36 0.529039 0.598330 1.77946145 :BAN00037: 37 0.549769 0.707309 0.11968114 :BAN00038: 38 0.551123 0.738234 0.10384996 :BAN00039: 39 0.626108 0.788189 0.00000000 :BAN00040: 40 0.626537 0.799856 0.00000000 :BAN00041: 41 0.790931 0.877516 0.00000000 :BAN00042: 42 0.812759 0.878687 0.00000000 :BAN00043: 43 0.856988 0.884542 0.00000000 Energy to separate low and high energystates: 0.16431 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08260 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65713 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.865070 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3520 6.3782 6.1043 0.0247 2.0974 4.2808 0.0000 1.2379 1.2921 1.0919 2.4824 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1874 6.0594 -3.2729 0.0908 -0.1329 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4011 0.3188 0.4111 6.0136 0.5052 0.0196 0.4423 :VZZ001: EFG INSIDE SPHERE 1 = 1.820555 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907599 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6894 0.0982 0.0102 0.5638 1.1256 0.0000 0.0163 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1476 0.0179 -0.3337 0.0014 -1.4300 0.0004 -1.9278 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.4152 1.6715 0.4122 0.0968 0.4997 0.0097 0.5049 :VZZ002: EFG INSIDE SPHERE 2 = -0.349333 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419032 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6644 0.1815 -0.5467 0.0310 -0.6222 0.0092 -0.6558 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3957 4.3117 0.3253 0.0161 0.3702 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302707 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446397 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3810 0.1627 1.6674 3.3365 0.0000 0.0454 0.0480 0.0938 0.1939 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6646 4.7154 -0.4824 0.0204 -0.5298 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2885 0.3483 0.3606 0.3467 0.1565 0.3759 :VZZ004: EFG INSIDE SPHERE 4 = 1.194992 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.411990677 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2090693012 = 26.1233016356 sum_i Sigma_oo(i)*n(i)/2= 81.6020824127 *n/2= 81.6595842551 :EORB -0.654213688922 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214623057 Ry :2S 001: 2S -59.142265506 Ry :2PP001: 2P* -50.844203566 Ry :2P 001: 2P -49.926803078 Ry :3S 001: 3S -5.807602386 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.360 0.000 0.000 -401.360 :1S 002: 1S -152.080139951 Ry :2S 002: 2S -11.709447802 Ry :2PP002: 2P* -8.114808985 Ry :2P 002: 2P -8.047494296 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507180017 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 786.730 0.000 0.000 -786.730 :1S 004: 1S -2844.631121494 Ry :2S 004: 2S -451.615306483 Ry :2PP004: 2P* -425.829609463 Ry :2P 004: 2P -395.464258480 Ry :3S 004: 3S -95.620212085 Ry :3PP004: 3P* -84.754249126 Ry :3P 004: 3P -78.835768620 Ry :3DD004: 3D* -59.813918674 Ry :3D 004: 3D -58.547761474 Ry :4S 004: 4S -18.326408174 Ry :4PP004: 4P* -14.329623921 Ry :4P 004: 4P -13.071892183 Ry :4DD004: 4D* -6.523564839 Ry :4D 004: 4D -6.305464094 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.207950 0.000000 14883.122419 14889.330369 :RTO002: 2 12.224596 0.000000 2355.949210 2368.173806 :RTO003: 3 15.204631 0.000000 304.047022 319.251653 :RTO004: 4 321.390571 0.000000 350518.770220 350840.160791 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7237686 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8635447 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9066685 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190324 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435922 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7320227 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8642372 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9066481 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191563 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4439471 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012140 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001288 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001101 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002924 :DIS : CHARGE DISTANCE ( 0.0012140 for atom 1 spin 1) 0.0004363 :BIG check (qbig,qrms,qtot) 0.405D-03 0.446D-03 0.436D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73312 DISTAN 0.0002689 :CHARG: CLM CHARGE TOTAL 6.14363 DISTAN 0.0003942 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Reduction 1.0644 Expected 0.1480 Next 0.1787 All 1.0614 :INFO : Bounds 0.104D+00 0.200D+00 0.560D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.917 RED 1.064 PRED 0.148 NEXT 0.179 :INFO : DMIXM and Projections 0.104D+00 0.179D+00 :DIRP : |BROYD|= 0.567D-03 |PRATT|= 0.410D-03 ANGLE= 100.8 DEGREES :DIRB : |BROYD|= 0.136D-02 |PRATT|= 0.176D-02 ANGLE= 115.2 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7317966 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8642865 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9066498 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191675 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4439979 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556923 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.805 0.000 0.000 50.805 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.382 0.000 0.000 127.382 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.805 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.382 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.805000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.382000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE421:421. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51406E+00 :EFG001: EFG = 1.66806 *10**21 V / m**2 V20 TOT/SRF= 1.44458 -0.07391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83403 0.00000 0.00000 -0.83403 0.00000 0.00000 0.00000 -0.83403 0.00000 0.00000 -0.83403 0.00000 0.00000 0.00000 1.66806 0.00000 0.00000 1.66806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33833E+00 :EFG002: EFG = -0.42371 *10**21 V / m**2 V20 TOT/SRF= -0.36695 -0.04973 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21186 0.00000 0.00000 0.21186 0.00000 0.00000 0.00000 0.21186 0.00000 0.00000 0.21186 0.00000 0.00000 0.00000 -0.42371 0.00000 0.00000 -0.42371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66673E+00 :EFG003: EFG = 1.22620 *10**21 V / m**2 V20 TOT/SRF= 1.06192 -0.05363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61310 0.00000 0.00000 -0.61310 0.00000 0.00000 0.00000 -0.61310 0.00000 0.00000 -0.61310 0.00000 0.00000 0.00000 1.22620 0.00000 0.00000 1.22620 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10472E+00 :EFG004: EFG = 1.21977 *10**21 V / m**2 V20 TOT/SRF= 1.05635 0.00546 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60988 0.00000 0.00000 -0.60988 0.00000 0.00000 0.00000 -0.60988 0.00000 0.00000 -0.60988 0.00000 0.00000 0.00000 1.21977 0.00000 0.00000 1.21977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.222 0.000 0.000 452.222 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 913.729 0.000 0.000 913.729 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696151E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696151E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819797E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819797E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748964E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748964E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125484E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125484E-02 :DEN : DENSITY INTEGRALS = -15949.679195 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22568 -0.39786 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61698 0.22568 -0.84266 v5,v5c,v5x -1.21230 -0.39786 -0.81444 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35864 1.00393 -0.64529 v5,v5c,v5x 0.35864 1.00393 -0.64529 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3204102 -3.3204102 -3.3153068 -3.3153068 -3.3072096 :EIG00006: -3.3060635 -1.6908662 -1.6734242 -0.7673126 -0.6596780 :EIG00011: -0.5025787 -0.5025787 -0.4779454 -0.4675492 -0.4675492 :EIG00016: -0.3793437 -0.2206990 -0.1129073 0.2689094 0.3078387 :EIG00021: 0.3152247 0.3310852 0.3310852 0.3424461 0.3424461 :EIG00026: 0.3570567 0.3994627 0.4057034 0.4057034 0.4526460 :EIG00031: 0.4526460 0.5154217 0.5487170 0.5797386 0.5836183 :EIG00036: 0.5836183 0.6035014 0.7367782 0.7875234 0.7998469 :EIG00041: 0.7998469 0.8127769 0.8741362 0.8808654 0.8900298 :EIG00046: 0.8900298 0.8994993 0.8994993 0.9013606 0.9028289 :EIG00051: 0.9113546 0.9113546 0.9147629 0.9201024 0.9247314 :EIG00056: 0.9247314 0.9555439 0.9738004 1.0004694 1.0326244 :EIG00061: 1.0562636 1.0890459 1.1239819 1.1239819 1.1249529 :EIG00066: 1.1301719 1.1301719 1.2248688 1.2982529 1.2982529 :EIG00071: 1.3102954 1.3895428 1.4508687 1.4508687 1.4797299 :EIG00076: 1.5032294 1.5180263 1.5733240 1.6776852 1.6776852 :EIG00081: 1.7015677 1.7511316 1.7511316 1.9061726 1.9476956 :EIG00086: 1.9476956 1.9625669 1.9908965 1.9908965 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383413 0.448564 2.00000000 :BAN00029: 29 0.399486 0.453088 2.00000000 :BAN00030: 30 0.425078 0.461598 2.00000000 :BAN00031: 31 0.452646 0.476467 2.00000000 :BAN00032: 32 0.463105 0.521290 2.00000000 :BAN00033: 33 0.490574 0.548717 2.00000000 :BAN00034: 34 0.491442 0.584100 1.99893068 :BAN00035: 35 0.519582 0.584100 1.99809160 :BAN00036: 36 0.529034 0.598326 1.77941365 :BAN00037: 37 0.549757 0.707302 0.11969661 :BAN00038: 38 0.551113 0.738230 0.10386746 :BAN00039: 39 0.626101 0.788186 0.00000000 :BAN00040: 40 0.626530 0.799847 0.00000000 :BAN00041: 41 0.790924 0.877555 0.00000000 :BAN00042: 42 0.812777 0.878726 0.00000000 :BAN00043: 43 0.857012 0.884574 0.00000000 Energy to separate low and high energystates: 0.16428 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08260 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65712 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.864999 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3520 6.3782 6.1042 0.0247 2.0975 4.2808 0.0000 1.2379 1.2921 1.0918 2.4824 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1875 6.0594 -3.2729 0.0908 -0.1329 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4011 0.3188 0.4111 6.0135 0.5052 0.0196 0.4423 :VZZ001: EFG INSIDE SPHERE 1 = 1.822050 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907662 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6894 0.0982 0.0102 0.5638 1.1256 0.0000 0.0163 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1476 0.0179 -0.3337 0.0014 -1.4300 0.0004 -1.9279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.4152 1.6715 0.4122 0.0968 0.4997 0.0097 0.5049 :VZZ002: EFG INSIDE SPHERE 2 = -0.349661 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418996 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6644 0.1815 -0.5467 0.0310 -0.6222 0.0092 -0.6558 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3957 4.3116 0.3253 0.0161 0.3701 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.302866 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446361 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3810 0.1627 1.6674 3.3365 0.0000 0.0454 0.0480 0.0938 0.1939 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6646 4.7154 -0.4824 0.0204 -0.5298 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3562 0.2885 0.3484 0.3606 0.3467 0.1565 0.3759 :VZZ004: EFG INSIDE SPHERE 4 = 1.195795 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.411513653 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2090693012 = 26.1233016356 sum_i Sigma_oo(i)*n(i)/2= 81.6020824127 *n/2= 81.6595842551 :EORB -0.654213688922 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214658063 Ry :2S 001: 2S -59.142271673 Ry :2PP001: 2P* -50.844213061 Ry :2P 001: 2P -49.926812279 Ry :3S 001: 3S -5.807601696 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.310 0.000 0.000 -401.310 :1S 002: 1S -152.080176235 Ry :2S 002: 2S -11.709477923 Ry :2PP002: 2P* -8.114839569 Ry :2P 002: 2P -8.047524862 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507137023 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 786.396 0.000 0.000 -786.396 :1S 004: 1S -2844.631084251 Ry :2S 004: 2S -451.615265019 Ry :2PP004: 2P* -425.829568900 Ry :2P 004: 2P -395.464217598 Ry :3S 004: 3S -95.620163533 Ry :3PP004: 3P* -84.754200904 Ry :3P 004: 3P -78.835720114 Ry :3DD004: 3D* -59.813871030 Ry :3D 004: 3D -58.547713718 Ry :4S 004: 4S -18.326358657 Ry :4PP004: 4P* -14.329574775 Ry :4P 004: 4P -13.071843400 Ry :4DD004: 4D* -6.523517171 Ry :4D 004: 4D -6.305416575 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.208005 0.000000 14883.122539 14889.330544 :RTO002: 2 12.224712 0.000000 2355.949237 2368.173949 :RTO003: 3 15.204582 0.000000 304.047016 319.251598 :RTO004: 4 321.389372 0.000000 350518.770575 350840.159946 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7239277 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8634734 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9067316 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189963 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435567 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7317966 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8642865 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9066498 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191675 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4439979 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013261 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001649 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001545 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003492 :DIS : CHARGE DISTANCE ( 0.0013261 for atom 1 spin 1) 0.0004987 :BIG check (qbig,qrms,qtot) 0.442D-03 0.491D-03 0.499D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73275 DISTAN 0.0002802 :CHARG: CLM CHARGE TOTAL 6.14363 DISTAN 0.0004307 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Reduction 1.0676 Expected 0.1787 Next 0.1669 All 1.0899 :INFO : Bounds 0.952D-01 0.200D+00 0.599D+00 0.952D-01 :DIRM : MEMORY 8/8 RESCALE 3.827 RED 1.068 PRED 0.179 NEXT 0.167 :INFO : DMIXM and Projections 0.952D-01 0.167D+00 :DIRP : |BROYD|= 0.208D-03 |PRATT|= 0.383D-03 ANGLE= 90.9 DEGREES :DIRB : |BROYD|= 0.440D-03 |PRATT|= 0.176D-02 ANGLE= 82.6 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7317122 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643051 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9066489 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191678 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4440221 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556903 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.912 0.000 0.000 50.912 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.333 0.000 0.000 127.333 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.912 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.333 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.912000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.333000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE422:422. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51406E+00 :EFG001: EFG = 1.67050 *10**21 V / m**2 V20 TOT/SRF= 1.44670 -0.07392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83525 0.00000 0.00000 -0.83525 0.00000 0.00000 0.00000 -0.83525 0.00000 0.00000 -0.83525 0.00000 0.00000 0.00000 1.67050 0.00000 0.00000 1.67050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33833E+00 :EFG002: EFG = -0.42417 *10**21 V / m**2 V20 TOT/SRF= -0.36734 -0.04972 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21209 0.00000 0.00000 0.21209 0.00000 0.00000 0.00000 0.21209 0.00000 0.00000 0.21209 0.00000 0.00000 0.00000 -0.42417 0.00000 0.00000 -0.42417 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66673E+00 :EFG003: EFG = 1.22630 *10**21 V / m**2 V20 TOT/SRF= 1.06201 -0.05364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61315 0.00000 0.00000 -0.61315 0.00000 0.00000 0.00000 -0.61315 0.00000 0.00000 -0.61315 0.00000 0.00000 0.00000 1.22630 0.00000 0.00000 1.22630 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10472E+00 :EFG004: EFG = 1.21723 *10**21 V / m**2 V20 TOT/SRF= 1.05415 0.00546 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60861 0.00000 0.00000 -0.60861 0.00000 0.00000 0.00000 -0.60861 0.00000 0.00000 -0.60861 0.00000 0.00000 0.00000 1.21723 0.00000 0.00000 1.21723 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.162 0.000 0.000 452.162 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 913.902 0.000 0.000 913.902 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696097E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696097E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819615E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819615E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748870E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748870E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125472E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125472E-02 :DEN : DENSITY INTEGRALS = -15949.681420 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22569 -0.39787 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61697 0.22569 -0.84266 v5,v5c,v5x -1.21230 -0.39787 -0.81443 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35864 1.00393 -0.64529 v5,v5c,v5x 0.35864 1.00393 -0.64529 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3204146 -3.3204146 -3.3153111 -3.3153111 -3.3072119 :EIG00006: -3.3060658 -1.6908538 -1.6734116 -0.7673058 -0.6596722 :EIG00011: -0.5025687 -0.5025687 -0.4779359 -0.4675388 -0.4675388 :EIG00016: -0.3793367 -0.2207024 -0.1129122 0.2689096 0.3078339 :EIG00021: 0.3152300 0.3310901 0.3310901 0.3424428 0.3424428 :EIG00026: 0.3570563 0.3994579 0.4057002 0.4057002 0.4526517 :EIG00031: 0.4526517 0.5154195 0.5487130 0.5797356 0.5836150 :EIG00036: 0.5836150 0.6034969 0.7367774 0.7875273 0.7998436 :EIG00041: 0.7998436 0.8127855 0.8741322 0.8808832 0.8900477 :EIG00046: 0.8900477 0.8995166 0.8995166 0.9013784 0.9028426 :EIG00051: 0.9113735 0.9113735 0.9147637 0.9201193 0.9247504 :EIG00056: 0.9247504 0.9555500 0.9738150 1.0004752 1.0326348 :EIG00061: 1.0562708 1.0890483 1.1239823 1.1239823 1.1249545 :EIG00066: 1.1301761 1.1301761 1.2248688 1.2982543 1.2982543 :EIG00071: 1.3102990 1.3895427 1.4508690 1.4508690 1.4797262 :EIG00076: 1.5032262 1.5180222 1.5733239 1.6776842 1.6776842 :EIG00081: 1.7015645 1.7511332 1.7511332 1.9061741 1.9476948 :EIG00086: 1.9476948 1.9625656 1.9908964 1.9908964 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383417 0.448569 2.00000000 :BAN00029: 29 0.399482 0.453093 2.00000000 :BAN00030: 30 0.425082 0.461598 2.00000000 :BAN00031: 31 0.452652 0.476463 2.00000000 :BAN00032: 32 0.463102 0.521288 2.00000000 :BAN00033: 33 0.490571 0.548713 2.00000000 :BAN00034: 34 0.491439 0.584097 1.99893097 :BAN00035: 35 0.519579 0.584097 1.99809224 :BAN00036: 36 0.529031 0.598324 1.77941294 :BAN00037: 37 0.549754 0.707300 0.11969620 :BAN00038: 38 0.551109 0.738228 0.10386765 :BAN00039: 39 0.626097 0.788185 0.00000000 :BAN00040: 40 0.626526 0.799844 0.00000000 :BAN00041: 41 0.790922 0.877572 0.00000000 :BAN00042: 42 0.812785 0.878744 0.00000000 :BAN00043: 43 0.857024 0.884588 0.00000000 Energy to separate low and high energystates: 0.16428 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08260 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65712 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.865001 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3520 6.3782 6.1042 0.0247 2.0975 4.2808 0.0000 1.2379 1.2921 1.0918 2.4824 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1875 6.0594 -3.2729 0.0908 -0.1329 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4011 0.3188 0.4111 6.0135 0.5052 0.0196 0.4423 :VZZ001: EFG INSIDE SPHERE 1 = 1.822344 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907673 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6894 0.0982 0.0102 0.5638 1.1256 0.0000 0.0163 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1477 0.0179 -0.3337 0.0014 -1.4299 0.0004 -1.9279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.4152 1.6715 0.4122 0.0968 0.4997 0.0097 0.5049 :VZZ002: EFG INSIDE SPHERE 2 = -0.349771 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418994 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6644 0.1815 -0.5467 0.0310 -0.6222 0.0092 -0.6558 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3957 4.3116 0.3253 0.0161 0.3701 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.302917 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446339 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3810 0.1627 1.6674 3.3365 0.0000 0.0454 0.0480 0.0938 0.1939 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6646 4.7154 -0.4823 0.0204 -0.5298 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3562 0.2885 0.3484 0.3606 0.3467 0.1565 0.3759 :VZZ004: EFG INSIDE SPHERE 4 = 1.196004 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.411410383 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2090693012 = 26.1233016356 sum_i Sigma_oo(i)*n(i)/2= 81.6020824127 *n/2= 81.6595842551 :EORB -0.654213688922 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214681168 Ry :2S 001: 2S -59.142284987 Ry :2PP001: 2P* -50.844227615 Ry :2P 001: 2P -49.926826720 Ry :3S 001: 3S -5.807605474 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.247 0.000 0.000 -401.247 :1S 002: 1S -152.080187218 Ry :2S 002: 2S -11.709485079 Ry :2PP002: 2P* -8.114847024 Ry :2P 002: 2P -8.047532305 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507126147 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 786.554 0.000 0.000 -786.554 :1S 004: 1S -2844.631053817 Ry :2S 004: 2S -451.615234514 Ry :2PP004: 2P* -425.829538407 Ry :2P 004: 2P -395.464187101 Ry :3S 004: 3S -95.620133461 Ry :3PP004: 3P* -84.754170795 Ry :3P 004: 3P -78.835690079 Ry :3DD004: 3D* -59.813840861 Ry :3D 004: 3D -58.547683567 Ry :4S 004: 4S -18.326332974 Ry :4PP004: 4P* -14.329549427 Ry :4P 004: 4P -13.071818467 Ry :4DD004: 4D* -6.523493203 Ry :4D 004: 4D -6.305392755 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.208000 0.000000 14883.122724 14889.330725 :RTO002: 2 12.224738 0.000000 2355.949257 2368.173995 :RTO003: 3 15.204571 0.000000 304.047010 319.251581 :RTO004: 4 321.388603 0.000000 350518.770013 350840.158616 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7239511 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8634758 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9067418 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189940 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435346 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7317122 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643051 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9066489 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191678 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4440221 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013139 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001734 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001614 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003827 :DIS : CHARGE DISTANCE ( 0.0013139 for atom 1 spin 1) 0.0005079 :BIG check (qbig,qrms,qtot) 0.438D-03 0.491D-03 0.508D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73269 DISTAN 0.0002797 :CHARG: CLM CHARGE TOTAL 6.14363 DISTAN 0.0004292 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Reduction 0.9974 Expected 0.1669 Next 0.2316 All 0.9967 :INFO : Bounds 0.955D-01 0.200D+00 0.432D+00 0.955D-01 :DIRM : MEMORY 8/8 RESCALE 4.204 RED 0.997 PRED 0.167 NEXT 0.232 :INFO : DMIXM and Projections 0.955D-01 0.232D+00 :DIRP : |BROYD|= 0.183D-02 |PRATT|= 0.422D-03 ANGLE= 87.9 DEGREES :DIRB : |BROYD|= 0.309D-02 |PRATT|= 0.177D-02 ANGLE= 106.8 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7324134 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8641868 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9066454 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191341 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438270 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556902 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.915 0.000 0.000 50.915 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.348 0.000 0.000 127.348 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.915 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.348 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.915000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.348000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE423:423. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51412E+00 :EFG001: EFG = 1.65788 *10**21 V / m**2 V20 TOT/SRF= 1.43577 -0.07392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82894 0.00000 0.00000 -0.82894 0.00000 0.00000 0.00000 -0.82894 0.00000 0.00000 -0.82894 0.00000 0.00000 0.00000 1.65788 0.00000 0.00000 1.65788 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33839E+00 :EFG002: EFG = -0.41816 *10**21 V / m**2 V20 TOT/SRF= -0.36213 -0.04973 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.20908 0.00000 0.00000 0.20908 0.00000 0.00000 0.00000 0.20908 0.00000 0.00000 0.20908 0.00000 0.00000 0.00000 -0.41816 0.00000 0.00000 -0.41816 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66670E+00 :EFG003: EFG = 1.22629 *10**21 V / m**2 V20 TOT/SRF= 1.06200 -0.05365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61314 0.00000 0.00000 -0.61314 0.00000 0.00000 0.00000 -0.61314 0.00000 0.00000 -0.61314 0.00000 0.00000 0.00000 1.22629 0.00000 0.00000 1.22629 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10469E+00 :EFG004: EFG = 1.23130 *10**21 V / m**2 V20 TOT/SRF= 1.06634 0.00546 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61565 0.00000 0.00000 -0.61565 0.00000 0.00000 0.00000 -0.61565 0.00000 0.00000 -0.61565 0.00000 0.00000 0.00000 1.23130 0.00000 0.00000 1.23130 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.282 0.000 0.000 452.282 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 914.200 0.000 0.000 914.200 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695723E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695723E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821412E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821412E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749220E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749220E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125456E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125456E-02 :DEN : DENSITY INTEGRALS = -15949.669167 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22561 -0.39782 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61706 0.22561 -0.84267 v5,v5c,v5x -1.21228 -0.39782 -0.81447 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35867 1.00398 -0.64530 v5,v5c,v5x 0.35867 1.00398 -0.64530 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3203604 -3.3203604 -3.3152568 -3.3152568 -3.3071643 :EIG00006: -3.3060182 -1.6909415 -1.6735005 -0.7673620 -0.6597253 :EIG00011: -0.5026386 -0.5026386 -0.4780038 -0.4676101 -0.4676101 :EIG00016: -0.3793887 -0.2206598 -0.1128550 0.2689131 0.3078855 :EIG00021: 0.3151850 0.3310502 0.3310502 0.3424903 0.3424903 :EIG00026: 0.3570651 0.3995116 0.4057447 0.4057447 0.4526027 :EIG00031: 0.4526027 0.5154672 0.5487653 0.5797810 0.5836620 :EIG00036: 0.5836620 0.6035503 0.7367914 0.7875166 0.7998893 :EIG00041: 0.7998893 0.8127370 0.8741807 0.8807555 0.8899250 :EIG00046: 0.8899250 0.8993971 0.8993971 0.9012565 0.9027486 :EIG00051: 0.9112418 0.9112418 0.9147684 0.9199991 0.9246199 :EIG00056: 0.9246199 0.9555107 0.9737186 1.0004360 1.0325719 :EIG00061: 1.0562224 1.0890437 1.1239894 1.1239894 1.1249487 :EIG00066: 1.1301532 1.1301532 1.2248750 1.2982524 1.2982524 :EIG00071: 1.3102836 1.3895555 1.4508771 1.4508771 1.4797740 :EIG00076: 1.5032705 1.5180633 1.5733269 1.6777024 1.6777024 :EIG00081: 1.7016011 1.7511265 1.7511265 1.9061822 1.9477104 :EIG00086: 1.9477104 1.9625843 1.9909115 1.9909115 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383391 0.448532 2.00000000 :BAN00029: 29 0.399535 0.453049 2.00000000 :BAN00030: 30 0.425052 0.461607 2.00000000 :BAN00031: 31 0.452603 0.476512 2.00000000 :BAN00032: 32 0.463147 0.521335 2.00000000 :BAN00033: 33 0.490618 0.548765 2.00000000 :BAN00034: 34 0.491485 0.584142 1.99892859 :BAN00035: 35 0.519627 0.584142 1.99808698 :BAN00036: 36 0.529075 0.598365 1.77939988 :BAN00037: 37 0.549800 0.707337 0.11970637 :BAN00038: 38 0.551155 0.738246 0.10387817 :BAN00039: 39 0.626150 0.788211 0.00000000 :BAN00040: 40 0.626578 0.799889 0.00000000 :BAN00041: 41 0.790960 0.877452 0.00000000 :BAN00042: 42 0.812737 0.878622 0.00000000 :BAN00043: 43 0.856952 0.884491 0.00000000 Energy to separate low and high energystates: 0.16433 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08264 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65716 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.864918 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3520 6.3782 6.1042 0.0247 2.0975 4.2808 0.0000 1.2379 1.2921 1.0918 2.4824 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1874 6.0594 -3.2729 0.0908 -0.1329 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4012 0.3188 0.4111 6.0134 0.5052 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.821956 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907596 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6894 0.0982 0.0102 0.5638 1.1256 0.0000 0.0163 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1476 0.0179 -0.3337 0.0014 -1.4300 0.0004 -1.9277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.4152 1.6715 0.4122 0.0968 0.4997 0.0097 0.5049 :VZZ002: EFG INSIDE SPHERE 2 = -0.349449 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419045 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5467 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3957 4.3117 0.3253 0.0161 0.3702 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302360 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446506 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1628 1.6675 3.3365 0.0000 0.0454 0.0480 0.0938 0.1939 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6646 4.7155 -0.4824 0.0204 -0.5298 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2885 0.3484 0.3606 0.3467 0.1565 0.3759 :VZZ004: EFG INSIDE SPHERE 4 = 1.194453 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.411330301 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2090693012 = 26.1233016356 sum_i Sigma_oo(i)*n(i)/2= 81.6020824127 *n/2= 81.6595842551 :EORB -0.654213688922 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214501845 Ry :2S 001: 2S -59.142166916 Ry :2PP001: 2P* -50.844101626 Ry :2P 001: 2P -49.926701446 Ry :3S 001: 3S -5.807552724 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.380 0.000 0.000 -401.380 :1S 002: 1S -152.080093902 Ry :2S 002: 2S -11.709409796 Ry :2PP002: 2P* -8.114770357 Ry :2P 002: 2P -8.047455700 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507202057 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 786.798 0.000 0.000 -786.798 :1S 004: 1S -2844.631221044 Ry :2S 004: 2S -451.615412578 Ry :2PP004: 2P* -425.829714220 Ry :2P 004: 2P -395.464363713 Ry :3S 004: 3S -95.620326694 Ry :3PP004: 3P* -84.754363386 Ry :3P 004: 3P -78.835883049 Ry :3DD004: 3D* -59.814032346 Ry :3D 004: 3D -58.547875245 Ry :4S 004: 4S -18.326510867 Ry :4PP004: 4P* -14.329725114 Ry :4P 004: 4P -13.071991645 Ry :4DD004: 4D* -6.523660019 Ry :4D 004: 4D -6.305558641 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.208000 0.000000 14883.121386 14889.329387 :RTO002: 2 12.224509 0.000000 2355.949144 2368.173653 :RTO003: 3 15.204661 0.000000 304.047024 319.251685 :RTO004: 4 321.394098 0.000000 350518.771194 350840.165292 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7238373 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8633926 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9066648 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190448 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437013 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7324134 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8641868 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9066454 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191341 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438270 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014518 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001516 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000855 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001512 :DIS : CHARGE DISTANCE ( 0.0014518 for atom 1 spin 1) 0.0004600 :BIG check (qbig,qrms,qtot) 0.484D-03 0.520D-03 0.460D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73394 DISTAN 0.0003010 :CHARG: CLM CHARGE TOTAL 6.14363 DISTAN 0.0004692 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Reduction 1.0847 Expected 0.2316 Next 0.2290 All 1.0923 :INFO : Bounds 0.874D-01 0.200D+00 0.437D+00 0.874D-01 :DIRM : MEMORY 8/8 RESCALE 4.108 RED 1.085 PRED 0.232 NEXT 0.229 :INFO : DMIXM and Projections 0.874D-01 0.229D+00 :DIRP : |BROYD|= 0.113D-02 |PRATT|= 0.406D-03 ANGLE= 74.1 DEGREES :DIRB : |BROYD|= 0.250D-02 |PRATT|= 0.177D-02 ANGLE= 43.5 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7322278 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8642346 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9066279 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191638 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438598 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556913 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.902 0.000 0.000 50.902 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.402 0.000 0.000 127.402 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.902 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.402 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.902000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.402000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE424:424. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51413E+00 :EFG001: EFG = 1.66073 *10**21 V / m**2 V20 TOT/SRF= 1.43824 -0.07385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83037 0.00000 0.00000 -0.83037 0.00000 0.00000 0.00000 -0.83037 0.00000 0.00000 -0.83037 0.00000 0.00000 0.00000 1.66073 0.00000 0.00000 1.66073 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33838E+00 :EFG002: EFG = -0.42161 *10**21 V / m**2 V20 TOT/SRF= -0.36513 -0.04977 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21081 0.00000 0.00000 0.21081 0.00000 0.00000 0.00000 0.21081 0.00000 0.00000 0.21081 0.00000 0.00000 0.00000 -0.42161 0.00000 0.00000 -0.42161 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66669E+00 :EFG003: EFG = 1.22596 *10**21 V / m**2 V20 TOT/SRF= 1.06171 -0.05364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61298 0.00000 0.00000 -0.61298 0.00000 0.00000 0.00000 -0.61298 0.00000 0.00000 -0.61298 0.00000 0.00000 0.00000 1.22596 0.00000 0.00000 1.22596 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10468E+00 :EFG004: EFG = 1.22872 *10**21 V / m**2 V20 TOT/SRF= 1.06410 0.00543 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61436 0.00000 0.00000 -0.61436 0.00000 0.00000 0.00000 -0.61436 0.00000 0.00000 -0.61436 0.00000 0.00000 0.00000 1.22872 0.00000 0.00000 1.22872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.145 0.000 0.000 452.145 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 913.145 0.000 0.000 913.145 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696296E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696296E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821448E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821448E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749384E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749384E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125585E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125585E-02 :DEN : DENSITY INTEGRALS = -15949.659448 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22563 -0.39779 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61704 0.22563 -0.84267 v5,v5c,v5x -1.21224 -0.39779 -0.81446 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35865 1.00395 -0.64530 v5,v5c,v5x 0.35865 1.00395 -0.64530 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3204005 -3.3204005 -3.3152973 -3.3152973 -3.3072053 :EIG00006: -3.3060592 -1.6909564 -1.6735157 -0.7673697 -0.6597307 :EIG00011: -0.5026551 -0.5026551 -0.4780152 -0.4676276 -0.4676276 :EIG00016: -0.3793980 -0.2206656 -0.1128696 0.2689019 0.3078688 :EIG00021: 0.3151749 0.3310414 0.3310414 0.3424716 0.3424716 :EIG00026: 0.3570549 0.3994924 0.4057311 0.4057311 0.4525950 :EIG00031: 0.4525950 0.5154375 0.5487382 0.5797521 0.5836395 :EIG00036: 0.5836395 0.6035170 0.7367763 0.7874932 0.7998609 :EIG00041: 0.7998609 0.8127161 0.8741596 0.8807377 0.8899027 :EIG00046: 0.8899027 0.8993790 0.8993790 0.9012357 0.9027316 :EIG00051: 0.9112239 0.9112239 0.9147573 0.9199821 0.9245974 :EIG00056: 0.9245974 0.9554913 0.9737011 1.0004195 1.0325535 :EIG00061: 1.0562037 1.0890316 1.1239766 1.1239766 1.1249338 :EIG00066: 1.1301423 1.1301423 1.2248619 1.2982364 1.2982364 :EIG00071: 1.3102682 1.3895423 1.4508646 1.4508646 1.4797531 :EIG00076: 1.5032567 1.5180491 1.5733112 1.6776909 1.6776909 :EIG00081: 1.7015973 1.7511108 1.7511108 1.9061642 1.9476946 :EIG00086: 1.9476946 1.9625753 1.9908987 1.9908987 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383381 0.448522 2.00000000 :BAN00029: 29 0.399516 0.453040 2.00000000 :BAN00030: 30 0.425042 0.461589 2.00000000 :BAN00031: 31 0.452595 0.476489 2.00000000 :BAN00032: 32 0.463123 0.521305 2.00000000 :BAN00033: 33 0.490593 0.548738 2.00000000 :BAN00034: 34 0.491461 0.584121 1.99892267 :BAN00035: 35 0.519601 0.584121 1.99807368 :BAN00036: 36 0.529048 0.598338 1.77945648 :BAN00037: 37 0.549778 0.707312 0.11968913 :BAN00038: 38 0.551132 0.738230 0.10385804 :BAN00039: 39 0.626118 0.788184 0.00000000 :BAN00040: 40 0.626547 0.799861 0.00000000 :BAN00041: 41 0.790931 0.877433 0.00000000 :BAN00042: 42 0.812716 0.878602 0.00000000 :BAN00043: 43 0.856930 0.884470 0.00000000 Energy to separate low and high energystates: 0.16433 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08261 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65714 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.865022 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3520 6.3782 6.1043 0.0247 2.0974 4.2807 0.0000 1.2379 1.2921 1.0919 2.4824 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1874 6.0594 -3.2729 0.0908 -0.1329 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4011 0.3188 0.4111 6.0135 0.5052 0.0196 0.4423 :VZZ001: EFG INSIDE SPHERE 1 = 1.822212 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907591 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6894 0.0982 0.0102 0.5638 1.1256 0.0000 0.0163 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1476 0.0179 -0.3338 0.0014 -1.4300 0.0004 -1.9278 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.4152 1.6715 0.4122 0.0968 0.4997 0.0097 0.5049 :VZZ002: EFG INSIDE SPHERE 2 = -0.349139 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419015 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3957 4.3117 0.3252 0.0161 0.3702 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302535 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446505 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1628 1.6675 3.3365 0.0000 0.0454 0.0480 0.0938 0.1939 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7155 -0.4824 0.0204 -0.5298 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2885 0.3483 0.3606 0.3467 0.1565 0.3759 :VZZ004: EFG INSIDE SPHERE 4 = 1.194275 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.412699964 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2090693012 = 26.1233016356 sum_i Sigma_oo(i)*n(i)/2= 81.6020824127 *n/2= 81.6595842551 :EORB -0.654213688922 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214684857 Ry :2S 001: 2S -59.142304306 Ry :2PP001: 2P* -50.844245892 Ry :2P 001: 2P -49.926845084 Ry :3S 001: 3S -5.807596826 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.366 0.000 0.000 -401.366 :1S 002: 1S -152.080122035 Ry :2S 002: 2S -11.709440181 Ry :2PP002: 2P* -8.114800571 Ry :2P 002: 2P -8.047485910 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507215239 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 785.801 0.000 0.000 -785.801 :1S 004: 1S -2844.631315357 Ry :2S 004: 2S -451.615491936 Ry :2PP004: 2P* -425.829796720 Ry :2P 004: 2P -395.464445095 Ry :3S 004: 3S -95.620379073 Ry :3PP004: 3P* -84.754417113 Ry :3P 004: 3P -78.835935404 Ry :3DD004: 3D* -59.814088361 Ry :3D 004: 3D -58.547930775 Ry :4S 004: 4S -18.326537251 Ry :4PP004: 4P* -14.329751033 Ry :4P 004: 4P -13.072016661 Ry :4DD004: 4D* -6.523683766 Ry :4D 004: 4D -6.305582119 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.207799 0.000000 14883.123403 14889.331201 :RTO002: 2 12.224582 0.000000 2355.949148 2368.173730 :RTO003: 3 15.204641 0.000000 304.047047 319.251688 :RTO004: 4 321.394193 0.000000 350518.775435 350840.169628 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7237005 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8634965 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9066599 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190151 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437005 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7322278 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8642346 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9066279 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191638 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438598 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011617 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001261 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001194 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001475 :DIS : CHARGE DISTANCE ( 0.0011617 for atom 1 spin 1) 0.0003887 :BIG check (qbig,qrms,qtot) 0.387D-03 0.419D-03 0.389D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73299 DISTAN 0.0002860 :CHARG: CLM CHARGE TOTAL 6.14363 DISTAN 0.0003849 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Reduction 0.8877 Expected 0.2290 Next 0.1955 All 0.8273 :INFO : Bounds 0.106D+00 0.200D+00 0.512D+00 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 3.968 RED 0.888 PRED 0.229 NEXT 0.195 :INFO : DMIXM and Projections 0.106D+00 0.195D+00 :DIRP : |BROYD|= 0.791D-03 |PRATT|= 0.450D-03 ANGLE= 44.2 DEGREES :DIRB : |BROYD|= 0.265D-02 |PRATT|= 0.176D-02 ANGLE= 38.6 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7324653 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8642512 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065715 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191431 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438015 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556912 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.779 0.000 0.000 50.779 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.344 0.000 0.000 127.344 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.779 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.344 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.779000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.344000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE425:425. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51416E+00 :EFG001: EFG = 1.66642 *10**21 V / m**2 V20 TOT/SRF= 1.44317 -0.07381 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83321 0.00000 0.00000 -0.83321 0.00000 0.00000 0.00000 -0.83321 0.00000 0.00000 -0.83321 0.00000 0.00000 0.00000 1.66642 0.00000 0.00000 1.66642 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33839E+00 :EFG002: EFG = -0.42641 *10**21 V / m**2 V20 TOT/SRF= -0.36928 -0.04980 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21320 0.00000 0.00000 0.21320 0.00000 0.00000 0.00000 0.21320 0.00000 0.00000 0.21320 0.00000 0.00000 0.00000 -0.42641 0.00000 0.00000 -0.42641 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66669E+00 :EFG003: EFG = 1.22563 *10**21 V / m**2 V20 TOT/SRF= 1.06142 -0.05365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61281 0.00000 0.00000 -0.61281 0.00000 0.00000 0.00000 -0.61281 0.00000 0.00000 -0.61281 0.00000 0.00000 0.00000 1.22563 0.00000 0.00000 1.22563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10467E+00 :EFG004: EFG = 1.22165 *10**21 V / m**2 V20 TOT/SRF= 1.05798 0.00542 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61082 0.00000 0.00000 -0.61082 0.00000 0.00000 0.00000 -0.61082 0.00000 0.00000 -0.61082 0.00000 0.00000 0.00000 1.22165 0.00000 0.00000 1.22165 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.095 0.000 0.000 452.095 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 913.242 0.000 0.000 913.242 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696912E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696912E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821122E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821122E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749309E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749309E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125583E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125583E-02 :DEN : DENSITY INTEGRALS = -15949.645881 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22561 -0.39779 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61706 0.22561 -0.84267 v5,v5c,v5x -1.21223 -0.39779 -0.81445 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35867 1.00397 -0.64530 v5,v5c,v5x 0.35867 1.00397 -0.64530 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3204277 -3.3204277 -3.3153247 -3.3153247 -3.3072306 :EIG00006: -3.3060846 -1.6909906 -1.6735507 -0.7673869 -0.6597458 :EIG00011: -0.5026820 -0.5026820 -0.4780406 -0.4676559 -0.4676559 :EIG00016: -0.3794184 -0.2206598 -0.1128656 0.2688982 0.3078709 :EIG00021: 0.3151618 0.3310284 0.3310284 0.3424690 0.3424690 :EIG00026: 0.3570505 0.3994841 0.4057318 0.4057318 0.4525791 :EIG00031: 0.4525791 0.5154239 0.5487232 0.5797414 0.5836316 :EIG00036: 0.5836316 0.6034953 0.7367722 0.7874744 0.7998500 :EIG00041: 0.7998500 0.8126875 0.8741497 0.8806827 0.8898466 :EIG00046: 0.8898466 0.8993255 0.8993255 0.9011790 0.9026875 :EIG00051: 0.9111655 0.9111655 0.9147492 0.9199292 0.9245374 :EIG00056: 0.9245374 0.9554746 0.9736541 1.0004003 1.0325194 :EIG00061: 1.0561839 1.0890250 1.1239712 1.1239712 1.1249279 :EIG00066: 1.1301297 1.1301297 1.2248598 1.2982247 1.2982247 :EIG00071: 1.3102567 1.3895380 1.4508618 1.4508618 1.4797483 :EIG00076: 1.5032605 1.5180538 1.5733052 1.6776900 1.6776900 :EIG00081: 1.7016022 1.7511029 1.7511029 1.9061593 1.9476937 :EIG00086: 1.9476937 1.9625765 1.9908963 1.9908963 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383369 0.448507 2.00000000 :BAN00029: 29 0.399508 0.453026 2.00000000 :BAN00030: 30 0.425028 0.461577 2.00000000 :BAN00031: 31 0.452579 0.476478 2.00000000 :BAN00032: 32 0.463114 0.521290 2.00000000 :BAN00033: 33 0.490582 0.548723 2.00000000 :BAN00034: 34 0.491449 0.584113 1.99892087 :BAN00035: 35 0.519589 0.584113 1.99806898 :BAN00036: 36 0.529037 0.598328 1.77948572 :BAN00037: 37 0.549771 0.707303 0.11967951 :BAN00038: 38 0.551124 0.738225 0.10384491 :BAN00039: 39 0.626100 0.788171 0.00000000 :BAN00040: 40 0.626528 0.799850 0.00000000 :BAN00041: 41 0.790918 0.877380 0.00000000 :BAN00042: 42 0.812687 0.878548 0.00000000 :BAN00043: 43 0.856890 0.884421 0.00000000 Energy to separate low and high energystates: 0.16433 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08260 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65713 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.865143 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3520 6.3782 6.1044 0.0247 2.0974 4.2807 0.0000 1.2379 1.2921 1.0919 2.4825 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1874 6.0594 -3.2730 0.0908 -0.1329 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4011 0.3188 0.4111 6.0137 0.5052 0.0196 0.4423 :VZZ001: EFG INSIDE SPHERE 1 = 1.822670 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907562 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6894 0.0981 0.0102 0.5638 1.1256 0.0000 0.0163 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1476 0.0179 -0.3338 0.0014 -1.4300 0.0004 -1.9279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.4152 1.6715 0.4122 0.0967 0.4997 0.0097 0.5049 :VZZ002: EFG INSIDE SPHERE 2 = -0.348629 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419019 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3957 4.3117 0.3252 0.0161 0.3702 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302513 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446551 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1628 1.6675 3.3365 0.0000 0.0454 0.0480 0.0938 0.1939 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7155 -0.4825 0.0204 -0.5299 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3562 0.2885 0.3484 0.3606 0.3467 0.1566 0.3759 :VZZ004: EFG INSIDE SPHERE 4 = 1.193990 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.413798043 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2090693012 = 26.1233016356 sum_i Sigma_oo(i)*n(i)/2= 81.6020824127 *n/2= 81.6595842551 :EORB -0.654213688922 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214814650 Ry :2S 001: 2S -59.142402229 Ry :2PP001: 2P* -50.844348529 Ry :2P 001: 2P -49.926947287 Ry :3S 001: 3S -5.807626816 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.380 0.000 0.000 -401.380 :1S 002: 1S -152.080165200 Ry :2S 002: 2S -11.709467437 Ry :2PP002: 2P* -8.114829089 Ry :2P 002: 2P -8.047514355 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507247477 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 785.876 0.000 0.000 -785.876 :1S 004: 1S -2844.631440889 Ry :2S 004: 2S -451.615613913 Ry :2PP004: 2P* -425.829919464 Ry :2P 004: 2P -395.464567565 Ry :3S 004: 3S -95.620491980 Ry :3PP004: 3P* -84.754530541 Ry :3P 004: 3P -78.836048143 Ry :3DD004: 3D* -59.814202672 Ry :3D 004: 3D -58.548044876 Ry :4S 004: 4S -18.326624275 Ry :4PP004: 4P* -14.329836541 Ry :4P 004: 4P -13.072100193 Ry :4DD004: 4D* -6.523763054 Ry :4D 004: 4D -6.305660727 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.207614 0.000000 14883.124880 14889.332494 :RTO002: 2 12.224658 0.000000 2355.949298 2368.173956 :RTO003: 3 15.204698 0.000000 304.047062 319.251760 :RTO004: 4 321.396593 0.000000 350518.778763 350840.175356 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7234141 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8636183 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9066309 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190192 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437471 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7324653 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8642512 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065715 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191431 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438015 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008958 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001114 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000956 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000847 :DIS : CHARGE DISTANCE ( 0.0008958 for atom 1 spin 1) 0.0002969 :BIG check (qbig,qrms,qtot) 0.299D-03 0.322D-03 0.297D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73327 DISTAN 0.0002507 :CHARG: CLM CHARGE TOTAL 6.14363 DISTAN 0.0002967 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Reduction 0.8253 Expected 0.1955 Next 0.2832 All 0.7782 :INFO : Bounds 0.136D+00 0.200D+00 0.353D+00 0.136D+00 :DIRM : MEMORY 8/8 RESCALE 4.011 RED 0.825 PRED 0.195 NEXT 0.283 :INFO : DMIXM and Projections 0.136D+00 0.283D+00 :DIRP : |BROYD|= 0.236D-02 |PRATT|= 0.513D-03 ANGLE= 41.1 DEGREES :DIRB : |BROYD|= 0.776D-02 |PRATT|= 0.177D-02 ANGLE= 40.6 DEGREES MSEC1 MIXING SCHEME WITH 0.136 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7329049 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8642374 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064751 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190828 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437522 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556942 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.715 0.000 0.000 50.715 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.366 0.000 0.000 127.366 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.715 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.366 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.715000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.366000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE426:426. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51427E+00 :EFG001: EFG = 1.68099 *10**21 V / m**2 V20 TOT/SRF= 1.45578 -0.07357 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84049 0.00000 0.00000 -0.84049 0.00000 0.00000 0.00000 -0.84049 0.00000 0.00000 -0.84049 0.00000 0.00000 0.00000 1.68099 0.00000 0.00000 1.68099 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33844E+00 :EFG002: EFG = -0.44045 *10**21 V / m**2 V20 TOT/SRF= -0.38144 -0.04990 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22022 0.00000 0.00000 0.22022 0.00000 0.00000 0.00000 0.22022 0.00000 0.00000 0.22022 0.00000 0.00000 0.00000 -0.44045 0.00000 0.00000 -0.44045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66666E+00 :EFG003: EFG = 1.22408 *10**21 V / m**2 V20 TOT/SRF= 1.06008 -0.05366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61204 0.00000 0.00000 -0.61204 0.00000 0.00000 0.00000 -0.61204 0.00000 0.00000 -0.61204 0.00000 0.00000 0.00000 1.22408 0.00000 0.00000 1.22408 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10465E+00 :EFG004: EFG = 1.20233 *10**21 V / m**2 V20 TOT/SRF= 1.04125 0.00537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60117 0.00000 0.00000 -0.60117 0.00000 0.00000 0.00000 -0.60117 0.00000 0.00000 -0.60117 0.00000 0.00000 0.00000 1.20233 0.00000 0.00000 1.20233 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 451.090 0.000 0.000 451.090 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 914.910 0.000 0.000 914.910 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4699104E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4699104E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819855E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819855E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749009E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749009E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125432E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125432E-02 :DEN : DENSITY INTEGRALS = -15949.632383 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22555 -0.39774 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61712 0.22555 -0.84268 v5,v5c,v5x -1.21216 -0.39774 -0.81441 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35869 1.00401 -0.64532 v5,v5c,v5x 0.35869 1.00401 -0.64532 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3204785 -3.3204785 -3.3153763 -3.3153763 -3.3072939 :EIG00006: -3.3061481 -1.6910332 -1.6735929 -0.7674345 -0.6598051 :EIG00011: -0.5027239 -0.5027239 -0.4780693 -0.4676976 -0.4676976 :EIG00016: -0.3794481 -0.2206093 -0.1128287 0.2688908 0.3078841 :EIG00021: 0.3151115 0.3309876 0.3309876 0.3424769 0.3424769 :EIG00026: 0.3570448 0.3994900 0.4057552 0.4057552 0.4525252 :EIG00031: 0.4525252 0.5153873 0.5487079 0.5797092 0.5836263 :EIG00036: 0.5836263 0.6034621 0.7367702 0.7874456 0.7998336 :EIG00041: 0.7998336 0.8126526 0.8741553 0.8806232 0.8897877 :EIG00046: 0.8897877 0.8992762 0.8992762 0.9011221 0.9026464 :EIG00051: 0.9111120 0.9111120 0.9147590 0.9198761 0.9244754 :EIG00056: 0.9244754 0.9554420 0.9736121 1.0003705 1.0324835 :EIG00061: 1.0561491 1.0890228 1.1239748 1.1239748 1.1249120 :EIG00066: 1.1301225 1.1301225 1.2248596 1.2982080 1.2982080 :EIG00071: 1.3102335 1.3895480 1.4508742 1.4508742 1.4797619 :EIG00076: 1.5032924 1.5180743 1.5732949 1.6777030 1.6777030 :EIG00081: 1.7016461 1.7510861 1.7510861 1.9061539 1.9476937 :EIG00086: 1.9476937 1.9625885 1.9909100 1.9909100 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383335 0.448459 2.00000000 :BAN00029: 29 0.399514 0.452979 2.00000000 :BAN00030: 30 0.424985 0.461546 2.00000000 :BAN00031: 31 0.452525 0.476470 2.00000000 :BAN00032: 32 0.463098 0.521252 2.00000000 :BAN00033: 33 0.490565 0.548708 2.00000000 :BAN00034: 34 0.491433 0.584108 1.99889737 :BAN00035: 35 0.519574 0.584108 1.99801531 :BAN00036: 36 0.529015 0.598298 1.77971563 :BAN00037: 37 0.549767 0.707287 0.11960498 :BAN00038: 38 0.551117 0.738223 0.10376672 :BAN00039: 39 0.626070 0.788150 0.00000000 :BAN00040: 40 0.626499 0.799834 0.00000000 :BAN00041: 41 0.790899 0.877324 0.00000000 :BAN00042: 42 0.812653 0.878490 0.00000000 :BAN00043: 43 0.856846 0.884369 0.00000000 Energy to separate low and high energystates: 0.16438 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08258 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65711 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.865463 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3520 6.3781 6.1048 0.0247 2.0974 4.2807 0.0000 1.2381 1.2922 1.0920 2.4826 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1873 6.0594 -3.2730 0.0908 -0.1328 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4011 0.3187 0.4111 6.0141 0.5052 0.0196 0.4423 :VZZ001: EFG INSIDE SPHERE 1 = 1.820093 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907448 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6893 0.0981 0.0102 0.5637 1.1255 0.0000 0.0163 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1476 0.0179 -0.3339 0.0014 -1.4300 0.0004 -1.9281 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.4152 1.6714 0.4122 0.0967 0.4997 0.0097 0.5048 :VZZ002: EFG INSIDE SPHERE 2 = -0.347843 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419103 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4932 0.0472 0.0133 1.4799 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6224 0.0092 -0.6560 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3957 4.3117 0.3252 0.0161 0.3701 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.302562 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446559 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1628 1.6675 3.3365 0.0000 0.0454 0.0480 0.0938 0.1939 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7155 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3562 0.2885 0.3483 0.3606 0.3467 0.1566 0.3759 :VZZ004: EFG INSIDE SPHERE 4 = 1.192325 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.415632197 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2090693012 = 26.1233016356 sum_i Sigma_oo(i)*n(i)/2= 81.6020824127 *n/2= 81.6595842551 :EORB -0.654213688922 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215033522 Ry :2S 001: 2S -59.142591156 Ry :2PP001: 2P* -50.844542730 Ry :2P 001: 2P -49.927140985 Ry :3S 001: 3S -5.807690891 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.760 0.000 0.000 -400.760 :1S 002: 1S -152.080227879 Ry :2S 002: 2S -11.709492280 Ry :2PP002: 2P* -8.114856880 Ry :2P 002: 2P -8.047541982 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507333973 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 787.393 0.000 0.000 -787.393 :1S 004: 1S -2844.631496504 Ry :2S 004: 2S -451.615677333 Ry :2PP004: 2P* -425.829981196 Ry :2P 004: 2P -395.464629893 Ry :3S 004: 3S -95.620568228 Ry :3PP004: 3P* -84.754606214 Ry :3P 004: 3P -78.836124268 Ry :3DD004: 3D* -59.814277327 Ry :3D 004: 3D -58.548119722 Ry :4S 004: 4S -18.326698527 Ry :4PP004: 4P* -14.329909935 Ry :4P 004: 4P -13.072172677 Ry :4DD004: 4D* -6.523833107 Ry :4D 004: 4D -6.305730439 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.207175 0.000000 14883.127611 14889.334787 :RTO002: 2 12.224669 0.000000 2355.949658 2368.174326 :RTO003: 3 15.204859 0.000000 304.047072 319.251931 :RTO004: 4 321.398012 0.000000 350518.778338 350840.176350 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7228207 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8639377 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065174 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191028 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437545 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7329049 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8642374 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064751 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190828 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437522 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002452 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000445 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000481 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000671 :DIS : CHARGE DISTANCE ( 0.0002452 for atom 1 spin 1) 0.0001012 :BIG check (qbig,qrms,qtot) 0.817D-04 0.928D-04 0.101D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73425 DISTAN 0.0001484 :CHARG: CLM CHARGE TOTAL 6.14364 DISTAN 0.0000775 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Reduction 0.4575 Expected 0.2832 Next 0.6785 All 0.2971 :INFO : Bounds 0.272D+00 0.200D+00 0.147D+00 0.147D+00 :DIRM : MEMORY 8/8 RESCALE 3.658 RED 0.458 PRED 0.283 NEXT 0.678 :INFO : DMIXM and Projections 0.147D+00 0.678D+00 :DIRP : |BROYD|= 0.669D-03 |PRATT|= 0.300D-03 ANGLE= 18.1 DEGREES :DIRB : |BROYD|= 0.129D-02 |PRATT|= 0.565D-03 ANGLE= 40.1 DEGREES MSEC1 MIXING SCHEME WITH 0.147 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7330910 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8641700 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064661 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190813 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437371 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.557022 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.330 0.000 0.000 50.330 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.517 0.000 0.000 127.517 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.330 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.517 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.330000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.517000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE427:427. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51429E+00 :EFG001: EFG = 1.68369 *10**21 V / m**2 V20 TOT/SRF= 1.45812 -0.07343 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84185 0.00000 0.00000 -0.84185 0.00000 0.00000 0.00000 -0.84185 0.00000 0.00000 -0.84185 0.00000 0.00000 0.00000 1.68369 0.00000 0.00000 1.68369 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33845E+00 :EFG002: EFG = -0.44043 *10**21 V / m**2 V20 TOT/SRF= -0.38143 -0.04990 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22022 0.00000 0.00000 0.22022 0.00000 0.00000 0.00000 0.22022 0.00000 0.00000 0.22022 0.00000 0.00000 0.00000 -0.44043 0.00000 0.00000 -0.44043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66666E+00 :EFG003: EFG = 1.22428 *10**21 V / m**2 V20 TOT/SRF= 1.06026 -0.05365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61214 0.00000 0.00000 -0.61214 0.00000 0.00000 0.00000 -0.61214 0.00000 0.00000 -0.61214 0.00000 0.00000 0.00000 1.22428 0.00000 0.00000 1.22428 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10465E+00 :EFG004: EFG = 1.20274 *10**21 V / m**2 V20 TOT/SRF= 1.04161 0.00535 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60137 0.00000 0.00000 -0.60137 0.00000 0.00000 0.00000 -0.60137 0.00000 0.00000 -0.60137 0.00000 0.00000 0.00000 1.20274 0.00000 0.00000 1.20274 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.159 0.000 0.000 450.159 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 914.092 0.000 0.000 914.092 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4700897E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4700897E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819982E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819982E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748969E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748969E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125350E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125350E-02 :DEN : DENSITY INTEGRALS = -15949.631631 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22555 -0.39771 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61713 0.22555 -0.84268 v5,v5c,v5x -1.21212 -0.39771 -0.81442 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35870 1.00403 -0.64533 v5,v5c,v5x 0.35870 1.00403 -0.64533 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3205046 -3.3205046 -3.3154026 -3.3154026 -3.3073267 :EIG00006: -3.3061809 -1.6910356 -1.6735955 -0.7674338 -0.6598034 :EIG00011: -0.5027268 -0.5027268 -0.4780687 -0.4677009 -0.4677009 :EIG00016: -0.3794451 -0.2205902 -0.1128187 0.2688929 0.3078824 :EIG00021: 0.3151102 0.3309896 0.3309896 0.3424727 0.3424727 :EIG00026: 0.3570478 0.3994875 0.4057611 0.4057611 0.4525262 :EIG00031: 0.4525262 0.5153649 0.5486928 0.5796879 0.5836161 :EIG00036: 0.5836161 0.6034441 0.7367687 0.7874376 0.7998219 :EIG00041: 0.7998219 0.8126472 0.8741560 0.8806216 0.8897848 :EIG00046: 0.8897848 0.8992745 0.8992745 0.9011186 0.9026442 :EIG00051: 0.9111104 0.9111104 0.9147687 0.9198730 0.9244728 :EIG00056: 0.9244728 0.9554369 0.9736118 1.0003679 1.0324807 :EIG00061: 1.0561453 1.0890254 1.1239799 1.1239799 1.1249068 :EIG00066: 1.1301292 1.1301292 1.2248642 1.2982084 1.2982084 :EIG00071: 1.3102319 1.3895545 1.4508802 1.4508802 1.4797658 :EIG00076: 1.5033018 1.5180755 1.5732965 1.6777084 1.6777084 :EIG00081: 1.7016659 1.7510865 1.7510865 1.9061494 1.9476943 :EIG00086: 1.9476943 1.9625967 1.9909167 1.9909167 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383336 0.448457 2.00000000 :BAN00029: 29 0.399511 0.452980 2.00000000 :BAN00030: 30 0.424984 0.461538 2.00000000 :BAN00031: 31 0.452526 0.476460 2.00000000 :BAN00032: 32 0.463086 0.521229 2.00000000 :BAN00033: 33 0.490550 0.548693 2.00000000 :BAN00034: 34 0.491420 0.584099 1.99888741 :BAN00035: 35 0.519559 0.584099 1.99799282 :BAN00036: 36 0.528997 0.598279 1.77982542 :BAN00037: 37 0.549759 0.707276 0.11956751 :BAN00038: 38 0.551107 0.738221 0.10372684 :BAN00039: 39 0.626053 0.788140 0.00000000 :BAN00040: 40 0.626483 0.799822 0.00000000 :BAN00041: 41 0.790887 0.877322 0.00000000 :BAN00042: 42 0.812647 0.878488 0.00000000 :BAN00043: 43 0.856842 0.884365 0.00000000 Energy to separate low and high energystates: 0.16439 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08256 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65637 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.862891 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3522 6.3780 6.1023 0.0247 2.0972 4.2807 0.0000 1.2453 1.2909 1.0858 2.4803 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1873 6.0594 -3.2730 0.0907 -0.1328 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4007 0.3186 0.4110 6.0115 0.5051 0.0196 0.4422 :VZZ001: EFG INSIDE SPHERE 1 = 1.464253 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907807 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6893 0.0983 0.0102 0.5641 1.1252 0.0000 0.0165 0.0236 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1475 0.0179 -0.3340 0.0014 -1.4299 0.0004 -1.9281 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.4143 1.6714 0.4121 0.0969 0.4994 0.0097 0.5051 :VZZ002: EFG INSIDE SPHERE 2 = -0.381909 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419187 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4932 0.0472 0.0133 1.4800 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6224 0.0092 -0.6560 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3118 0.3252 0.0162 0.3701 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.296567 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446699 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3811 0.1629 1.6675 3.3365 0.0000 0.0455 0.0480 0.0938 0.1938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7155 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2884 0.3483 0.3607 0.3465 0.1567 0.3757 :VZZ004: EFG INSIDE SPHERE 4 = 1.154133 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.419332022 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.306456226 = 26.1357761521 sum_i Sigma_oo(i)*n(i)/2= 81.6799666246 *n/2= 81.6987642567 :EORB -0.645657428278 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215115519 Ry :2S 001: 2S -59.142661396 Ry :2PP001: 2P* -50.844614985 Ry :2P 001: 2P -49.927213053 Ry :3S 001: 3S -5.807721827 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.952 0.000 0.000 -399.952 :1S 002: 1S -152.080215751 Ry :2S 002: 2S -11.709485882 Ry :2PP002: 2P* -8.114849965 Ry :2P 002: 2P -8.047535084 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507328905 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 786.678 0.000 0.000 -786.678 :1S 004: 1S -2844.631462086 Ry :2S 004: 2S -451.615650550 Ry :2PP004: 2P* -425.829952768 Ry :2P 004: 2P -395.464602046 Ry :3S 004: 3S -95.620555576 Ry :3PP004: 3P* -84.754592865 Ry :3P 004: 3P -78.836111618 Ry :3DD004: 3D* -59.814262775 Ry :3D 004: 3D -58.548105420 Ry :4S 004: 4S -18.326698232 Ry :4PP004: 4P* -14.329909807 Ry :4P 004: 4P -13.072172922 Ry :4DD004: 4D* -6.523833772 Ry :4D 004: 4D -6.305731208 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.210804 0.000000 14883.128520 14889.339323 :RTO002: 2 12.226874 0.000000 2355.949634 2368.176508 :RTO003: 3 15.204920 0.000000 304.047067 319.251987 :RTO004: 4 321.399719 0.000000 350518.776291 350840.176009 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7267974 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8613664 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9068760 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191873 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438944 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7330910 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8641700 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064661 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190813 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437371 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031789 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003927 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000973 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001116 :DIS : CHARGE DISTANCE ( 0.0031789 for atom 1 spin 1) 0.0009451 :BIG check (qbig,qrms,qtot) 0.106D-02 0.113D-02 0.945D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73457 DISTAN 0.0005421 :CHARG: CLM CHARGE TOTAL 6.14364 DISTAN 0.0010067 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 32 :INFO : Reduction 9.5449 Expected 0.6785 Next 0.0741 All 11.1422 :INFO : Bounds 0.737D-01 0.200D+00 0.135D+01 0.737D-01 :DIRM : MEMORY 8/8 RESCALE 3.702 RED 9.545 PRED 0.678 NEXT 0.074 :INFO : DMIXM and Projections 0.737D-01 0.741D-01 :DIRP : |BROYD|= 0.490D-03 |PRATT|= 0.555D-03 ANGLE= 44.2 DEGREES :DIRB : |BROYD|= 0.875D-03 |PRATT|= 0.316D-02 ANGLE= 85.1 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7329434 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8642193 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064781 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190828 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437481 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551775 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.207 0.000 0.000 50.207 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.414 0.000 0.000 127.414 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.207 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.414 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.207000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.414000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE428:428. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51429E+00 :EFG001: EFG = 1.68374 *10**21 V / m**2 V20 TOT/SRF= 1.45816 -0.07350 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84187 0.00000 0.00000 -0.84187 0.00000 0.00000 0.00000 -0.84187 0.00000 0.00000 -0.84187 0.00000 0.00000 0.00000 1.68374 0.00000 0.00000 1.68374 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33845E+00 :EFG002: EFG = -0.44161 *10**21 V / m**2 V20 TOT/SRF= -0.38244 -0.04990 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22080 0.00000 0.00000 0.22080 0.00000 0.00000 0.00000 0.22080 0.00000 0.00000 0.22080 0.00000 0.00000 0.00000 -0.44161 0.00000 0.00000 -0.44161 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66665E+00 :EFG003: EFG = 1.22408 *10**21 V / m**2 V20 TOT/SRF= 1.06009 -0.05366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61204 0.00000 0.00000 -0.61204 0.00000 0.00000 0.00000 -0.61204 0.00000 0.00000 -0.61204 0.00000 0.00000 0.00000 1.22408 0.00000 0.00000 1.22408 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10465E+00 :EFG004: EFG = 1.20052 *10**21 V / m**2 V20 TOT/SRF= 1.03968 0.00536 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60026 0.00000 0.00000 -0.60026 0.00000 0.00000 0.00000 -0.60026 0.00000 0.00000 -0.60026 0.00000 0.00000 0.00000 1.20052 0.00000 0.00000 1.20052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.672 0.000 0.000 450.672 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 914.934 0.000 0.000 914.934 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4699851E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4699851E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819686E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819686E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748973E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748973E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125415E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125415E-02 :DEN : DENSITY INTEGRALS = -15949.630901 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22555 -0.39772 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61713 0.22555 -0.84268 v5,v5c,v5x -1.21214 -0.39772 -0.81441 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35870 1.00402 -0.64532 v5,v5c,v5x 0.35870 1.00402 -0.64532 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3204890 -3.3204890 -3.3153869 -3.3153869 -3.3073081 :EIG00006: -3.3061623 -1.6910401 -1.6735998 -0.7674393 -0.6598099 :EIG00011: -0.5027311 -0.5027311 -0.4780741 -0.4677049 -0.4677049 :EIG00016: -0.3794511 -0.2205957 -0.1128184 0.2688909 0.3078863 :EIG00021: 0.3151056 0.3309839 0.3309839 0.3424786 0.3424786 :EIG00026: 0.3570456 0.3994921 0.4057619 0.4057619 0.4525204 :EIG00031: 0.4525204 0.5153785 0.5487039 0.5797007 0.5836242 :EIG00036: 0.5836242 0.6034559 0.7367697 0.7874398 0.7998308 :EIG00041: 0.7998308 0.8126467 0.8741576 0.8806152 0.8897795 :EIG00046: 0.8897795 0.8992697 0.8992697 0.9011142 0.9026410 :EIG00051: 0.9111051 0.9111051 0.9147624 0.9198690 0.9244672 :EIG00056: 0.9244672 0.9554349 0.9736073 1.0003654 1.0324788 :EIG00061: 1.0561422 1.0890229 1.1239766 1.1239766 1.1249087 :EIG00066: 1.1301231 1.1301231 1.2248603 1.2982068 1.2982068 :EIG00071: 1.3102305 1.3895507 1.4508772 1.4508772 1.4797666 :EIG00076: 1.5033002 1.5180774 1.5732923 1.6777051 1.6777051 :EIG00081: 1.7016569 1.7510842 1.7510842 1.9061515 1.9476938 :EIG00086: 1.9476938 1.9625909 1.9909129 1.9909129 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383332 0.448454 2.00000000 :BAN00029: 29 0.399516 0.452975 2.00000000 :BAN00030: 30 0.424981 0.461541 2.00000000 :BAN00031: 31 0.452520 0.476468 2.00000000 :BAN00032: 32 0.463095 0.521243 2.00000000 :BAN00033: 33 0.490560 0.548704 2.00000000 :BAN00034: 34 0.491429 0.584106 1.99889173 :BAN00035: 35 0.519570 0.584106 1.99800252 :BAN00036: 36 0.529009 0.598291 1.77977141 :BAN00037: 37 0.549766 0.707283 0.11958685 :BAN00038: 38 0.551114 0.738223 0.10374749 :BAN00039: 39 0.626064 0.788147 0.00000000 :BAN00040: 40 0.626493 0.799831 0.00000000 :BAN00041: 41 0.790895 0.877316 0.00000000 :BAN00042: 42 0.812647 0.878482 0.00000000 :BAN00043: 43 0.856840 0.884362 0.00000000 Energy to separate low and high energystates: 0.16439 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08257 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65638 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.862797 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3522 6.3780 6.1022 0.0247 2.0972 4.2808 0.0000 1.2453 1.2909 1.0858 2.4802 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1873 6.0594 -3.2730 0.0908 -0.1328 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4007 0.3186 0.4110 6.0114 0.5051 0.0196 0.4423 :VZZ001: EFG INSIDE SPHERE 1 = 1.464921 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907818 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6893 0.0983 0.0102 0.5641 1.1252 0.0000 0.0165 0.0236 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1475 0.0179 -0.3339 0.0014 -1.4299 0.0004 -1.9282 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.4143 1.6714 0.4121 0.0969 0.4994 0.0097 0.5051 :VZZ002: EFG INSIDE SPHERE 2 = -0.381735 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419197 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4933 0.0472 0.0133 1.4800 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6224 0.0092 -0.6560 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3118 0.3252 0.0162 0.3701 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.296551 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446711 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3811 0.1629 1.6675 3.3365 0.0000 0.0455 0.0480 0.0938 0.1938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7155 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2884 0.3483 0.3607 0.3465 0.1567 0.3757 :VZZ004: EFG INSIDE SPHERE 4 = 1.155076 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.419158563 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.306456226 = 26.1357761521 sum_i Sigma_oo(i)*n(i)/2= 81.6799666246 *n/2= 81.6987642567 :EORB -0.645657428278 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215079249 Ry :2S 001: 2S -59.142629269 Ry :2PP001: 2P* -50.844582115 Ry :2P 001: 2P -49.927180251 Ry :3S 001: 3S -5.807704220 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.416 0.000 0.000 -400.416 :1S 002: 1S -152.080213324 Ry :2S 002: 2S -11.709479942 Ry :2PP002: 2P* -8.114844331 Ry :2P 002: 2P -8.047529442 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507334785 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 787.413 0.000 0.000 -787.413 :1S 004: 1S -2844.631500401 Ry :2S 004: 2S -451.615682340 Ry :2PP004: 2P* -425.829985960 Ry :2P 004: 2P -395.464634742 Ry :3S 004: 3S -95.620575274 Ry :3PP004: 3P* -84.754613162 Ry :3P 004: 3P -78.836131309 Ry :3DD004: 3D* -59.814284103 Ry :3D 004: 3D -58.548126532 Ry :4S 004: 4S -18.326706748 Ry :4PP004: 4P* -14.329918131 Ry :4P 004: 4P -13.072180866 Ry :4DD004: 4D* -6.523841219 Ry :4D 004: 4D -6.305738545 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.210824 0.000000 14883.128153 14889.338977 :RTO002: 2 12.226838 0.000000 2355.949643 2368.176482 :RTO003: 3 15.204923 0.000000 304.047067 319.251990 :RTO004: 4 321.399711 0.000000 350518.778107 350840.177818 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7269185 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8612717 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9068876 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191972 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4439071 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7329434 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8642193 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064781 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190828 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437481 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032895 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003959 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001037 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001175 :DIS : CHARGE DISTANCE ( 0.0032895 for atom 1 spin 1) 0.0009766 :BIG check (qbig,qrms,qtot) 0.110D-02 0.117D-02 0.977D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73432 DISTAN 0.0005137 :CHARG: CLM CHARGE TOTAL 6.14364 DISTAN 0.0010282 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 33 :INFO : Reduction 0.9852 Expected 0.0741 Next 0.0399 All 1.0191 :INFO : Bounds 0.723D-01 0.200D+00 0.251D+01 0.723D-01 :DIRM : MEMORY 8/8 RESCALE 3.748 RED 0.985 PRED 0.074 NEXT 0.040 :INFO : DMIXM and Projections 0.723D-01 0.399D-01 :DIRP : |BROYD|= 0.946D-03 |PRATT|= 0.523D-03 ANGLE= 128.3 DEGREES :DIRB : |BROYD|= 0.176D-02 |PRATT|= 0.316D-02 ANGLE= 94.0 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7332079 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8641359 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064498 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190776 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437327 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551750 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.256 0.000 0.000 50.256 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.521 0.000 0.000 127.521 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.256 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.521 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.256000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.521000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE429:429. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51429E+00 :EFG001: EFG = 1.68289 *10**21 V / m**2 V20 TOT/SRF= 1.45743 -0.07340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84145 0.00000 0.00000 -0.84145 0.00000 0.00000 0.00000 -0.84145 0.00000 0.00000 -0.84145 0.00000 0.00000 0.00000 1.68289 0.00000 0.00000 1.68289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33844E+00 :EFG002: EFG = -0.43841 *10**21 V / m**2 V20 TOT/SRF= -0.37967 -0.04989 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21920 0.00000 0.00000 0.21920 0.00000 0.00000 0.00000 0.21920 0.00000 0.00000 0.21920 0.00000 0.00000 0.00000 -0.43841 0.00000 0.00000 -0.43841 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66667E+00 :EFG003: EFG = 1.22459 *10**21 V / m**2 V20 TOT/SRF= 1.06053 -0.05363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61230 0.00000 0.00000 -0.61230 0.00000 0.00000 0.00000 -0.61230 0.00000 0.00000 -0.61230 0.00000 0.00000 0.00000 1.22459 0.00000 0.00000 1.22459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10466E+00 :EFG004: EFG = 1.20510 *10**21 V / m**2 V20 TOT/SRF= 1.04365 0.00535 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60255 0.00000 0.00000 -0.60255 0.00000 0.00000 0.00000 -0.60255 0.00000 0.00000 -0.60255 0.00000 0.00000 0.00000 1.20510 0.00000 0.00000 1.20510 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.833 0.000 0.000 449.833 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 913.303 0.000 0.000 913.303 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4701637E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4701637E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820406E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820406E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748940E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748940E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125282E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125282E-02 :DEN : DENSITY INTEGRALS = -15949.634903 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22556 -0.39770 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61712 0.22556 -0.84268 v5,v5c,v5x -1.21212 -0.39770 -0.81442 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35871 1.00404 -0.64533 v5,v5c,v5x 0.35871 1.00404 -0.64533 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3205053 -3.3205053 -3.3154033 -3.3154033 -3.3073254 :EIG00006: -3.3061796 -1.6910224 -1.6735825 -0.7674228 -0.6597917 :EIG00011: -0.5027141 -0.5027141 -0.4780568 -0.4676884 -0.4676884 :EIG00016: -0.3794346 -0.2205930 -0.1128258 0.2688965 0.3078784 :EIG00021: 0.3151204 0.3309996 0.3309996 0.3424693 0.3424693 :EIG00026: 0.3570515 0.3994866 0.4057581 0.4057581 0.4525375 :EIG00031: 0.4525375 0.5153638 0.5486907 0.5796851 0.5836150 :EIG00036: 0.5836150 0.6034432 0.7367686 0.7874429 0.7998185 :EIG00041: 0.7998185 0.8126549 0.8741567 0.8806390 0.8898015 :EIG00046: 0.8898015 0.8992892 0.8992892 0.9011339 0.9026553 :EIG00051: 0.9111262 0.9111262 0.9147746 0.9198870 0.9244901 :EIG00056: 0.9244901 0.9554460 0.9736251 1.0003761 1.0324897 :EIG00061: 1.0561559 1.0890304 1.1239832 1.1239832 1.1249081 :EIG00066: 1.1301373 1.1301373 1.2248692 1.2982124 1.2982124 :EIG00071: 1.3102376 1.3895578 1.4508823 1.4508823 1.4797639 :EIG00076: 1.5032986 1.5180715 1.5733030 1.6777120 1.6777120 :EIG00081: 1.7016686 1.7510916 1.7510916 1.9061508 1.9476955 :EIG00086: 1.9476955 1.9626018 1.9909200 1.9909200 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383344 0.448466 2.00000000 :BAN00029: 29 0.399510 0.452990 2.00000000 :BAN00030: 30 0.424993 0.461542 2.00000000 :BAN00031: 31 0.452538 0.476459 2.00000000 :BAN00032: 32 0.463085 0.521228 2.00000000 :BAN00033: 33 0.490550 0.548691 2.00000000 :BAN00034: 34 0.491419 0.584098 1.99888527 :BAN00035: 35 0.519557 0.584098 1.99798822 :BAN00036: 36 0.528995 0.598276 1.77984860 :BAN00037: 37 0.549757 0.707273 0.11956381 :BAN00038: 38 0.551105 0.738221 0.10372449 :BAN00039: 39 0.626053 0.788139 0.00000000 :BAN00040: 40 0.626482 0.799818 0.00000000 :BAN00041: 41 0.790884 0.877338 0.00000000 :BAN00042: 42 0.812655 0.878504 0.00000000 :BAN00043: 43 0.856853 0.884378 0.00000000 Energy to separate low and high energystates: 0.16439 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08256 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65637 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.862882 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3522 6.3780 6.1023 0.0247 2.0972 4.2807 0.0000 1.2453 1.2909 1.0858 2.4803 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1873 6.0594 -3.2730 0.0907 -0.1328 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4007 0.3186 0.4110 6.0115 0.5051 0.0196 0.4423 :VZZ001: EFG INSIDE SPHERE 1 = 1.464989 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907839 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6893 0.0983 0.0102 0.5641 1.1252 0.0000 0.0165 0.0236 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1475 0.0179 -0.3340 0.0014 -1.4299 0.0004 -1.9281 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.4143 1.6714 0.4121 0.0969 0.4994 0.0097 0.5051 :VZZ002: EFG INSIDE SPHERE 2 = -0.382229 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419183 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4932 0.0472 0.0133 1.4800 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3118 0.3252 0.0162 0.3701 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.296581 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446681 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3811 0.1629 1.6675 3.3365 0.0000 0.0455 0.0480 0.0938 0.1938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7155 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2884 0.3483 0.3607 0.3465 0.1567 0.3757 :VZZ004: EFG INSIDE SPHERE 4 = 1.153447 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.419041456 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.306456226 = 26.1357761521 sum_i Sigma_oo(i)*n(i)/2= 81.6799666246 *n/2= 81.6987642567 :EORB -0.645657428278 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215106638 Ry :2S 001: 2S -59.142653132 Ry :2PP001: 2P* -50.844606526 Ry :2P 001: 2P -49.927204614 Ry :3S 001: 3S -5.807721329 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.622 0.000 0.000 -399.622 :1S 002: 1S -152.080229932 Ry :2S 002: 2S -11.709501246 Ry :2PP002: 2P* -8.114865220 Ry :2P 002: 2P -8.047550339 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507318204 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 785.997 0.000 0.000 -785.997 :1S 004: 1S -2844.631407085 Ry :2S 004: 2S -451.615602362 Ry :2PP004: 2P* -425.829903122 Ry :2P 004: 2P -395.464552918 Ry :3S 004: 3S -95.620520143 Ry :3PP004: 3P* -84.754556793 Ry :3P 004: 3P -78.836076206 Ry :3DD004: 3D* -59.814225608 Ry :3D 004: 3D -58.548068486 Ry :4S 004: 4S -18.326676145 Ry :4PP004: 4P* -14.329888040 Ry :4P 004: 4P -13.072151702 Ry :4DD004: 4D* -6.523813419 Ry :4D 004: 4D -6.305711023 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.210820 0.000000 14883.128393 14889.339212 :RTO002: 2 12.226962 0.000000 2355.949638 2368.176600 :RTO003: 3 15.204923 0.000000 304.047067 319.251990 :RTO004: 4 321.399458 0.000000 350518.774195 350840.173653 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7267938 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8613573 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9069086 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191831 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438769 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7332079 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8641359 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064498 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190776 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437327 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032122 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004362 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000962 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001031 :DIS : CHARGE DISTANCE ( 0.0032122 for atom 1 spin 1) 0.0009619 :BIG check (qbig,qrms,qtot) 0.107D-02 0.115D-02 0.962D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73482 DISTAN 0.0005649 :CHARG: CLM CHARGE TOTAL 6.14364 DISTAN 0.0010109 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 34 :INFO : Reduction 1.0431 Expected 0.0399 Next 0.0386 All 0.9866 :INFO : Bounds 0.733D-01 0.200D+00 0.259D+01 0.733D-01 :DIRM : MEMORY 8/8 RESCALE 3.781 RED 1.043 PRED 0.040 NEXT 0.039 :INFO : DMIXM and Projections 0.733D-01 0.386D-01 :DIRP : |BROYD|= 0.145D-03 |PRATT|= 0.588D-03 ANGLE= 126.6 DEGREES :DIRB : |BROYD|= 0.275D-03 |PRATT|= 0.316D-02 ANGLE= 87.2 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7332681 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8641278 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064362 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190737 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437282 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551778 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.211 0.000 0.000 50.211 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.306 0.000 0.000 127.306 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.211 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.306 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.211000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.306000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE430:430. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51429E+00 :EFG001: EFG = 1.68316 *10**21 V / m**2 V20 TOT/SRF= 1.45766 -0.07338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84158 0.00000 0.00000 -0.84158 0.00000 0.00000 0.00000 -0.84158 0.00000 0.00000 -0.84158 0.00000 0.00000 0.00000 1.68316 0.00000 0.00000 1.68316 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33844E+00 :EFG002: EFG = -0.43819 *10**21 V / m**2 V20 TOT/SRF= -0.37949 -0.04989 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21910 0.00000 0.00000 0.21910 0.00000 0.00000 0.00000 0.21910 0.00000 0.00000 0.21910 0.00000 0.00000 0.00000 -0.43819 0.00000 0.00000 -0.43819 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66667E+00 :EFG003: EFG = 1.22466 *10**21 V / m**2 V20 TOT/SRF= 1.06059 -0.05363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61233 0.00000 0.00000 -0.61233 0.00000 0.00000 0.00000 -0.61233 0.00000 0.00000 -0.61233 0.00000 0.00000 0.00000 1.22466 0.00000 0.00000 1.22466 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10467E+00 :EFG004: EFG = 1.20509 *10**21 V / m**2 V20 TOT/SRF= 1.04364 0.00535 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60254 0.00000 0.00000 -0.60254 0.00000 0.00000 0.00000 -0.60254 0.00000 0.00000 -0.60254 0.00000 0.00000 0.00000 1.20509 0.00000 0.00000 1.20509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.727 0.000 0.000 449.727 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 913.039 0.000 0.000 913.039 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4701982E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4701982E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820602E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820602E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748924E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748924E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125257E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125257E-02 :DEN : DENSITY INTEGRALS = -15949.635277 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22557 -0.39770 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61712 0.22557 -0.84268 v5,v5c,v5x -1.21212 -0.39770 -0.81442 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35871 1.00405 -0.64533 v5,v5c,v5x 0.35871 1.00405 -0.64533 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3205054 -3.3205054 -3.3154035 -3.3154035 -3.3073240 :EIG00006: -3.3061782 -1.6910196 -1.6735797 -0.7674205 -0.6597896 :EIG00011: -0.5027111 -0.5027111 -0.4780538 -0.4676855 -0.4676855 :EIG00016: -0.3794322 -0.2205942 -0.1128289 0.2688974 0.3078774 :EIG00021: 0.3151225 0.3310017 0.3310017 0.3424685 0.3424685 :EIG00026: 0.3570525 0.3994868 0.4057570 0.4057570 0.4525398 :EIG00031: 0.4525398 0.5153642 0.5486907 0.5796846 0.5836156 :EIG00036: 0.5836156 0.6034428 0.7367682 0.7874440 0.7998169 :EIG00041: 0.7998169 0.8126560 0.8741570 0.8806421 0.8898043 :EIG00046: 0.8898043 0.8992915 0.8992915 0.9011363 0.9026568 :EIG00051: 0.9111287 0.9111287 0.9147762 0.9198891 0.9244930 :EIG00056: 0.9244930 0.9554482 0.9736273 1.0003778 1.0324909 :EIG00061: 1.0561585 1.0890319 1.1239839 1.1239839 1.1249079 :EIG00066: 1.1301393 1.1301393 1.2248708 1.2982128 1.2982128 :EIG00071: 1.3102388 1.3895586 1.4508828 1.4508828 1.4797627 :EIG00076: 1.5032971 1.5180702 1.5733049 1.6777136 1.6777136 :EIG00081: 1.7016698 1.7510926 1.7510926 1.9061511 1.9476955 :EIG00086: 1.9476955 1.9626037 1.9909211 1.9909211 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383346 0.448468 2.00000000 :BAN00029: 29 0.399511 0.452992 2.00000000 :BAN00030: 30 0.424995 0.461543 2.00000000 :BAN00031: 31 0.452540 0.476460 2.00000000 :BAN00032: 32 0.463085 0.521229 2.00000000 :BAN00033: 33 0.490550 0.548691 2.00000000 :BAN00034: 34 0.491420 0.584098 1.99888346 :BAN00035: 35 0.519558 0.584098 1.99798431 :BAN00036: 36 0.528994 0.598275 1.77984767 :BAN00037: 37 0.549757 0.707272 0.11956140 :BAN00038: 38 0.551105 0.738221 0.10372316 :BAN00039: 39 0.626053 0.788138 0.00000000 :BAN00040: 40 0.626482 0.799817 0.00000000 :BAN00041: 41 0.790883 0.877341 0.00000000 :BAN00042: 42 0.812656 0.878507 0.00000000 :BAN00043: 43 0.856854 0.884380 0.00000000 Energy to separate low and high energystates: 0.16439 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08256 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65637 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.862870 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3522 6.3780 6.1022 0.0247 2.0972 4.2807 0.0000 1.2453 1.2909 1.0858 2.4803 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1873 6.0594 -3.2730 0.0907 -0.1328 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4007 0.3186 0.4110 6.0115 0.5051 0.0196 0.4423 :VZZ001: EFG INSIDE SPHERE 1 = 1.465549 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907858 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6893 0.0983 0.0102 0.5641 1.1252 0.0000 0.0165 0.0236 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1475 0.0179 -0.3340 0.0014 -1.4299 0.0004 -1.9281 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.4143 1.6714 0.4121 0.0969 0.4994 0.0097 0.5051 :VZZ002: EFG INSIDE SPHERE 2 = -0.382325 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419186 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4932 0.0472 0.0133 1.4800 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3118 0.3252 0.0162 0.3701 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.296588 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446677 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3811 0.1629 1.6675 3.3365 0.0000 0.0455 0.0480 0.0938 0.1938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7155 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2884 0.3483 0.3607 0.3465 0.1567 0.3757 :VZZ004: EFG INSIDE SPHERE 4 = 1.153162 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.418974380 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.306456226 = 26.1357761521 sum_i Sigma_oo(i)*n(i)/2= 81.6799666246 *n/2= 81.6987642567 :EORB -0.645657428278 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215109343 Ry :2S 001: 2S -59.142653915 Ry :2PP001: 2P* -50.844607538 Ry :2P 001: 2P -49.927205607 Ry :3S 001: 3S -5.807720945 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.522 0.000 0.000 -399.522 :1S 002: 1S -152.080242217 Ry :2S 002: 2S -11.709511974 Ry :2PP002: 2P* -8.114876068 Ry :2P 002: 2P -8.047561178 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507318765 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 785.771 0.000 0.000 -785.771 :1S 004: 1S -2844.631394712 Ry :2S 004: 2S -451.615592162 Ry :2PP004: 2P* -425.829892456 Ry :2P 004: 2P -395.464542416 Ry :3S 004: 3S -95.620513904 Ry :3PP004: 3P* -84.754550359 Ry :3P 004: 3P -78.836069964 Ry :3DD004: 3D* -59.814218838 Ry :3D 004: 3D -58.548061786 Ry :4S 004: 4S -18.326673123 Ry :4PP004: 4P* -14.329885044 Ry :4P 004: 4P -13.072148784 Ry :4DD004: 4D* -6.523810560 Ry :4D 004: 4D -6.305708185 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.210805 0.000000 14883.128432 14889.339236 :RTO002: 2 12.227014 0.000000 2355.949658 2368.176672 :RTO003: 3 15.204933 0.000000 304.047069 319.252002 :RTO004: 4 321.399490 0.000000 350518.773650 350840.173140 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7267850 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8613450 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9069269 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191857 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438727 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7332681 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8641278 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064362 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190737 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437282 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032233 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004636 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001025 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001043 :DIS : CHARGE DISTANCE ( 0.0032233 for atom 1 spin 1) 0.0009734 :BIG check (qbig,qrms,qtot) 0.107D-02 0.115D-02 0.973D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73494 DISTAN 0.0005719 :CHARG: CLM CHARGE TOTAL 6.14364 DISTAN 0.0010116 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 35 :INFO : Reduction 1.0066 Expected 0.0386 Next 0.0359 All 1.0011 :INFO : Bounds 0.732D-01 0.200D+00 0.279D+01 0.732D-01 :DIRM : MEMORY 8/8 RESCALE 3.804 RED 1.007 PRED 0.039 NEXT 0.036 :INFO : DMIXM and Projections 0.732D-01 0.359D-01 :DIRP : |BROYD|= 0.154D-03 |PRATT|= 0.598D-03 ANGLE= 112.0 DEGREES :DIRB : |BROYD|= 0.369D-03 |PRATT|= 0.316D-02 ANGLE= 86.2 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7332497 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8641207 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064414 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190781 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437350 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551777 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.205 0.000 0.000 50.205 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.268 0.000 0.000 127.268 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.205 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.268 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.205000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.268000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE431:431. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51428E+00 :EFG001: EFG = 1.68345 *10**21 V / m**2 V20 TOT/SRF= 1.45791 -0.07337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84173 0.00000 0.00000 -0.84173 0.00000 0.00000 0.00000 -0.84173 0.00000 0.00000 -0.84173 0.00000 0.00000 0.00000 1.68345 0.00000 0.00000 1.68345 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33844E+00 :EFG002: EFG = -0.43800 *10**21 V / m**2 V20 TOT/SRF= -0.37932 -0.04989 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21900 0.00000 0.00000 0.21900 0.00000 0.00000 0.00000 0.21900 0.00000 0.00000 0.21900 0.00000 0.00000 0.00000 -0.43800 0.00000 0.00000 -0.43800 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66667E+00 :EFG003: EFG = 1.22464 *10**21 V / m**2 V20 TOT/SRF= 1.06057 -0.05363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61232 0.00000 0.00000 -0.61232 0.00000 0.00000 0.00000 -0.61232 0.00000 0.00000 -0.61232 0.00000 0.00000 0.00000 1.22464 0.00000 0.00000 1.22464 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10467E+00 :EFG004: EFG = 1.20550 *10**21 V / m**2 V20 TOT/SRF= 1.04399 0.00535 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60275 0.00000 0.00000 -0.60275 0.00000 0.00000 0.00000 -0.60275 0.00000 0.00000 -0.60275 0.00000 0.00000 0.00000 1.20550 0.00000 0.00000 1.20550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.773 0.000 0.000 449.773 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 912.907 0.000 0.000 912.907 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4702357E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4702357E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821025E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821025E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748985E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748985E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125280E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125280E-02 :DEN : DENSITY INTEGRALS = -15949.636223 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22557 -0.39770 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61712 0.22557 -0.84268 v5,v5c,v5x -1.21212 -0.39770 -0.81442 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35871 1.00404 -0.64533 v5,v5c,v5x 0.35871 1.00404 -0.64533 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3205064 -3.3205064 -3.3154045 -3.3154045 -3.3073260 :EIG00006: -3.3061802 -1.6910164 -1.6735765 -0.7674190 -0.6597884 :EIG00011: -0.5027089 -0.5027089 -0.4780511 -0.4676832 -0.4676832 :EIG00016: -0.3794302 -0.2205958 -0.1128310 0.2688970 0.3078760 :EIG00021: 0.3151232 0.3310025 0.3310025 0.3424661 0.3424661 :EIG00026: 0.3570523 0.3994850 0.4057548 0.4057548 0.4525409 :EIG00031: 0.4525409 0.5153616 0.5486897 0.5796828 0.5836136 :EIG00036: 0.5836136 0.6034412 0.7367682 0.7874440 0.7998155 :EIG00041: 0.7998155 0.8126576 0.8741563 0.8806475 0.8898095 :EIG00046: 0.8898095 0.8992969 0.8992969 0.9011418 0.9026611 :EIG00051: 0.9111346 0.9111346 0.9147767 0.9198944 0.9244985 :EIG00056: 0.9244985 0.9554492 0.9736314 1.0003792 1.0324932 :EIG00061: 1.0561598 1.0890313 1.1239839 1.1239839 1.1249078 :EIG00066: 1.1301400 1.1301400 1.2248701 1.2982133 1.2982133 :EIG00071: 1.3102386 1.3895584 1.4508824 1.4508824 1.4797609 :EIG00076: 1.5032951 1.5180691 1.5733054 1.6777129 1.6777129 :EIG00081: 1.7016688 1.7510927 1.7510927 1.9061496 1.9476945 :EIG00086: 1.9476945 1.9626031 1.9909204 1.9909204 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383346 0.448469 2.00000000 :BAN00029: 29 0.399509 0.452993 2.00000000 :BAN00030: 30 0.424996 0.461542 2.00000000 :BAN00031: 31 0.452541 0.476458 2.00000000 :BAN00032: 32 0.463083 0.521226 2.00000000 :BAN00033: 33 0.490548 0.548690 2.00000000 :BAN00034: 34 0.491418 0.584096 1.99888377 :BAN00035: 35 0.519556 0.584096 1.99798499 :BAN00036: 36 0.528992 0.598273 1.77984944 :BAN00037: 37 0.549756 0.707271 0.11956031 :BAN00038: 38 0.551103 0.738220 0.10372150 :BAN00039: 39 0.626051 0.788137 0.00000000 :BAN00040: 40 0.626480 0.799815 0.00000000 :BAN00041: 41 0.790882 0.877346 0.00000000 :BAN00042: 42 0.812658 0.878512 0.00000000 :BAN00043: 43 0.856857 0.884384 0.00000000 Energy to separate low and high energystates: 0.16439 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08255 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65637 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.862874 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3522 6.3780 6.1022 0.0247 2.0972 4.2807 0.0000 1.2453 1.2909 1.0858 2.4803 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1873 6.0594 -3.2730 0.0907 -0.1328 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4007 0.3186 0.4110 6.0115 0.5051 0.0196 0.4423 :VZZ001: EFG INSIDE SPHERE 1 = 1.465347 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907859 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6893 0.0983 0.0102 0.5641 1.1252 0.0000 0.0165 0.0236 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1475 0.0179 -0.3340 0.0014 -1.4299 0.0004 -1.9281 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.4143 1.6714 0.4121 0.0969 0.4994 0.0097 0.5051 :VZZ002: EFG INSIDE SPHERE 2 = -0.382323 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419184 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4932 0.0472 0.0133 1.4800 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3118 0.3252 0.0162 0.3701 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.296602 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446670 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3811 0.1629 1.6675 3.3365 0.0000 0.0455 0.0480 0.0938 0.1938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7155 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2884 0.3483 0.3607 0.3465 0.1567 0.3757 :VZZ004: EFG INSIDE SPHERE 4 = 1.153094 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.418987038 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.306456226 = 26.1357761521 sum_i Sigma_oo(i)*n(i)/2= 81.6799666246 *n/2= 81.6987642567 :EORB -0.645657428278 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215105328 Ry :2S 001: 2S -59.142651760 Ry :2PP001: 2P* -50.844605123 Ry :2P 001: 2P -49.927203216 Ry :3S 001: 3S -5.807722048 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.566 0.000 0.000 -399.566 :1S 002: 1S -152.080235232 Ry :2S 002: 2S -11.709510082 Ry :2PP002: 2P* -8.114873761 Ry :2P 002: 2P -8.047558890 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507317024 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 785.656 0.000 0.000 -785.656 :1S 004: 1S -2844.631386177 Ry :2S 004: 2S -451.615582847 Ry :2PP004: 2P* -425.829883301 Ry :2P 004: 2P -395.464533205 Ry :3S 004: 3S -95.620503672 Ry :3PP004: 3P* -84.754540162 Ry :3P 004: 3P -78.836059756 Ry :3DD004: 3D* -59.814208697 Ry :3D 004: 3D -58.548051635 Ry :4S 004: 4S -18.326664468 Ry :4PP004: 4P* -14.329876548 Ry :4P 004: 4P -13.072140478 Ry :4DD004: 4D* -6.523802691 Ry :4D 004: 4D -6.305700382 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.210819 0.000000 14883.128362 14889.339181 :RTO002: 2 12.227009 0.000000 2355.949618 2368.176627 :RTO003: 3 15.204928 0.000000 304.047070 319.251998 :RTO004: 4 321.399224 0.000000 350518.773536 350840.172760 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7267920 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8613495 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9069277 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191841 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438656 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7332497 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8641207 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064414 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190781 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437350 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032310 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004601 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000987 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000959 :DIS : CHARGE DISTANCE ( 0.0032310 for atom 1 spin 1) 0.0009714 :BIG check (qbig,qrms,qtot) 0.108D-02 0.115D-02 0.971D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73484 DISTAN 0.0005762 :CHARG: CLM CHARGE TOTAL 6.14364 DISTAN 0.0010111 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 36 :INFO : Reduction 1.0035 Expected 0.0359 Next 0.0364 All 0.9998 :INFO : Bounds 0.732D-01 0.200D+00 0.275D+01 0.732D-01 :DIRM : MEMORY 8/8 RESCALE 3.826 RED 1.003 PRED 0.036 NEXT 0.036 :INFO : DMIXM and Projections 0.732D-01 0.364D-01 :DIRP : |BROYD|= 0.161D-03 |PRATT|= 0.606D-03 ANGLE= 107.6 DEGREES :DIRB : |BROYD|= 0.312D-03 |PRATT|= 0.316D-02 ANGLE= 86.0 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7332894 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8641066 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064461 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190799 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437228 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551777 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.207 0.000 0.000 50.207 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.251 0.000 0.000 127.251 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.207 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.251 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.207000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.251000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE432:432. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51429E+00 :EFG001: EFG = 1.68237 *10**21 V / m**2 V20 TOT/SRF= 1.45698 -0.07336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84119 0.00000 0.00000 -0.84119 0.00000 0.00000 0.00000 -0.84119 0.00000 0.00000 -0.84119 0.00000 0.00000 0.00000 1.68237 0.00000 0.00000 1.68237 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33844E+00 :EFG002: EFG = -0.43751 *10**21 V / m**2 V20 TOT/SRF= -0.37889 -0.04990 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21875 0.00000 0.00000 0.21875 0.00000 0.00000 0.00000 0.21875 0.00000 0.00000 0.21875 0.00000 0.00000 0.00000 -0.43751 0.00000 0.00000 -0.43751 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66667E+00 :EFG003: EFG = 1.22459 *10**21 V / m**2 V20 TOT/SRF= 1.06053 -0.05363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61230 0.00000 0.00000 -0.61230 0.00000 0.00000 0.00000 -0.61230 0.00000 0.00000 -0.61230 0.00000 0.00000 0.00000 1.22459 0.00000 0.00000 1.22459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10466E+00 :EFG004: EFG = 1.20707 *10**21 V / m**2 V20 TOT/SRF= 1.04536 0.00534 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60354 0.00000 0.00000 -0.60354 0.00000 0.00000 0.00000 -0.60354 0.00000 0.00000 -0.60354 0.00000 0.00000 0.00000 1.20707 0.00000 0.00000 1.20707 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.823 0.000 0.000 449.823 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 912.833 0.000 0.000 912.833 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4702547E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4702547E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821431E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821431E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749073E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749073E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125303E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125303E-02 :DEN : DENSITY INTEGRALS = -15949.635165 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22556 -0.39769 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61712 0.22556 -0.84268 v5,v5c,v5x -1.21212 -0.39769 -0.81443 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35871 1.00405 -0.64534 v5,v5c,v5x 0.35871 1.00405 -0.64534 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3205050 -3.3205050 -3.3154031 -3.3154031 -3.3073262 :EIG00006: -3.3061804 -1.6910236 -1.6735837 -0.7674237 -0.6597927 :EIG00011: -0.5027151 -0.5027151 -0.4780566 -0.4676896 -0.4676896 :EIG00016: -0.3794344 -0.2205930 -0.1128271 0.2688966 0.3078791 :EIG00021: 0.3151190 0.3309988 0.3309988 0.3424677 0.3424677 :EIG00026: 0.3570523 0.3994870 0.4057568 0.4057568 0.4525366 :EIG00031: 0.4525366 0.5153620 0.5486916 0.5796840 0.5836149 :EIG00036: 0.5836149 0.6034425 0.7367689 0.7874416 0.7998174 :EIG00041: 0.7998174 0.8126530 0.8741589 0.8806379 0.8898000 :EIG00046: 0.8898000 0.8992879 0.8992879 0.9011326 0.9026540 :EIG00051: 0.9111249 0.9111249 0.9147768 0.9198855 0.9244885 :EIG00056: 0.9244885 0.9554449 0.9736239 1.0003755 1.0324877 :EIG00061: 1.0561550 1.0890297 1.1239839 1.1239839 1.1249068 :EIG00066: 1.1301376 1.1301376 1.2248695 1.2982127 1.2982127 :EIG00071: 1.3102362 1.3895588 1.4508824 1.4508824 1.4797633 :EIG00076: 1.5032975 1.5180718 1.5733053 1.6777134 1.6777134 :EIG00081: 1.7016712 1.7510914 1.7510914 1.9061484 1.9476946 :EIG00086: 1.9476946 1.9626038 1.9909206 1.9909206 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383343 0.448465 2.00000000 :BAN00029: 29 0.399511 0.452989 2.00000000 :BAN00030: 30 0.424993 0.461541 2.00000000 :BAN00031: 31 0.452537 0.476459 2.00000000 :BAN00032: 32 0.463084 0.521227 2.00000000 :BAN00033: 33 0.490549 0.548692 2.00000000 :BAN00034: 34 0.491419 0.584098 1.99888391 :BAN00035: 35 0.519557 0.584098 1.99798526 :BAN00036: 36 0.528993 0.598275 1.77985117 :BAN00037: 37 0.549757 0.707273 0.11955968 :BAN00038: 38 0.551105 0.738221 0.10371999 :BAN00039: 39 0.626052 0.788138 0.00000000 :BAN00040: 40 0.626482 0.799817 0.00000000 :BAN00041: 41 0.790883 0.877337 0.00000000 :BAN00042: 42 0.812653 0.878503 0.00000000 :BAN00043: 43 0.856851 0.884377 0.00000000 Energy to separate low and high energystates: 0.16439 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08256 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65637 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.862884 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3522 6.3780 6.1023 0.0247 2.0972 4.2807 0.0000 1.2453 1.2909 1.0858 2.4803 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1873 6.0594 -3.2730 0.0907 -0.1328 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4007 0.3186 0.4110 6.0115 0.5051 0.0196 0.4422 :VZZ001: EFG INSIDE SPHERE 1 = 1.465089 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907846 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6893 0.0983 0.0102 0.5641 1.1252 0.0000 0.0165 0.0236 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1475 0.0179 -0.3340 0.0014 -1.4299 0.0004 -1.9280 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.4143 1.6714 0.4121 0.0969 0.4994 0.0097 0.5051 :VZZ002: EFG INSIDE SPHERE 2 = -0.382248 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419185 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4932 0.0472 0.0133 1.4800 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3118 0.3252 0.0162 0.3701 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.296568 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446681 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3811 0.1629 1.6675 3.3365 0.0000 0.0455 0.0480 0.0938 0.1938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7155 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2884 0.3483 0.3607 0.3465 0.1567 0.3757 :VZZ004: EFG INSIDE SPHERE 4 = 1.152933 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.419082733 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.306456226 = 26.1357761521 sum_i Sigma_oo(i)*n(i)/2= 81.6799666246 *n/2= 81.6987642567 :EORB -0.645657428278 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215094613 Ry :2S 001: 2S -59.142646741 Ry :2PP001: 2P* -50.844599412 Ry :2P 001: 2P -49.927197568 Ry :3S 001: 3S -5.807721196 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.621 0.000 0.000 -399.621 :1S 002: 1S -152.080221353 Ry :2S 002: 2S -11.709501438 Ry :2PP002: 2P* -8.114864700 Ry :2P 002: 2P -8.047549848 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507322940 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 785.588 0.000 0.000 -785.588 :1S 004: 1S -2844.631401880 Ry :2S 004: 2S -451.615598183 Ry :2PP004: 2P* -425.829898715 Ry :2P 004: 2P -395.464548591 Ry :3S 004: 3S -95.620518231 Ry :3PP004: 3P* -84.754554764 Ry :3P 004: 3P -78.836074305 Ry :3DD004: 3D* -59.814223367 Ry :3D 004: 3D -58.548066289 Ry :4S 004: 4S -18.326677124 Ry :4PP004: 4P* -14.329889078 Ry :4P 004: 4P -13.072152847 Ry :4DD004: 4D* -6.523814686 Ry :4D 004: 4D -6.305712319 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.210825 0.000000 14883.128279 14889.339104 :RTO002: 2 12.226978 0.000000 2355.949580 2368.176558 :RTO003: 3 15.204929 0.000000 304.047072 319.252001 :RTO004: 4 321.399572 0.000000 350518.773818 350840.173390 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7267725 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8613595 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9069154 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191849 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438767 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7332894 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8641066 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064461 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190799 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437228 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032234 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004451 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001003 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001107 :DIS : CHARGE DISTANCE ( 0.0032234 for atom 1 spin 1) 0.0009699 :BIG check (qbig,qrms,qtot) 0.107D-02 0.115D-02 0.970D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73485 DISTAN 0.0005793 :CHARG: CLM CHARGE TOTAL 6.14364 DISTAN 0.0010087 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 37 :INFO : Reduction 1.0015 Expected 0.0364 Next 0.0364 All 0.9978 :INFO : Bounds 0.734D-01 0.200D+00 0.275D+01 0.734D-01 :DIRM : MEMORY 8/8 RESCALE 3.845 RED 1.001 PRED 0.036 NEXT 0.036 :INFO : DMIXM and Projections 0.734D-01 0.364D-01 :DIRP : |BROYD|= 0.179D-03 |PRATT|= 0.614D-03 ANGLE= 84.7 DEGREES :DIRB : |BROYD|= 0.288D-03 |PRATT|= 0.316D-02 ANGLE= 88.5 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7332123 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8641199 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064478 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190840 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437421 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551780 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.202 0.000 0.000 50.202 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.245 0.000 0.000 127.245 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.202 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.245 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.202000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.245000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE433:433. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51428E+00 :EFG001: EFG = 1.68350 *10**21 V / m**2 V20 TOT/SRF= 1.45795 -0.07337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84175 0.00000 0.00000 -0.84175 0.00000 0.00000 0.00000 -0.84175 0.00000 0.00000 -0.84175 0.00000 0.00000 0.00000 1.68350 0.00000 0.00000 1.68350 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33843E+00 :EFG002: EFG = -0.43785 *10**21 V / m**2 V20 TOT/SRF= -0.37919 -0.04990 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21893 0.00000 0.00000 0.21893 0.00000 0.00000 0.00000 0.21893 0.00000 0.00000 0.21893 0.00000 0.00000 0.00000 -0.43785 0.00000 0.00000 -0.43785 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66667E+00 :EFG003: EFG = 1.22465 *10**21 V / m**2 V20 TOT/SRF= 1.06058 -0.05362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61232 0.00000 0.00000 -0.61232 0.00000 0.00000 0.00000 -0.61232 0.00000 0.00000 -0.61232 0.00000 0.00000 0.00000 1.22465 0.00000 0.00000 1.22465 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10466E+00 :EFG004: EFG = 1.20600 *10**21 V / m**2 V20 TOT/SRF= 1.04442 0.00534 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60300 0.00000 0.00000 -0.60300 0.00000 0.00000 0.00000 -0.60300 0.00000 0.00000 -0.60300 0.00000 0.00000 0.00000 1.20600 0.00000 0.00000 1.20600 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.799 0.000 0.000 449.799 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 912.767 0.000 0.000 912.767 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4702550E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4702550E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821249E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821249E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749038E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749038E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125307E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125307E-02 :DEN : DENSITY INTEGRALS = -15949.636237 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22557 -0.39770 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61711 0.22557 -0.84268 v5,v5c,v5x -1.21212 -0.39770 -0.81442 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35871 1.00404 -0.64533 v5,v5c,v5x 0.35871 1.00404 -0.64533 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3205083 -3.3205083 -3.3154063 -3.3154063 -3.3073285 :EIG00006: -3.3061827 -1.6910159 -1.6735759 -0.7674189 -0.6597882 :EIG00011: -0.5027091 -0.5027091 -0.4780508 -0.4676834 -0.4676834 :EIG00016: -0.3794300 -0.2205971 -0.1128326 0.2688960 0.3078744 :EIG00021: 0.3151227 0.3310021 0.3310021 0.3424640 0.3424640 :EIG00026: 0.3570514 0.3994832 0.4057530 0.4057530 0.4525408 :EIG00031: 0.4525408 0.5153591 0.5486881 0.5796807 0.5836116 :EIG00036: 0.5836116 0.6034392 0.7367672 0.7874427 0.7998137 :EIG00041: 0.7998137 0.8126572 0.8741549 0.8806492 0.8898108 :EIG00046: 0.8898108 0.8992985 0.8992985 0.9011434 0.9026623 :EIG00051: 0.9111366 0.9111366 0.9147760 0.9198961 0.9245001 :EIG00056: 0.9245001 0.9554481 0.9736326 1.0003787 1.0324933 :EIG00061: 1.0561590 1.0890300 1.1239829 1.1239829 1.1249068 :EIG00066: 1.1301394 1.1301394 1.2248685 1.2982126 1.2982126 :EIG00071: 1.3102374 1.3895572 1.4508812 1.4508812 1.4797590 :EIG00076: 1.5032932 1.5180675 1.5733044 1.6777114 1.6777114 :EIG00081: 1.7016676 1.7510916 1.7510916 1.9061475 1.9476928 :EIG00086: 1.9476928 1.9626017 1.9909189 1.9909189 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383345 0.448468 2.00000000 :BAN00029: 29 0.399507 0.452992 2.00000000 :BAN00030: 30 0.424995 0.461541 2.00000000 :BAN00031: 31 0.452541 0.476456 2.00000000 :BAN00032: 32 0.463081 0.521224 2.00000000 :BAN00033: 33 0.490546 0.548688 2.00000000 :BAN00034: 34 0.491416 0.584094 1.99888382 :BAN00035: 35 0.519554 0.584094 1.99798510 :BAN00036: 36 0.528990 0.598272 1.77985096 :BAN00037: 37 0.549754 0.707270 0.11955968 :BAN00038: 38 0.551101 0.738219 0.10372044 :BAN00039: 39 0.626049 0.788136 0.00000000 :BAN00040: 40 0.626478 0.799814 0.00000000 :BAN00041: 41 0.790880 0.877347 0.00000000 :BAN00042: 42 0.812657 0.878514 0.00000000 :BAN00043: 43 0.856858 0.884385 0.00000000 Energy to separate low and high energystates: 0.16439 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08255 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65636 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.862878 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3522 6.3780 6.1022 0.0247 2.0972 4.2807 0.0000 1.2453 1.2909 1.0858 2.4803 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1873 6.0594 -3.2730 0.0907 -0.1328 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4007 0.3186 0.4110 6.0115 0.5051 0.0196 0.4423 :VZZ001: EFG INSIDE SPHERE 1 = 1.465219 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907857 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6893 0.0983 0.0102 0.5641 1.1252 0.0000 0.0165 0.0236 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1476 0.0179 -0.3340 0.0014 -1.4299 0.0004 -1.9280 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.4143 1.6714 0.4121 0.0969 0.4994 0.0097 0.5051 :VZZ002: EFG INSIDE SPHERE 2 = -0.382317 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419181 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4932 0.0472 0.0133 1.4800 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3118 0.3252 0.0162 0.3701 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.296615 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446667 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3811 0.1629 1.6675 3.3365 0.0000 0.0455 0.0480 0.0938 0.1938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7155 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2884 0.3483 0.3607 0.3465 0.1567 0.3757 :VZZ004: EFG INSIDE SPHERE 4 = 1.153089 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.419063830 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.306456226 = 26.1357761521 sum_i Sigma_oo(i)*n(i)/2= 81.6799666246 *n/2= 81.6987642567 :EORB -0.645657428278 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215111082 Ry :2S 001: 2S -59.142656115 Ry :2PP001: 2P* -50.844609692 Ry :2P 001: 2P -49.927207766 Ry :3S 001: 3S -5.807724095 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.594 0.000 0.000 -399.594 :1S 002: 1S -152.080228869 Ry :2S 002: 2S -11.709507875 Ry :2PP002: 2P* -8.114871219 Ry :2P 002: 2P -8.047556363 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507316682 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 785.526 0.000 0.000 -785.526 :1S 004: 1S -2844.631389152 Ry :2S 004: 2S -451.615584003 Ry :2PP004: 2P* -425.829884838 Ry :2P 004: 2P -395.464534607 Ry :3S 004: 3S -95.620501828 Ry :3PP004: 3P* -84.754538461 Ry :3P 004: 3P -78.836057925 Ry :3DD004: 3D* -59.814207237 Ry :3D 004: 3D -58.548050126 Ry :4S 004: 4S -18.326661339 Ry :4PP004: 4P* -14.329873483 Ry :4P 004: 4P -13.072137458 Ry :4DD004: 4D* -6.523799850 Ry :4D 004: 4D -6.305697562 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.210822 0.000000 14883.128411 14889.339233 :RTO002: 2 12.226999 0.000000 2355.949585 2368.176584 :RTO003: 3 15.204921 0.000000 304.047072 319.251993 :RTO004: 4 321.399068 0.000000 350518.773833 350840.172901 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7267997 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8613535 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9069260 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191806 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438627 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7332123 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8641199 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064478 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190840 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437421 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032313 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004531 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000933 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000887 :DIS : CHARGE DISTANCE ( 0.0032313 for atom 1 spin 1) 0.0009666 :BIG check (qbig,qrms,qtot) 0.108D-02 0.115D-02 0.967D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73469 DISTAN 0.0005786 :CHARG: CLM CHARGE TOTAL 6.14364 DISTAN 0.0010096 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 38 :INFO : Reduction 0.9999 Expected 0.0364 Next 0.0360 All 1.0008 :INFO : Bounds 0.733D-01 0.200D+00 0.278D+01 0.733D-01 :DIRM : MEMORY 8/8 RESCALE 3.894 RED 1.000 PRED 0.036 NEXT 0.036 :INFO : DMIXM and Projections 0.733D-01 0.360D-01 :DIRP : |BROYD|= 0.179D-03 |PRATT|= 0.620D-03 ANGLE= 73.7 DEGREES :DIRB : |BROYD|= 0.280D-03 |PRATT|= 0.316D-02 ANGLE= 92.5 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7332424 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8641186 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064435 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190789 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437378 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551775 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.205 0.000 0.000 50.205 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.241 0.000 0.000 127.241 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.205 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.241 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.205000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.241000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE434:434. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51428E+00 :EFG001: EFG = 1.68407 *10**21 V / m**2 V20 TOT/SRF= 1.45845 -0.07338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84203 0.00000 0.00000 -0.84203 0.00000 0.00000 0.00000 -0.84203 0.00000 0.00000 -0.84203 0.00000 0.00000 0.00000 1.68407 0.00000 0.00000 1.68407 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33843E+00 :EFG002: EFG = -0.43799 *10**21 V / m**2 V20 TOT/SRF= -0.37931 -0.04989 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21899 0.00000 0.00000 0.21899 0.00000 0.00000 0.00000 0.21899 0.00000 0.00000 0.21899 0.00000 0.00000 0.00000 -0.43799 0.00000 0.00000 -0.43799 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66668E+00 :EFG003: EFG = 1.22462 *10**21 V / m**2 V20 TOT/SRF= 1.06056 -0.05363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61231 0.00000 0.00000 -0.61231 0.00000 0.00000 0.00000 -0.61231 0.00000 0.00000 -0.61231 0.00000 0.00000 0.00000 1.22462 0.00000 0.00000 1.22462 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10467E+00 :EFG004: EFG = 1.20517 *10**21 V / m**2 V20 TOT/SRF= 1.04371 0.00535 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60258 0.00000 0.00000 -0.60258 0.00000 0.00000 0.00000 -0.60258 0.00000 0.00000 -0.60258 0.00000 0.00000 0.00000 1.20517 0.00000 0.00000 1.20517 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.854 0.000 0.000 449.854 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 912.946 0.000 0.000 912.946 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4702429E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4702429E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821196E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821196E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748987E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748987E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125285E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125285E-02 :DEN : DENSITY INTEGRALS = -15949.637329 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22557 -0.39771 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61711 0.22557 -0.84268 v5,v5c,v5x -1.21213 -0.39771 -0.81442 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35871 1.00404 -0.64533 v5,v5c,v5x 0.35871 1.00404 -0.64533 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3205075 -3.3205075 -3.3154055 -3.3154055 -3.3073281 :EIG00006: -3.3061823 -1.6910119 -1.6735720 -0.7674148 -0.6597838 :EIG00011: -0.5027048 -0.5027048 -0.4780476 -0.4676791 -0.4676791 :EIG00016: -0.3794270 -0.2205978 -0.1128325 0.2688983 0.3078750 :EIG00021: 0.3151274 0.3310059 0.3310059 0.3424641 0.3424641 :EIG00026: 0.3570531 0.3994823 0.4057529 0.4057529 0.4525450 :EIG00031: 0.4525450 0.5153596 0.5486882 0.5796821 0.5836114 :EIG00036: 0.5836114 0.6034394 0.7367695 0.7874456 0.7998150 :EIG00041: 0.7998150 0.8126610 0.8741550 0.8806537 0.8898157 :EIG00046: 0.8898157 0.8993026 0.8993026 0.9011479 0.9026660 :EIG00051: 0.9111407 0.9111407 0.9147771 0.9199003 0.9245050 :EIG00056: 0.9245050 0.9554525 0.9736360 1.0003823 1.0324968 :EIG00061: 1.0561633 1.0890319 1.1239848 1.1239848 1.1249101 :EIG00066: 1.1301417 1.1301417 1.2248708 1.2982151 1.2982151 :EIG00071: 1.3102405 1.3895589 1.4508831 1.4508831 1.4797597 :EIG00076: 1.5032938 1.5180690 1.5733072 1.6777128 1.6777128 :EIG00081: 1.7016669 1.7510948 1.7510948 1.9061502 1.9476953 :EIG00086: 1.9476953 1.9626031 1.9909204 1.9909204 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383348 0.448472 2.00000000 :BAN00029: 29 0.399506 0.452997 2.00000000 :BAN00030: 30 0.424999 0.461543 2.00000000 :BAN00031: 31 0.452545 0.476456 2.00000000 :BAN00032: 32 0.463081 0.521224 2.00000000 :BAN00033: 33 0.490546 0.548688 2.00000000 :BAN00034: 34 0.491416 0.584094 1.99888555 :BAN00035: 35 0.519554 0.584094 1.99798893 :BAN00036: 36 0.528991 0.598273 1.77984428 :BAN00037: 37 0.549755 0.707271 0.11956047 :BAN00038: 38 0.551102 0.738221 0.10372078 :BAN00039: 39 0.626049 0.788137 0.00000000 :BAN00040: 40 0.626478 0.799815 0.00000000 :BAN00041: 41 0.790882 0.877352 0.00000000 :BAN00042: 42 0.812661 0.878518 0.00000000 :BAN00043: 43 0.856862 0.884389 0.00000000 Energy to separate low and high energystates: 0.16439 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08255 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65637 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.862888 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3522 6.3780 6.1023 0.0247 2.0972 4.2807 0.0000 1.2453 1.2909 1.0858 2.4803 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1873 6.0594 -3.2730 0.0907 -0.1328 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4007 0.3186 0.4110 6.0115 0.5051 0.0196 0.4423 :VZZ001: EFG INSIDE SPHERE 1 = 1.464924 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907857 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6893 0.0983 0.0102 0.5641 1.1252 0.0000 0.0165 0.0236 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1476 0.0179 -0.3340 0.0014 -1.4299 0.0004 -1.9280 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.4143 1.6714 0.4121 0.0969 0.4994 0.0097 0.5051 :VZZ002: EFG INSIDE SPHERE 2 = -0.382294 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419178 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4932 0.0472 0.0133 1.4800 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3118 0.3252 0.0162 0.3700 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.296617 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446664 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3811 0.1629 1.6675 3.3365 0.0000 0.0455 0.0480 0.0938 0.1938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7155 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2884 0.3483 0.3607 0.3465 0.1567 0.3757 :VZZ004: EFG INSIDE SPHERE 4 = 1.153167 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.418925656 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.306456226 = 26.1357761521 sum_i Sigma_oo(i)*n(i)/2= 81.6799666246 *n/2= 81.6987642567 :EORB -0.645657428278 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215099757 Ry :2S 001: 2S -59.142648114 Ry :2PP001: 2P* -50.844601165 Ry :2P 001: 2P -49.927199287 Ry :3S 001: 3S -5.807723235 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.633 0.000 0.000 -399.633 :1S 002: 1S -152.080232101 Ry :2S 002: 2S -11.709508969 Ry :2PP002: 2P* -8.114872484 Ry :2P 002: 2P -8.047557621 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507308830 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 785.700 0.000 0.000 -785.700 :1S 004: 1S -2844.631374738 Ry :2S 004: 2S -451.615571628 Ry :2PP004: 2P* -425.829872039 Ry :2P 004: 2P -395.464521959 Ry :3S 004: 3S -95.620493087 Ry :3PP004: 3P* -84.754529538 Ry :3P 004: 3P -78.836049187 Ry :3DD004: 3D* -59.814198007 Ry :3D 004: 3D -58.548040961 Ry :4S 004: 4S -18.326656031 Ry :4PP004: 4P* -14.329868228 Ry :4P 004: 4P -13.072132312 Ry :4DD004: 4D* -6.523794850 Ry :4D 004: 4D -6.305692594 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.210844 0.000000 14883.128248 14889.339092 :RTO002: 2 12.227008 0.000000 2355.949598 2368.176606 :RTO003: 3 15.204916 0.000000 304.047066 319.251982 :RTO004: 4 321.399046 0.000000 350518.773275 350840.172320 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7267919 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8613627 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9069258 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191782 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438601 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7332424 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8641186 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064435 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190789 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437378 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032326 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004577 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000902 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000930 :DIS : CHARGE DISTANCE ( 0.0032326 for atom 1 spin 1) 0.0009684 :BIG check (qbig,qrms,qtot) 0.108D-02 0.116D-02 0.968D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73487 DISTAN 0.0005750 :CHARG: CLM CHARGE TOTAL 6.14364 DISTAN 0.0010105 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 39 :INFO : Reduction 0.9973 Expected 0.0360 Next 0.0358 All 1.0006 :INFO : Bounds 0.733D-01 0.200D+00 0.279D+01 0.733D-01 :DIRM : MEMORY 8/8 RESCALE 3.978 RED 0.997 PRED 0.036 NEXT 0.036 :INFO : DMIXM and Projections 0.733D-01 0.358D-01 :DIRP : |BROYD|= 0.272D-04 |PRATT|= 0.629D-03 ANGLE= 142.8 DEGREES :DIRB : |BROYD|= 0.646D-04 |PRATT|= 0.317D-02 ANGLE= 103.7 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7332404 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8641168 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064448 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190793 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437390 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551780 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.221 0.000 0.000 50.221 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.246 0.000 0.000 127.246 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.221 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.246 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.221000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.246000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE435:435. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51428E+00 :EFG001: EFG = 1.68403 *10**21 V / m**2 V20 TOT/SRF= 1.45841 -0.07337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84201 0.00000 0.00000 -0.84201 0.00000 0.00000 0.00000 -0.84201 0.00000 0.00000 -0.84201 0.00000 0.00000 0.00000 1.68403 0.00000 0.00000 1.68403 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33844E+00 :EFG002: EFG = -0.43800 *10**21 V / m**2 V20 TOT/SRF= -0.37932 -0.04990 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.21900 0.00000 0.00000 0.21900 0.00000 0.00000 0.00000 0.21900 0.00000 0.00000 0.21900 0.00000 0.00000 0.00000 -0.43800 0.00000 0.00000 -0.43800 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66668E+00 :EFG003: EFG = 1.22462 *10**21 V / m**2 V20 TOT/SRF= 1.06055 -0.05363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61231 0.00000 0.00000 -0.61231 0.00000 0.00000 0.00000 -0.61231 0.00000 0.00000 -0.61231 0.00000 0.00000 0.00000 1.22462 0.00000 0.00000 1.22462 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10467E+00 :EFG004: EFG = 1.20527 *10**21 V / m**2 V20 TOT/SRF= 1.04379 0.00535 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60263 0.00000 0.00000 -0.60263 0.00000 0.00000 0.00000 -0.60263 0.00000 0.00000 -0.60263 0.00000 0.00000 0.00000 1.20527 0.00000 0.00000 1.20527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.811 0.000 0.000 449.811 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 912.949 0.000 0.000 912.949 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4702482E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4702482E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821199E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821199E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748990E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748990E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125284E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125284E-02 :DEN : DENSITY INTEGRALS = -15949.637532 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22557 -0.39770 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61711 0.22557 -0.84268 v5,v5c,v5x -1.21212 -0.39770 -0.81442 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35871 1.00404 -0.64533 v5,v5c,v5x 0.35871 1.00404 -0.64533 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3205064 -3.3205064 -3.3154045 -3.3154045 -3.3073276 :EIG00006: -3.3061818 -1.6910123 -1.6735723 -0.7674159 -0.6597852 :EIG00011: -0.5027056 -0.5027056 -0.4780478 -0.4676798 -0.4676798 :EIG00016: -0.3794273 -0.2205961 -0.1128311 0.2688982 0.3078757 :EIG00021: 0.3151259 0.3310050 0.3310050 0.3424651 0.3424651 :EIG00026: 0.3570533 0.3994840 0.4057542 0.4057542 0.4525438 :EIG00031: 0.4525438 0.5153601 0.5486895 0.5796822 0.5836126 :EIG00036: 0.5836126 0.6034407 0.7367695 0.7874455 0.7998156 :EIG00041: 0.7998156 0.8126608 0.8741565 0.8806537 0.8898158 :EIG00046: 0.8898158 0.8993029 0.8993029 0.9011481 0.9026662 :EIG00051: 0.9111411 0.9111411 0.9147778 0.9199005 0.9245052 :EIG00056: 0.9245052 0.9554516 0.9736365 1.0003818 1.0324969 :EIG00061: 1.0561625 1.0890321 1.1239851 1.1239851 1.1249095 :EIG00066: 1.1301419 1.1301419 1.2248708 1.2982151 1.2982151 :EIG00071: 1.3102401 1.3895593 1.4508835 1.4508835 1.4797608 :EIG00076: 1.5032948 1.5180694 1.5733069 1.6777133 1.6777133 :EIG00081: 1.7016684 1.7510943 1.7510943 1.9061501 1.9476952 :EIG00086: 1.9476952 1.9626034 1.9909209 1.9909209 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383348 0.448471 2.00000000 :BAN00029: 29 0.399508 0.452995 2.00000000 :BAN00030: 30 0.424998 0.461543 2.00000000 :BAN00031: 31 0.452544 0.476457 2.00000000 :BAN00032: 32 0.463082 0.521225 2.00000000 :BAN00033: 33 0.490547 0.548690 2.00000000 :BAN00034: 34 0.491417 0.584095 1.99888452 :BAN00035: 35 0.519555 0.584095 1.99798665 :BAN00036: 36 0.528992 0.598273 1.77985064 :BAN00037: 37 0.549755 0.707271 0.11955879 :BAN00038: 38 0.551103 0.738222 0.10371939 :BAN00039: 39 0.626050 0.788138 0.00000000 :BAN00040: 40 0.626480 0.799816 0.00000000 :BAN00041: 41 0.790882 0.877352 0.00000000 :BAN00042: 42 0.812661 0.878519 0.00000000 :BAN00043: 43 0.856862 0.884390 0.00000000 Energy to separate low and high energystates: 0.16439 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08255 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65637 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.862884 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3522 6.3780 6.1023 0.0247 2.0972 4.2807 0.0000 1.2453 1.2909 1.0858 2.4803 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1873 6.0594 -3.2730 0.0907 -0.1328 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4007 0.3186 0.4110 6.0115 0.5051 0.0196 0.4423 :VZZ001: EFG INSIDE SPHERE 1 = 1.464867 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907855 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6893 0.0983 0.0102 0.5641 1.1252 0.0000 0.0165 0.0236 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1475 0.0179 -0.3340 0.0014 -1.4299 0.0004 -1.9280 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.4143 1.6714 0.4121 0.0969 0.4994 0.0097 0.5051 :VZZ002: EFG INSIDE SPHERE 2 = -0.382315 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419180 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4932 0.0472 0.0133 1.4800 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3118 0.3252 0.0162 0.3701 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.296615 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446664 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3811 0.1629 1.6675 3.3365 0.0000 0.0455 0.0480 0.0938 0.1938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7155 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2884 0.3483 0.3607 0.3465 0.1567 0.3757 :VZZ004: EFG INSIDE SPHERE 4 = 1.153098 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.418910854 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.306456226 = 26.1357761521 sum_i Sigma_oo(i)*n(i)/2= 81.6799666246 *n/2= 81.6987642567 :EORB -0.645657428278 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215099193 Ry :2S 001: 2S -59.142647875 Ry :2PP001: 2P* -50.844600902 Ry :2P 001: 2P -49.927199026 Ry :3S 001: 3S -5.807722430 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.601 0.000 0.000 -399.601 :1S 002: 1S -152.080229410 Ry :2S 002: 2S -11.709506924 Ry :2PP002: 2P* -8.114870385 Ry :2P 002: 2P -8.047555524 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507310187 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 785.703 0.000 0.000 -785.703 :1S 004: 1S -2844.631372444 Ry :2S 004: 2S -451.615569478 Ry :2PP004: 2P* -425.829869857 Ry :2P 004: 2P -395.464519788 Ry :3S 004: 3S -95.620491288 Ry :3PP004: 3P* -84.754527720 Ry :3P 004: 3P -78.836047392 Ry :3DD004: 3D* -59.814196154 Ry :3D 004: 3D -58.548039116 Ry :4S 004: 4S -18.326655033 Ry :4PP004: 4P* -14.329867271 Ry :4P 004: 4P -13.072131411 Ry :4DD004: 4D* -6.523794065 Ry :4D 004: 4D -6.305691828 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.210838 0.000000 14883.128261 14889.339099 :RTO002: 2 12.227001 0.000000 2355.949593 2368.176593 :RTO003: 3 15.204917 0.000000 304.047066 319.251982 :RTO004: 4 321.398993 0.000000 350518.773175 350840.172168 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7267978 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8613594 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9069246 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191800 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438599 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7332404 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8641168 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064448 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190793 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437390 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032313 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004552 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000915 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000929 :DIS : CHARGE DISTANCE ( 0.0032313 for atom 1 spin 1) 0.0009677 :BIG check (qbig,qrms,qtot) 0.108D-02 0.115D-02 0.968D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73487 DISTAN 0.0005769 :CHARG: CLM CHARGE TOTAL 6.14364 DISTAN 0.0010108 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.447D+01 :INFO : Number of Memory Steps 8 Skipping 40 :INFO : Reduction 1.0018 Expected 0.0358 Next 0.5932 All 1.0005 :INFO : Bounds 0.732D-01 0.200D+00 0.169D+00 0.732D-01 :DIRM : MEMORY 8/8 RESCALE 4.474 RED 1.002 PRED 0.036 NEXT 0.593 :INFO : DMIXM and Projections 0.732D-01 0.593D+00 :DIRP : |BROYD|= 0.454D-02 |PRATT|= 0.710D-03 ANGLE= 39.9 DEGREES :DIRB : |BROYD|= 0.117D-01 |PRATT|= 0.318D-02 ANGLE= 62.0 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7346932 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8641771 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061153 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189872 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433737 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551780 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.210 0.000 0.000 50.210 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.246 0.000 0.000 127.246 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.210 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.246 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.210000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.246000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE436:436. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51381E+00 :EFG001: EFG = 1.68685 *10**21 V / m**2 V20 TOT/SRF= 1.46085 -0.07446 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84342 0.00000 0.00000 -0.84342 0.00000 0.00000 0.00000 -0.84342 0.00000 0.00000 -0.84342 0.00000 0.00000 0.00000 1.68685 0.00000 0.00000 1.68685 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33819E+00 :EFG002: EFG = -0.44646 *10**21 V / m**2 V20 TOT/SRF= -0.38665 -0.04994 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22323 0.00000 0.00000 0.22323 0.00000 0.00000 0.00000 0.22323 0.00000 0.00000 0.22323 0.00000 0.00000 0.00000 -0.44646 0.00000 0.00000 -0.44646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66701E+00 :EFG003: EFG = 1.22594 *10**21 V / m**2 V20 TOT/SRF= 1.06170 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61297 0.00000 0.00000 -0.61297 0.00000 0.00000 0.00000 -0.61297 0.00000 0.00000 -0.61297 0.00000 0.00000 0.00000 1.22594 0.00000 0.00000 1.22594 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10489E+00 :EFG004: EFG = 1.18002 *10**21 V / m**2 V20 TOT/SRF= 1.02193 0.00558 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.59001 0.00000 0.00000 -0.59001 0.00000 0.00000 0.00000 -0.59001 0.00000 0.00000 -0.59001 0.00000 0.00000 0.00000 1.18002 0.00000 0.00000 1.18002 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 457.206 0.000 0.000 457.206 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 909.449 0.000 0.000 909.449 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4698123E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4698123E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820827E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820827E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748846E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748846E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125480E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125480E-02 :DEN : DENSITY INTEGRALS = -15949.558444 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22583 -0.39849 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61687 0.22583 -0.84271 v5,v5c,v5x -1.21286 -0.39849 -0.81437 :VZERY:v0,v0c,v0x -0.76724 0.00000 -0.76724 v5,v5c,v5x -0.76724 0.00000 -0.76724 :VZERX:v0,v0c,v0x 0.35874 1.00408 -0.64534 v5,v5c,v5x 0.35874 1.00408 -0.64534 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3211201 -3.3211201 -3.3160185 -3.3160185 -3.3077642 :EIG00006: -3.3066184 -1.6909825 -1.6735530 -0.7672160 -0.6595183 :EIG00011: -0.5026005 -0.5026005 -0.4780231 -0.4675907 -0.4675907 :EIG00016: -0.3793879 -0.2209492 -0.1131290 0.2688693 0.3076686 :EIG00021: 0.3153900 0.3311823 0.3311823 0.3421155 0.3421155 :EIG00026: 0.3569462 0.3988737 0.4054207 0.4054207 0.4527511 :EIG00031: 0.4527511 0.5150291 0.5480802 0.5794768 0.5831769 :EIG00036: 0.5831769 0.6028086 0.7367422 0.7873770 0.7995501 :EIG00041: 0.7995501 0.8126347 0.8736832 0.8805636 0.8897111 :EIG00046: 0.8897111 0.8991551 0.8991551 0.9010156 0.9025453 :EIG00051: 0.9109681 0.9109681 0.9146189 0.9197818 0.9243684 :EIG00056: 0.9243684 0.9556066 0.9734391 1.0004527 1.0323941 :EIG00061: 1.0563024 1.0889506 1.1239034 1.1239034 1.1250042 :EIG00066: 1.1300864 1.1300864 1.2248688 1.2981876 1.2981876 :EIG00071: 1.3102750 1.3894472 1.4507949 1.4507949 1.4794330 :EIG00076: 1.5030787 1.5179686 1.5733859 1.6775802 1.6775802 :EIG00081: 1.7013629 1.7511531 1.7511531 1.9061161 1.9477046 :EIG00086: 1.9477046 1.9625444 1.9908023 1.9908023 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383412 0.448600 2.00000000 :BAN00029: 29 0.398897 0.453180 2.00000000 :BAN00030: 30 0.425108 0.461332 2.00000000 :BAN00031: 31 0.452751 0.475929 2.00000000 :BAN00032: 32 0.462702 0.520883 2.00000000 :BAN00033: 33 0.490090 0.548080 2.00000000 :BAN00034: 34 0.490948 0.583669 1.99912197 :BAN00035: 35 0.519059 0.583669 1.99847823 :BAN00036: 36 0.528623 0.598105 1.77863300 :BAN00037: 37 0.549409 0.707048 0.11986528 :BAN00038: 38 0.550743 0.738152 0.10390152 :BAN00039: 39 0.625504 0.787937 0.00000000 :BAN00040: 40 0.625935 0.799550 0.00000000 :BAN00041: 41 0.790637 0.877264 0.00000000 :BAN00042: 42 0.812635 0.878425 0.00000000 :BAN00043: 43 0.856756 0.884257 0.00000000 Energy to separate low and high energystates: 0.16400 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08231 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65601 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.865645 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3522 6.3780 6.1049 0.0247 2.0972 4.2808 0.0000 1.2451 1.2916 1.0865 2.4817 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1877 6.0594 -3.2736 0.0909 -0.1332 0.0051 -0.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4006 0.3186 0.4107 6.0140 0.5048 0.0196 0.4421 :VZZ001: EFG INSIDE SPHERE 1 = 1.490823 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907540 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6889 0.0983 0.0102 0.5639 1.1250 0.0000 0.0165 0.0235 0.0224 0.0360 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0268 -0.1479 0.0180 -0.3332 0.0014 -1.4300 0.0004 -1.9277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0811 0.4141 1.6709 0.4119 0.0969 0.4990 0.0097 0.5048 :VZZ002: EFG INSIDE SPHERE 2 = -0.374525 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418770 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6642 0.1813 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3252 0.0161 0.3698 0.0041 0.3572 :VZZ003: EFG INSIDE SPHERE 3 = 1.296980 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446595 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1629 1.6675 3.3365 0.0000 0.0454 0.0479 0.0938 0.1938 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6647 4.7157 -0.4824 0.0204 -0.5298 0.0062 -0.5540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3562 0.2883 0.3481 0.3606 0.3463 0.1567 0.3756 :VZZ004: EFG INSIDE SPHERE 4 = 1.165497 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.431544966 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.306456226 = 26.1357761521 sum_i Sigma_oo(i)*n(i)/2= 81.6799666246 *n/2= 81.6987642567 :EORB -0.645657428278 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215976346 Ry :2S 001: 2S -59.143389879 Ry :2PP001: 2P* -50.845360546 Ry :2P 001: 2P -49.927957067 Ry :3S 001: 3S -5.808282721 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 405.180 0.000 0.000 -405.180 :1S 002: 1S -152.080810370 Ry :2S 002: 2S -11.709961869 Ry :2PP002: 2P* -8.115335594 Ry :2P 002: 2P -8.048020212 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507136598 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 782.728 0.000 0.000 -782.728 :1S 004: 1S -2844.631931027 Ry :2S 004: 2S -451.616116766 Ry :2PP004: 2P* -425.830419489 Ry :2P 004: 2P -395.465068559 Ry :3S 004: 3S -95.620998107 Ry :3PP004: 3P* -84.755037126 Ry :3P 004: 3P -78.836552927 Ry :3DD004: 3D* -59.814709951 Ry :3D 004: 3D -58.548551813 Ry :4S 004: 4S -18.326992306 Ry :4PP004: 4P* -14.330194107 Ry :4P 004: 4P -13.072444783 Ry :4DD004: 4D* -6.524078218 Ry :4D 004: 4D -6.305971335 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.211771 0.000000 14883.132288 14889.344059 :RTO002: 2 12.228397 0.000000 2355.950711 2368.179108 :RTO003: 3 15.205028 0.000000 304.047153 319.252181 :RTO004: 4 321.413292 0.000000 350518.791828 350840.205120 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7228649 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8641206 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9066089 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187700 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437919 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7346932 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8641771 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061153 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189872 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433737 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015278 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004347 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001879 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006406 :DIS : CHARGE DISTANCE ( 0.0015278 for atom 1 spin 1) 0.0006978 :BIG check (qbig,qrms,qtot) 0.509D-03 0.609D-03 0.698D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73592 DISTAN 0.0003866 :CHARG: CLM CHARGE TOTAL 6.14364 DISTAN 0.0005452 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 41 :INFO : Reduction 0.6083 Expected 0.5932 Next 0.9325 All 0.5464 :INFO : Bounds 0.134D+00 0.200D+00 0.107D+00 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 4.400 RED 0.608 PRED 0.593 NEXT 0.932 :INFO : DMIXM and Projections 0.107D+00 0.932D+00 :DIRP : |BROYD|= 0.115D-02 |PRATT|= 0.685D-03 ANGLE= 50.5 DEGREES :DIRB : |BROYD|= 0.382D-02 |PRATT|= 0.254D-02 ANGLE= 44.2 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7348889 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8642410 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060663 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189247 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433236 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552349 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 52.026 0.000 0.000 52.026 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 126.721 0.000 0.000 126.721 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 52.026 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 126.721 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 52.026000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 126.721000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE437:437. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51392E+00 :EFG001: EFG = 1.65477 *10**21 V / m**2 V20 TOT/SRF= 1.43308 -0.07461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82739 0.00000 0.00000 -0.82739 0.00000 0.00000 0.00000 -0.82739 0.00000 0.00000 -0.82739 0.00000 0.00000 0.00000 1.65477 0.00000 0.00000 1.65477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33824E+00 :EFG002: EFG = -0.44911 *10**21 V / m**2 V20 TOT/SRF= -0.38894 -0.04990 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22456 0.00000 0.00000 0.22456 0.00000 0.00000 0.00000 0.22456 0.00000 0.00000 0.22456 0.00000 0.00000 0.00000 -0.44911 0.00000 0.00000 -0.44911 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66693E+00 :EFG003: EFG = 1.22583 *10**21 V / m**2 V20 TOT/SRF= 1.06160 -0.05376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61292 0.00000 0.00000 -0.61292 0.00000 0.00000 0.00000 -0.61292 0.00000 0.00000 -0.61292 0.00000 0.00000 0.00000 1.22583 0.00000 0.00000 1.22583 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10484E+00 :EFG004: EFG = 1.17411 *10**21 V / m**2 V20 TOT/SRF= 1.01681 0.00555 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58706 0.00000 0.00000 -0.58706 0.00000 0.00000 0.00000 -0.58706 0.00000 0.00000 -0.58706 0.00000 0.00000 0.00000 1.17411 0.00000 0.00000 1.17411 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 456.844 0.000 0.000 456.844 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 911.927 0.000 0.000 911.927 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695460E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695460E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818921E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818921E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748568E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748568E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125333E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125333E-02 :DEN : DENSITY INTEGRALS = -15949.554953 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22572 -0.39846 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61699 0.22572 -0.84271 v5,v5c,v5x -1.21283 -0.39846 -0.81437 :VZERY:v0,v0c,v0x -0.76725 0.00000 -0.76725 v5,v5c,v5x -0.76725 0.00000 -0.76725 :VZERX:v0,v0c,v0x 0.35875 1.00408 -0.64533 v5,v5c,v5x 0.35875 1.00408 -0.64533 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3211025 -3.3211025 -3.3160011 -3.3160011 -3.3075828 :EIG00006: -3.3064370 -1.6910419 -1.6736104 -0.7673070 -0.6596322 :EIG00011: -0.5026610 -0.5026610 -0.4780699 -0.4676478 -0.4676478 :EIG00016: -0.3794409 -0.2209017 -0.1130794 0.2688402 0.3077317 :EIG00021: 0.3152963 0.3311038 0.3311038 0.3421953 0.3421953 :EIG00026: 0.3569247 0.3988964 0.4054784 0.4054784 0.4526550 :EIG00031: 0.4526550 0.5151601 0.5480933 0.5795697 0.5832696 :EIG00036: 0.5832696 0.6028130 0.7367414 0.7873973 0.7996100 :EIG00041: 0.7996100 0.8126201 0.8737047 0.8804919 0.8896475 :EIG00046: 0.8896475 0.8991020 0.8991020 0.9009590 0.9025022 :EIG00051: 0.9109105 0.9109105 0.9146339 0.9197213 0.9243037 :EIG00056: 0.9243037 0.9555616 0.9734082 1.0004128 1.0323791 :EIG00061: 1.0562526 1.0889597 1.1239015 1.1239015 1.1249850 :EIG00066: 1.1300680 1.1300680 1.2248646 1.2981743 1.2981743 :EIG00071: 1.3102621 1.3894552 1.4507965 1.4507965 1.4794696 :EIG00076: 1.5031254 1.5179987 1.5733665 1.6776010 1.6776010 :EIG00081: 1.7014039 1.7511236 1.7511236 1.9061360 1.9477034 :EIG00086: 1.9477034 1.9625606 1.9908253 1.9908253 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383354 0.448531 2.00000000 :BAN00029: 29 0.398920 0.453090 2.00000000 :BAN00030: 30 0.425048 0.461365 2.00000000 :BAN00031: 31 0.452655 0.475981 2.00000000 :BAN00032: 32 0.462783 0.521014 2.00000000 :BAN00033: 33 0.490176 0.548093 2.00000000 :BAN00034: 34 0.491023 0.583758 1.99910884 :BAN00035: 35 0.519129 0.583758 1.99844909 :BAN00036: 36 0.528703 0.598181 1.77829935 :BAN00037: 37 0.549436 0.707090 0.12004311 :BAN00038: 38 0.550782 0.738154 0.10409960 :BAN00039: 39 0.625554 0.787982 0.00000000 :BAN00040: 40 0.625985 0.799610 0.00000000 :BAN00041: 41 0.790691 0.877199 0.00000000 :BAN00042: 42 0.812620 0.878360 0.00000000 :BAN00043: 43 0.856730 0.884214 0.00000000 Energy to separate low and high energystates: 0.16406 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08239 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65552 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866325 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3523 6.3777 6.1059 0.0247 2.0971 4.2806 0.0000 1.2468 1.2882 1.0895 2.4814 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1876 6.0594 -3.2735 0.0909 -0.1331 0.0051 -0.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4006 0.3182 0.4110 6.0150 0.5049 0.0196 0.4422 :VZZ001: EFG INSIDE SPHERE 1 = 1.466075 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907843 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6893 0.0982 0.0102 0.5640 1.1253 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0268 -0.1478 0.0180 -0.3332 0.0014 -1.4301 0.0004 -1.9278 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.4138 1.6713 0.4119 0.0968 0.4993 0.0097 0.5052 :VZZ002: EFG INSIDE SPHERE 2 = -0.377387 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418880 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4800 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6644 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3251 0.0161 0.3696 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.296034 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446496 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1629 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6648 4.7157 -0.4825 0.0204 -0.5299 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3561 0.2883 0.3481 0.3605 0.3462 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.150640 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.430467061 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3058074083 = 26.1351214529 sum_i Sigma_oo(i)*n(i)/2= 81.6759419642 *n/2= 81.6802893663 :EORB -0.643037043688 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215950742 Ry :2S 001: 2S -59.143360645 Ry :2PP001: 2P* -50.845332369 Ry :2P 001: 2P -49.927928785 Ry :3S 001: 3S -5.808213087 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 404.970 0.000 0.000 -404.970 :1S 002: 1S -152.080786805 Ry :2S 002: 2S -11.709931181 Ry :2PP002: 2P* -8.115305538 Ry :2P 002: 2P -8.047990122 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507286637 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 784.811 0.000 0.000 -784.811 :1S 004: 1S -2844.631943162 Ry :2S 004: 2S -451.616141478 Ry :2PP004: 2P* -425.830441437 Ry :2P 004: 2P -395.465091482 Ry :3S 004: 3S -95.621046383 Ry :3PP004: 3P* -84.755084261 Ry :3P 004: 3P -78.836601171 Ry :3DD004: 3D* -59.814755083 Ry :3D 004: 3D -58.548597353 Ry :4S 004: 4S -18.327057551 Ry :4PP004: 4P* -14.330259393 Ry :4P 004: 4P -13.072510389 Ry :4DD004: 4D* -6.524143781 Ry :4D 004: 4D -6.306036958 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.212235 0.000000 14883.133029 14889.345264 :RTO002: 2 12.228581 0.000000 2355.950771 2368.179351 :RTO003: 3 15.205267 0.000000 304.047175 319.252442 :RTO004: 4 321.413583 0.000000 350518.788532 350840.202115 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7208769 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8648003 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9069120 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188804 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436927 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7348889 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8642410 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060663 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189247 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433236 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007596 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007510 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001758 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006571 :DIS : CHARGE DISTANCE ( 0.0007596 for atom 1 spin 1) 0.0005858 :BIG check (qbig,qrms,qtot) 0.253D-03 0.448D-03 0.586D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73643 DISTAN 0.0004209 :CHARG: CLM CHARGE TOTAL 6.14364 DISTAN 0.0005645 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 42 :INFO : Reduction 1.0625 Expected 0.9325 Next 0.8778 All 1.0393 :INFO : Bounds 0.103D+00 0.200D+00 0.114D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.299 RED 1.062 PRED 0.932 NEXT 0.878 :INFO : DMIXM and Projections 0.103D+00 0.878D+00 :DIRP : |BROYD|= 0.799D-03 |PRATT|= 0.701D-03 ANGLE= 36.0 DEGREES :DIRB : |BROYD|= 0.173D-02 |PRATT|= 0.254D-02 ANGLE= 47.5 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7346460 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643006 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061084 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189243 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433437 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548798 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.874 0.000 0.000 51.874 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.116 0.000 0.000 127.116 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 51.874 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.116 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 51.874000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.116000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE438:438. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51396E+00 :EFG001: EFG = 1.64426 *10**21 V / m**2 V20 TOT/SRF= 1.42397 -0.07468 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82213 0.00000 0.00000 -0.82213 0.00000 0.00000 0.00000 -0.82213 0.00000 0.00000 -0.82213 0.00000 0.00000 0.00000 1.64426 0.00000 0.00000 1.64426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33827E+00 :EFG002: EFG = -0.45129 *10**21 V / m**2 V20 TOT/SRF= -0.39083 -0.04990 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22565 0.00000 0.00000 0.22565 0.00000 0.00000 0.00000 0.22565 0.00000 0.00000 0.22565 0.00000 0.00000 0.00000 -0.45129 0.00000 0.00000 -0.45129 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66689E+00 :EFG003: EFG = 1.22541 *10**21 V / m**2 V20 TOT/SRF= 1.06124 -0.05377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61271 0.00000 0.00000 -0.61271 0.00000 0.00000 0.00000 -0.61271 0.00000 0.00000 -0.61271 0.00000 0.00000 0.00000 1.22541 0.00000 0.00000 1.22541 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10482E+00 :EFG004: EFG = 1.17171 *10**21 V / m**2 V20 TOT/SRF= 1.01473 0.00554 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58585 0.00000 0.00000 -0.58585 0.00000 0.00000 0.00000 -0.58585 0.00000 0.00000 -0.58585 0.00000 0.00000 0.00000 1.17171 0.00000 0.00000 1.17171 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 456.731 0.000 0.000 456.731 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 913.299 0.000 0.000 913.299 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693655E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693655E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816529E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816529E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748427E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748427E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125325E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125325E-02 :DEN : DENSITY INTEGRALS = -15949.556208 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22568 -0.39845 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61702 0.22568 -0.84270 v5,v5c,v5x -1.21281 -0.39845 -0.81437 :VZERY:v0,v0c,v0x -0.76724 0.00000 -0.76724 v5,v5c,v5x -0.76724 0.00000 -0.76724 :VZERX:v0,v0c,v0x 0.35874 1.00406 -0.64532 v5,v5c,v5x 0.35874 1.00406 -0.64532 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3210802 -3.3210802 -3.3159788 -3.3159788 -3.3075242 :EIG00006: -3.3063784 -1.6910607 -1.6736285 -0.7673332 -0.6596631 :EIG00011: -0.5026828 -0.5026828 -0.4780871 -0.4676686 -0.4676686 :EIG00016: -0.3794568 -0.2208760 -0.1130493 0.2688346 0.3077550 :EIG00021: 0.3152684 0.3310813 0.3310813 0.3422291 0.3422291 :EIG00026: 0.3569219 0.3989183 0.4055071 0.4055071 0.4526289 :EIG00031: 0.4526289 0.5152032 0.5481120 0.5796012 0.5833048 :EIG00036: 0.5833048 0.6028337 0.7367434 0.7874025 0.7996379 :EIG00041: 0.7996379 0.8126166 0.8737207 0.8804751 0.8896328 :EIG00046: 0.8896328 0.8990916 0.8990916 0.9009470 0.9024955 :EIG00051: 0.9108999 0.9108999 0.9146367 0.9197103 0.9242902 :EIG00056: 0.9242902 0.9555423 0.9734053 1.0003998 1.0323794 :EIG00061: 1.0562328 1.0889624 1.1239018 1.1239018 1.1249811 :EIG00066: 1.1300621 1.1300621 1.2248629 1.2981721 1.2981721 :EIG00071: 1.3102583 1.3894578 1.4507992 1.4507992 1.4794914 :EIG00076: 1.5031469 1.5180120 1.5733543 1.6776053 1.6776053 :EIG00081: 1.7014184 1.7511153 1.7511153 1.9061422 1.9477049 :EIG00086: 1.9477049 1.9625606 1.9908311 1.9908311 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383340 0.448514 2.00000000 :BAN00029: 29 0.398942 0.453066 2.00000000 :BAN00030: 30 0.425033 0.461380 2.00000000 :BAN00031: 31 0.452629 0.476010 2.00000000 :BAN00032: 32 0.462814 0.521058 2.00000000 :BAN00033: 33 0.490210 0.548112 2.00000000 :BAN00034: 34 0.491054 0.583792 1.99910253 :BAN00035: 35 0.519161 0.583792 1.99843572 :BAN00036: 36 0.528736 0.598208 1.77821999 :BAN00037: 37 0.549451 0.707110 0.12008917 :BAN00038: 38 0.550802 0.738159 0.10415259 :BAN00039: 39 0.625583 0.788002 0.00000000 :BAN00040: 40 0.626014 0.799638 0.00000000 :BAN00041: 41 0.790716 0.877183 0.00000000 :BAN00042: 42 0.812617 0.878345 0.00000000 :BAN00043: 43 0.856725 0.884206 0.00000000 Energy to separate low and high energystates: 0.16409 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08242 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65555 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866162 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3523 6.3777 6.1057 0.0247 2.0971 4.2806 0.0000 1.2466 1.2883 1.0896 2.4812 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1876 6.0594 -3.2735 0.0909 -0.1331 0.0051 -0.1680 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4006 0.3182 0.4110 6.0149 0.5049 0.0196 0.4422 :VZZ001: EFG INSIDE SPHERE 1 = 1.476760 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907811 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6893 0.0982 0.0102 0.5640 1.1253 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0268 -0.1478 0.0180 -0.3332 0.0014 -1.4302 0.0004 -1.9279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.4139 1.6713 0.4119 0.0968 0.4993 0.0097 0.5052 :VZZ002: EFG INSIDE SPHERE 2 = -0.377151 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418917 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4800 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6644 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3251 0.0161 0.3696 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.296025 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446530 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1629 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6648 4.7157 -0.4825 0.0204 -0.5299 0.0062 -0.5541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3560 0.2883 0.3481 0.3605 0.3462 0.1567 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.151200 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.429981128 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3058074083 = 26.1351214529 sum_i Sigma_oo(i)*n(i)/2= 81.6759419642 *n/2= 81.6802893663 :EORB -0.643037043688 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215913395 Ry :2S 001: 2S -59.143329262 Ry :2PP001: 2P* -50.845300392 Ry :2P 001: 2P -49.927896856 Ry :3S 001: 3S -5.808179306 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 404.941 0.000 0.000 -404.941 :1S 002: 1S -152.080737207 Ry :2S 002: 2S -11.709880670 Ry :2PP002: 2P* -8.115255127 Ry :2P 002: 2P -8.047939719 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507310075 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 785.995 0.000 0.000 -785.995 :1S 004: 1S -2844.631959426 Ry :2S 004: 2S -451.616154694 Ry :2PP004: 2P* -425.830455310 Ry :2P 004: 2P -395.465105123 Ry :3S 004: 3S -95.621054460 Ry :3PP004: 3P* -84.755092576 Ry :3P 004: 3P -78.836609284 Ry :3DD004: 3D* -59.814763816 Ry :3D 004: 3D -58.548606005 Ry :4S 004: 4S -18.327065100 Ry :4PP004: 4P* -14.330267212 Ry :4P 004: 4P -13.072518477 Ry :4DD004: 4D* -6.524152661 Ry :4D 004: 4D -6.306045945 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.212131 0.000000 14883.133010 14889.345141 :RTO002: 2 12.228358 0.000000 2355.950746 2368.179104 :RTO003: 3 15.205268 0.000000 304.047165 319.252433 :RTO004: 4 321.413160 0.000000 350518.788897 350840.202057 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211252 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8646374 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9068805 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189171 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437262 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7346460 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643006 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061084 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189243 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433437 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006370 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006874 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001695 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006444 :DIS : CHARGE DISTANCE ( 0.0006874 for atom 2 spin 1) 0.0005346 :BIG check (qbig,qrms,qtot) 0.229D-03 0.407D-03 0.535D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73627 DISTAN 0.0003716 :CHARG: CLM CHARGE TOTAL 6.14364 DISTAN 0.0005305 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 43 :INFO : Reduction 0.9117 Expected 0.8778 Next 0.6859 All 0.9355 :INFO : Bounds 0.110D+00 0.200D+00 0.146D+00 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 4.244 RED 0.912 PRED 0.878 NEXT 0.686 :INFO : DMIXM and Projections 0.110D+00 0.686D+00 :DIRP : |BROYD|= 0.582D-02 |PRATT|= 0.653D-03 ANGLE= 42.1 DEGREES :DIRB : |BROYD|= 0.110D-01 |PRATT|= 0.254D-02 ANGLE= 45.4 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7331890 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8646660 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9063531 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189302 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434563 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548754 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.790 0.000 0.000 51.790 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.304 0.000 0.000 127.304 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 51.790 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.304 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 51.790000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.304000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE439:439. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51412E+00 :EFG001: EFG = 1.56157 *10**21 V / m**2 V20 TOT/SRF= 1.35236 -0.07538 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78079 0.00000 0.00000 -0.78079 0.00000 0.00000 0.00000 -0.78079 0.00000 0.00000 -0.78079 0.00000 0.00000 0.00000 1.56157 0.00000 0.00000 1.56157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33841E+00 :EFG002: EFG = -0.46819 *10**21 V / m**2 V20 TOT/SRF= -0.40546 -0.04992 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23409 0.00000 0.00000 0.23409 0.00000 0.00000 0.00000 0.23409 0.00000 0.00000 0.23409 0.00000 0.00000 0.00000 -0.46819 0.00000 0.00000 -0.46819 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66674E+00 :EFG003: EFG = 1.22234 *10**21 V / m**2 V20 TOT/SRF= 1.05858 -0.05386 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61117 0.00000 0.00000 -0.61117 0.00000 0.00000 0.00000 -0.61117 0.00000 0.00000 -0.61117 0.00000 0.00000 0.00000 1.22234 0.00000 0.00000 1.22234 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10469E+00 :EFG004: EFG = 1.15074 *10**21 V / m**2 V20 TOT/SRF= 0.99657 0.00553 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57537 0.00000 0.00000 -0.57537 0.00000 0.00000 0.00000 -0.57537 0.00000 0.00000 -0.57537 0.00000 0.00000 0.00000 1.15074 0.00000 0.00000 1.15074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 457.615 0.000 0.000 457.615 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.665 0.000 0.000 920.665 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681255E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681255E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2800213E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2800213E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747575E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747575E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125346E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125346E-02 :DEN : DENSITY INTEGRALS = -15949.557385 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22555 -0.39855 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61712 0.22555 -0.84268 v5,v5c,v5x -1.21289 -0.39855 -0.81434 :VZERY:v0,v0c,v0x -0.76722 0.00000 -0.76722 v5,v5c,v5x -0.76722 0.00000 -0.76722 :VZERX:v0,v0c,v0x 0.35870 1.00393 -0.64523 v5,v5c,v5x 0.35870 1.00393 -0.64523 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3211342 -3.3211342 -3.3160330 -3.3160330 -3.3072404 :EIG00006: -3.3060944 -1.6911435 -1.6737082 -0.7674375 -0.6597825 :EIG00011: -0.5027791 -0.5027791 -0.4781652 -0.4677608 -0.4677608 :EIG00016: -0.3795267 -0.2207870 -0.1129261 0.2687874 0.3078531 :EIG00021: 0.3151612 0.3309905 0.3309905 0.3423565 0.3423565 :EIG00026: 0.3568736 0.3988726 0.4056099 0.4056099 0.4525255 :EIG00031: 0.4525255 0.5153988 0.5480368 0.5797505 0.5834168 :EIG00036: 0.5834168 0.6027617 0.7367522 0.7874284 0.7997480 :EIG00041: 0.7997480 0.8126132 0.8736895 0.8804052 0.8895710 :EIG00046: 0.8895710 0.8990488 0.8990488 0.9008981 0.9024735 :EIG00051: 0.9108563 0.9108563 0.9146299 0.9196714 0.9242335 :EIG00056: 0.9242335 0.9554607 0.9733927 1.0003482 1.0323957 :EIG00061: 1.0561499 1.0889643 1.1238892 1.1238892 1.1249835 :EIG00066: 1.1300257 1.1300257 1.2248553 1.2981603 1.2981603 :EIG00071: 1.3102506 1.3894521 1.4507991 1.4507991 1.4795439 :EIG00076: 1.5032336 1.5180720 1.5732989 1.6776008 1.6776008 :EIG00081: 1.7014454 1.7510803 1.7510803 1.9061702 1.9477151 :EIG00086: 1.9477151 1.9625510 1.9908445 1.9908445 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383276 0.448442 2.00000000 :BAN00029: 29 0.398896 0.452970 2.00000000 :BAN00030: 30 0.424972 0.461408 2.00000000 :BAN00031: 31 0.452525 0.476035 2.00000000 :BAN00032: 32 0.462914 0.521255 2.00000000 :BAN00033: 33 0.490301 0.548037 2.00000000 :BAN00034: 34 0.491124 0.583900 1.99905480 :BAN00035: 35 0.519218 0.583900 1.99862688 :BAN00036: 36 0.528846 0.598343 1.77721393 :BAN00037: 37 0.549439 0.707174 0.12051571 :BAN00038: 38 0.550814 0.738170 0.10458868 :BAN00039: 39 0.625606 0.788086 0.00000000 :BAN00040: 40 0.626038 0.799748 0.00000000 :BAN00041: 41 0.790816 0.877120 0.00000000 :BAN00042: 42 0.812613 0.878282 0.00000000 :BAN00043: 43 0.856707 0.884174 0.00000000 Energy to separate low and high energystates: 0.16416 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08254 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65565 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.865936 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3522 6.3777 6.1055 0.0247 2.0970 4.2806 0.0000 1.2457 1.2891 1.0903 2.4804 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1875 6.0594 -3.2734 0.0909 -0.1329 0.0051 -0.1679 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4006 0.3182 0.4110 6.0147 0.5050 0.0196 0.4422 :VZZ001: EFG INSIDE SPHERE 1 = 1.568664 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907463 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6890 0.0982 0.0102 0.5639 1.1251 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0267 -0.1477 0.0180 -0.3331 0.0014 -1.4303 0.0004 -1.9283 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.4139 1.6711 0.4119 0.0968 0.4994 0.0097 0.5053 :VZZ002: EFG INSIDE SPHERE 2 = -0.372943 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419022 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5469 0.0310 -0.6224 0.0092 -0.6560 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3117 0.3251 0.0161 0.3697 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.296413 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446668 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1629 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6649 4.7157 -0.4826 0.0204 -0.5300 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3561 0.2883 0.3481 0.3606 0.3463 0.1567 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.157573 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.429948410 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3058074083 = 26.1351214529 sum_i Sigma_oo(i)*n(i)/2= 81.6759419642 *n/2= 81.6802893663 :EORB -0.643037043688 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215881610 Ry :2S 001: 2S -59.143331152 Ry :2PP001: 2P* -50.845299567 Ry :2P 001: 2P -49.927896232 Ry :3S 001: 3S -5.808127182 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 406.034 0.000 0.000 -406.034 :1S 002: 1S -152.080485551 Ry :2S 002: 2S -11.709625722 Ry :2PP002: 2P* -8.115000655 Ry :2P 002: 2P -8.047685301 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507374349 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.384 0.000 0.000 -792.384 :1S 004: 1S -2844.632046971 Ry :2S 004: 2S -451.616222377 Ry :2PP004: 2P* -425.830527216 Ry :2P 004: 2P -395.465175535 Ry :3S 004: 3S -95.621088713 Ry :3PP004: 3P* -84.755128405 Ry :3P 004: 3P -78.836643721 Ry :3DD004: 3D* -59.814802371 Ry :3D 004: 3D -58.548644021 Ry :4S 004: 4S -18.327090683 Ry :4PP004: 4P* -14.330294186 Ry :4P 004: 4P -13.072546732 Ry :4DD004: 4D* -6.524184962 Ry :4D 004: 4D -6.306078767 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.211675 0.000000 14883.133676 14889.345351 :RTO002: 2 12.227084 0.000000 2355.950576 2368.177660 :RTO003: 3 15.205193 0.000000 304.047096 319.252288 :RTO004: 4 321.410760 0.000000 350518.791574 350840.202334 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7217882 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644110 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065325 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190215 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438645 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7331890 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8646660 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9063531 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189302 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434563 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003660 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001870 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001285 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005936 :DIS : CHARGE DISTANCE ( 0.0005936 for atom 4 spin 1) 0.0003188 :BIG check (qbig,qrms,qtot) 0.198D-03 0.259D-03 0.319D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73511 DISTAN 0.0002658 :CHARG: CLM CHARGE TOTAL 6.14365 DISTAN 0.0003276 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 44 :INFO : Reduction 0.6682 Expected 0.6859 Next 0.6812 All 0.6243 :INFO : Bounds 0.177D+00 0.200D+00 0.147D+00 0.147D+00 :DIRM : MEMORY 8/8 RESCALE 4.154 RED 0.668 PRED 0.686 NEXT 0.681 :INFO : DMIXM and Projections 0.147D+00 0.681D+00 :DIRP : |BROYD|= 0.141D-02 |PRATT|= 0.609D-03 ANGLE= 39.9 DEGREES :DIRB : |BROYD|= 0.398D-02 |PRATT|= 0.211D-02 ANGLE= 24.3 DEGREES MSEC1 MIXING SCHEME WITH 0.147 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7326615 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645543 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064712 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190017 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436421 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548620 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.581 0.000 0.000 51.581 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 128.281 0.000 0.000 128.281 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 51.581 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.281 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 51.581000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.281000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE440:440. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51417E+00 :EFG001: EFG = 1.53002 *10**21 V / m**2 V20 TOT/SRF= 1.32504 -0.07520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76501 0.00000 0.00000 -0.76501 0.00000 0.00000 0.00000 -0.76501 0.00000 0.00000 -0.76501 0.00000 0.00000 0.00000 1.53002 0.00000 0.00000 1.53002 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33842E+00 :EFG002: EFG = -0.46771 *10**21 V / m**2 V20 TOT/SRF= -0.40505 -0.05001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23385 0.00000 0.00000 0.23385 0.00000 0.00000 0.00000 0.23385 0.00000 0.00000 0.23385 0.00000 0.00000 0.00000 -0.46771 0.00000 0.00000 -0.46771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66671E+00 :EFG003: EFG = 1.22081 *10**21 V / m**2 V20 TOT/SRF= 1.05725 -0.05377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61040 0.00000 0.00000 -0.61040 0.00000 0.00000 0.00000 -0.61040 0.00000 0.00000 -0.61040 0.00000 0.00000 0.00000 1.22081 0.00000 0.00000 1.22081 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10466E+00 :EFG004: EFG = 1.15685 *10**21 V / m**2 V20 TOT/SRF= 1.00186 0.00543 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57843 0.00000 0.00000 -0.57843 0.00000 0.00000 0.00000 -0.57843 0.00000 0.00000 -0.57843 0.00000 0.00000 0.00000 1.15685 0.00000 0.00000 1.15685 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 456.092 0.000 0.000 456.092 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.965 0.000 0.000 918.965 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682743E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682743E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2798546E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2798546E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747794E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747794E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125339E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125339E-02 :DEN : DENSITY INTEGRALS = -15949.592022 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22557 -0.39846 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61710 0.22557 -0.84267 v5,v5c,v5x -1.21281 -0.39846 -0.81435 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35866 1.00388 -0.64522 v5,v5c,v5x 0.35866 1.00388 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3211708 -3.3211708 -3.3160700 -3.3160700 -3.3071752 :EIG00006: -3.3060291 -1.6910729 -1.6736352 -0.7674182 -0.6597735 :EIG00011: -0.5027422 -0.5027422 -0.4781033 -0.4677206 -0.4677206 :EIG00016: -0.3794752 -0.2207353 -0.1128998 0.2687844 0.3078648 :EIG00021: 0.3151555 0.3310007 0.3310007 0.3423757 0.3423757 :EIG00026: 0.3568782 0.3988589 0.4056377 0.4056377 0.4525395 :EIG00031: 0.4525395 0.5154232 0.5480020 0.5797556 0.5834405 :EIG00036: 0.5834405 0.6027220 0.7367577 0.7874552 0.7997570 :EIG00041: 0.7997570 0.8126707 0.8737012 0.8805508 0.8897123 :EIG00046: 0.8897123 0.8991981 0.8991981 0.9010453 0.9025966 :EIG00051: 0.9110221 0.9110221 0.9146801 0.9198170 0.9243895 :EIG00056: 0.9243895 0.9554589 0.9735329 1.0003756 1.0324895 :EIG00061: 1.0561636 1.0889847 1.1239092 1.1239092 1.1249801 :EIG00066: 1.1300692 1.1300692 1.2248670 1.2981816 1.2981816 :EIG00071: 1.3102647 1.3894768 1.4508171 1.4508171 1.4795577 :EIG00076: 1.5032521 1.5180743 1.5733025 1.6776184 1.6776184 :EIG00081: 1.7014982 1.7510834 1.7510834 1.9061644 1.9477078 :EIG00086: 1.9477078 1.9625702 1.9908684 1.9908684 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383288 0.448453 2.00000000 :BAN00029: 29 0.398883 0.452982 2.00000000 :BAN00030: 30 0.424988 0.461422 2.00000000 :BAN00031: 31 0.452539 0.476033 2.00000000 :BAN00032: 32 0.462928 0.521283 2.00000000 :BAN00033: 33 0.490316 0.548002 2.00000000 :BAN00034: 34 0.491134 0.583924 1.99909588 :BAN00035: 35 0.519219 0.583924 1.99841480 :BAN00036: 36 0.528852 0.598347 1.77725289 :BAN00037: 37 0.549418 0.707173 0.12057944 :BAN00038: 38 0.550798 0.738174 0.10465699 :BAN00039: 39 0.625599 0.788102 0.00000000 :BAN00040: 40 0.626032 0.799757 0.00000000 :BAN00041: 41 0.790828 0.877256 0.00000000 :BAN00042: 42 0.812671 0.878421 0.00000000 :BAN00043: 43 0.856802 0.884297 0.00000000 Energy to separate low and high energystates: 0.16419 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08254 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65565 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.865951 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3522 6.3776 6.1056 0.0247 2.0970 4.2806 0.0000 1.2455 1.2893 1.0906 2.4802 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1874 6.0594 -3.2734 0.0909 -0.1329 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4006 0.3182 0.4110 6.0147 0.5050 0.0196 0.4423 :VZZ001: EFG INSIDE SPHERE 1 = 1.598616 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907402 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6890 0.0982 0.0102 0.5639 1.1251 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0267 -0.1476 0.0179 -0.3333 0.0014 -1.4301 0.0004 -1.9282 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.4139 1.6711 0.4119 0.0968 0.4994 0.0097 0.5053 :VZZ002: EFG INSIDE SPHERE 2 = -0.372665 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418999 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5469 0.0310 -0.6224 0.0092 -0.6560 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3117 0.3251 0.0161 0.3697 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.297053 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446527 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3810 0.1629 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6648 4.7156 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3561 0.2883 0.3481 0.3606 0.3463 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.154651 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.428602716 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3058074083 = 26.1351214529 sum_i Sigma_oo(i)*n(i)/2= 81.6759419642 *n/2= 81.6802893663 :EORB -0.643037043688 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215762058 Ry :2S 001: 2S -59.143294193 Ry :2PP001: 2P* -50.845252856 Ry :2P 001: 2P -49.927850395 Ry :3S 001: 3S -5.808132013 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 404.978 0.000 0.000 -404.978 :1S 002: 1S -152.080305949 Ry :2S 002: 2S -11.709523631 Ry :2PP002: 2P* -8.114892339 Ry :2P 002: 2P -8.047577283 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507303956 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.972 0.000 0.000 -790.972 :1S 004: 1S -2844.631655539 Ry :2S 004: 2S -451.615838414 Ry :2PP004: 2P* -425.830141607 Ry :2P 004: 2P -395.464790520 Ry :3S 004: 3S -95.620730492 Ry :3PP004: 3P* -84.754768602 Ry :3P 004: 3P -78.836286195 Ry :3DD004: 3D* -59.814439827 Ry :3D 004: 3D -58.548282138 Ry :4S 004: 4S -18.326827023 Ry :4PP004: 4P* -14.330036179 Ry :4P 004: 4P -13.072296062 Ry :4DD004: 4D* -6.523949999 Ry :4D 004: 4D -6.305846316 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.211585 0.000000 14883.132659 14889.344243 :RTO002: 2 12.226723 0.000000 2355.949928 2368.176651 :RTO003: 3 15.204983 0.000000 304.047042 319.252025 :RTO004: 4 321.402584 0.000000 350518.780716 350840.183300 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7222075 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644261 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064707 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189994 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437232 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7326615 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645543 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064712 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190017 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436421 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003425 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000478 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000164 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002402 :DIS : CHARGE DISTANCE ( 0.0003425 for atom 1 spin 1) 0.0001617 :BIG check (qbig,qrms,qtot) 0.114D-03 0.149D-03 0.162D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73442 DISTAN 0.0001736 :CHARG: CLM CHARGE TOTAL 6.14365 DISTAN 0.0002196 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 45 :INFO : Reduction 0.6617 Expected 0.6812 Next 0.6062 All 0.6689 :INFO : Bounds 0.219D+00 0.200D+00 0.165D+00 0.165D+00 :DIRM : MEMORY 8/8 RESCALE 4.077 RED 0.662 PRED 0.681 NEXT 0.606 :INFO : DMIXM and Projections 0.165D+00 0.606D+00 :DIRP : |BROYD|= 0.203D-02 |PRATT|= 0.438D-03 ANGLE= 38.7 DEGREES :DIRB : |BROYD|= 0.415D-02 |PRATT|= 0.158D-02 ANGLE= 38.6 DEGREES MSEC1 MIXING SCHEME WITH 0.165 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7325439 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643728 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065213 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190603 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437736 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548585 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 51.114 0.000 0.000 51.114 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.993 0.000 0.000 127.993 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 51.114 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.993 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 51.114000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.993000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE441:441. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51419E+00 :EFG001: EFG = 1.51489 *10**21 V / m**2 V20 TOT/SRF= 1.31194 -0.07490 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75745 0.00000 0.00000 -0.75745 0.00000 0.00000 0.00000 -0.75745 0.00000 0.00000 -0.75745 0.00000 0.00000 0.00000 1.51489 0.00000 0.00000 1.51489 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33841E+00 :EFG002: EFG = -0.46394 *10**21 V / m**2 V20 TOT/SRF= -0.40178 -0.05011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23197 0.00000 0.00000 0.23197 0.00000 0.00000 0.00000 0.23197 0.00000 0.00000 0.23197 0.00000 0.00000 0.00000 -0.46394 0.00000 0.00000 -0.46394 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66670E+00 :EFG003: EFG = 1.21989 *10**21 V / m**2 V20 TOT/SRF= 1.05645 -0.05367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60994 0.00000 0.00000 -0.60994 0.00000 0.00000 0.00000 -0.60994 0.00000 0.00000 -0.60994 0.00000 0.00000 0.00000 1.21989 0.00000 0.00000 1.21989 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10466E+00 :EFG004: EFG = 1.16653 *10**21 V / m**2 V20 TOT/SRF= 1.01024 0.00535 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58326 0.00000 0.00000 -0.58326 0.00000 0.00000 0.00000 -0.58326 0.00000 0.00000 -0.58326 0.00000 0.00000 0.00000 1.16653 0.00000 0.00000 1.16653 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 454.631 0.000 0.000 454.631 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.072 0.000 0.000 916.072 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686625E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686625E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2799820E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2799820E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748261E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748261E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125390E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125390E-02 :DEN : DENSITY INTEGRALS = -15949.620253 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22561 -0.39836 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61706 0.22561 -0.84267 v5,v5c,v5x -1.21274 -0.39836 -0.81438 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35864 1.00387 -0.64523 v5,v5c,v5x 0.35864 1.00387 -0.64523 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3211840 -3.3211840 -3.3160835 -3.3160835 -3.3071421 :EIG00006: -3.3059960 -1.6910023 -1.6735631 -0.7673899 -0.6597535 :EIG00011: -0.5026977 -0.5026977 -0.4780389 -0.4676739 -0.4676739 :EIG00016: -0.3794227 -0.2207089 -0.1129030 0.2687873 0.3078620 :EIG00021: 0.3151623 0.3310195 0.3310195 0.3423738 0.3423738 :EIG00026: 0.3568888 0.3988594 0.4056436 0.4056436 0.4525627 :EIG00031: 0.4525627 0.5154240 0.5479893 0.5797440 0.5834518 :EIG00036: 0.5834518 0.6027061 0.7367587 0.7874745 0.7997493 :EIG00041: 0.7997493 0.8127154 0.8737201 0.8806806 0.8898362 :EIG00046: 0.8898362 0.8993263 0.8993263 0.9011725 0.9026992 :EIG00051: 0.9111643 0.9111643 0.9147255 0.9199411 0.9245249 :EIG00056: 0.9245249 0.9554685 0.9736496 1.0004049 1.0325611 :EIG00061: 1.0561863 1.0890003 1.1239267 1.1239267 1.1249732 :EIG00066: 1.1301102 1.1301102 1.2248791 1.2981991 1.2981991 :EIG00071: 1.3102742 1.3894981 1.4508303 1.4508303 1.4795599 :EIG00076: 1.5032495 1.5180655 1.5733155 1.6776355 1.6776355 :EIG00081: 1.7015404 1.7510890 1.7510890 1.9061519 1.9476979 :EIG00086: 1.9476979 1.9625891 1.9908862 1.9908862 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383306 0.448471 2.00000000 :BAN00029: 29 0.398883 0.453002 2.00000000 :BAN00030: 30 0.425008 0.461432 2.00000000 :BAN00031: 31 0.452563 0.476035 2.00000000 :BAN00032: 32 0.462932 0.521286 2.00000000 :BAN00033: 33 0.490323 0.547989 2.00000000 :BAN00034: 34 0.491141 0.583936 1.99906997 :BAN00035: 35 0.519219 0.583936 1.99836072 :BAN00036: 36 0.528847 0.598334 1.77731919 :BAN00037: 37 0.549403 0.707164 0.12058390 :BAN00038: 38 0.550786 0.738174 0.10466623 :BAN00039: 39 0.625598 0.788103 0.00000000 :BAN00040: 40 0.626031 0.799749 0.00000000 :BAN00041: 41 0.790824 0.877377 0.00000000 :BAN00042: 42 0.812715 0.878544 0.00000000 :BAN00043: 43 0.856881 0.884402 0.00000000 Energy to separate low and high energystates: 0.16420 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08253 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65565 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.865898 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3522 6.3776 6.1055 0.0247 2.0970 4.2806 0.0000 1.2455 1.2893 1.0907 2.4800 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1874 6.0594 -3.2734 0.0908 -0.1329 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4006 0.3182 0.4110 6.0147 0.5050 0.0196 0.4423 :VZZ001: EFG INSIDE SPHERE 1 = 1.613915 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907450 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6891 0.0982 0.0102 0.5639 1.1252 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0268 -0.1476 0.0179 -0.3335 0.0014 -1.4299 0.0004 -1.9279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.4139 1.6711 0.4119 0.0968 0.4994 0.0097 0.5053 :VZZ002: EFG INSIDE SPHERE 2 = -0.373063 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418987 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3116 0.3251 0.0161 0.3697 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.297535 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446390 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3810 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7155 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3561 0.2884 0.3481 0.3606 0.3463 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.150614 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.427333844 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3058074083 = 26.1351214529 sum_i Sigma_oo(i)*n(i)/2= 81.6759419642 *n/2= 81.6802893663 :EORB -0.643037043688 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215600303 Ry :2S 001: 2S -59.143217629 Ry :2PP001: 2P* -50.845165683 Ry :2P 001: 2P -49.927764183 Ry :3S 001: 3S -5.808129522 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 403.890 0.000 0.000 -403.890 :1S 002: 1S -152.080207391 Ry :2S 002: 2S -11.709492164 Ry :2PP002: 2P* -8.114855451 Ry :2P 002: 2P -8.047540634 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507259059 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 788.542 0.000 0.000 -788.542 :1S 004: 1S -2844.631346457 Ry :2S 004: 2S -451.615533087 Ry :2PP004: 2P* -425.829835477 Ry :2P 004: 2P -395.464484687 Ry :3S 004: 3S -95.620441539 Ry :3PP004: 3P* -84.754478584 Ry :3P 004: 3P -78.835997800 Ry :3DD004: 3D* -59.814147958 Ry :3D 004: 3D -58.547990726 Ry :4S 004: 4S -18.326609699 Ry :4PP004: 4P* -14.329823159 Ry :4P 004: 4P -13.072088625 Ry :4DD004: 4D* -6.523754507 Ry :4D 004: 4D -6.305652735 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.211575 0.000000 14883.131061 14889.342636 :RTO002: 2 12.226682 0.000000 2355.949420 2368.176103 :RTO003: 3 15.204867 0.000000 304.047033 319.251900 :RTO004: 4 321.396285 0.000000 350518.772965 350840.169250 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7225160 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643730 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065195 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189869 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435854 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7325439 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643728 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065213 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190603 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437736 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002177 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000098 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000610 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001340 :DIS : CHARGE DISTANCE ( 0.0002177 for atom 1 spin 1) 0.0001056 :BIG check (qbig,qrms,qtot) 0.726D-04 0.930D-04 0.106D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73392 DISTAN 0.0000965 :CHARG: CLM CHARGE TOTAL 6.14366 DISTAN 0.0001556 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 46 :INFO : Reduction 0.6368 Expected 0.6062 Next 0.4144 All 0.6980 :INFO : Bounds 0.236D+00 0.200D+00 0.241D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.062 RED 0.637 PRED 0.606 NEXT 0.414 :INFO : DMIXM and Projections 0.200D+00 0.414D+00 :DIRP : |BROYD|= 0.666D-03 |PRATT|= 0.294D-03 ANGLE= 68.8 DEGREES :DIRB : |BROYD|= 0.297D-02 |PRATT|= 0.134D-02 ANGLE= 31.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7328757 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643216 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064840 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190451 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437114 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548553 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.741 0.000 0.000 50.741 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.530 0.000 0.000 127.530 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.741 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.530 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.741000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.530000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE442:442. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51418E+00 :EFG001: EFG = 1.51123 *10**21 V / m**2 V20 TOT/SRF= 1.30876 -0.07492 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75562 0.00000 0.00000 -0.75562 0.00000 0.00000 0.00000 -0.75562 0.00000 0.00000 -0.75562 0.00000 0.00000 0.00000 1.51123 0.00000 0.00000 1.51123 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33839E+00 :EFG002: EFG = -0.46348 *10**21 V / m**2 V20 TOT/SRF= -0.40138 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23174 0.00000 0.00000 0.23174 0.00000 0.00000 0.00000 0.23174 0.00000 0.00000 0.23174 0.00000 0.00000 0.00000 -0.46348 0.00000 0.00000 -0.46348 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66671E+00 :EFG003: EFG = 1.21967 *10**21 V / m**2 V20 TOT/SRF= 1.05626 -0.05367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60983 0.00000 0.00000 -0.60983 0.00000 0.00000 0.00000 -0.60983 0.00000 0.00000 -0.60983 0.00000 0.00000 0.00000 1.21967 0.00000 0.00000 1.21967 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10466E+00 :EFG004: EFG = 1.16510 *10**21 V / m**2 V20 TOT/SRF= 1.00900 0.00535 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58255 0.00000 0.00000 -0.58255 0.00000 0.00000 0.00000 -0.58255 0.00000 0.00000 -0.58255 0.00000 0.00000 0.00000 1.16510 0.00000 0.00000 1.16510 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 454.995 0.000 0.000 454.995 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.029 0.000 0.000 916.029 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687725E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687725E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2799266E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2799266E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748567E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748567E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125573E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125573E-02 :DEN : DENSITY INTEGRALS = -15949.610941 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22561 -0.39838 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61706 0.22561 -0.84268 v5,v5c,v5x -1.21276 -0.39838 -0.81438 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35864 1.00388 -0.64524 v5,v5c,v5x 0.35864 1.00388 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3211942 -3.3211942 -3.3160937 -3.3160937 -3.3070887 :EIG00006: -3.3059425 -1.6910241 -1.6735855 -0.7674041 -0.6597691 :EIG00011: -0.5027124 -0.5027124 -0.4780536 -0.4676896 -0.4676896 :EIG00016: -0.3794385 -0.2207265 -0.1129195 0.2687783 0.3078701 :EIG00021: 0.3151514 0.3310075 0.3310075 0.3423730 0.3423730 :EIG00026: 0.3568783 0.3988406 0.4056336 0.4056336 0.4525486 :EIG00031: 0.4525486 0.5154513 0.5479684 0.5797667 0.5834618 :EIG00036: 0.5834618 0.6026870 0.7367539 0.7874726 0.7997517 :EIG00041: 0.7997517 0.8126958 0.8737053 0.8806403 0.8897947 :EIG00046: 0.8897947 0.8992849 0.8992849 0.9011305 0.9026644 :EIG00051: 0.9111191 0.9111191 0.9147192 0.9199002 0.9244798 :EIG00056: 0.9244798 0.9554628 0.9736131 1.0003942 1.0325339 :EIG00061: 1.0561775 1.0889925 1.1239180 1.1239180 1.1249691 :EIG00066: 1.1300967 1.1300967 1.2248809 1.2981900 1.2981900 :EIG00071: 1.3102649 1.3894909 1.4508215 1.4508215 1.4795472 :EIG00076: 1.5032370 1.5180651 1.5733185 1.6776334 1.6776334 :EIG00081: 1.7015325 1.7510828 1.7510828 1.9061459 1.9476957 :EIG00086: 1.9476957 1.9625894 1.9908812 1.9908812 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383294 0.448460 2.00000000 :BAN00029: 29 0.398864 0.452987 2.00000000 :BAN00030: 30 0.425000 0.461432 2.00000000 :BAN00031: 31 0.452549 0.476029 2.00000000 :BAN00032: 32 0.462942 0.521314 2.00000000 :BAN00033: 33 0.490332 0.547968 2.00000000 :BAN00034: 34 0.491146 0.583946 1.99907652 :BAN00035: 35 0.519220 0.583946 1.99837371 :BAN00036: 36 0.528857 0.598351 1.77712126 :BAN00037: 37 0.549393 0.707165 0.12067324 :BAN00038: 38 0.550780 0.738169 0.10475527 :BAN00039: 39 0.625596 0.788101 0.00000000 :BAN00040: 40 0.626029 0.799752 0.00000000 :BAN00041: 41 0.790826 0.877339 0.00000000 :BAN00042: 42 0.812696 0.878504 0.00000000 :BAN00043: 43 0.856855 0.884367 0.00000000 Energy to separate low and high energystates: 0.16418 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08255 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65566 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.865782 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3522 6.3776 6.1054 0.0247 2.0970 4.2806 0.0000 1.2453 1.2895 1.0908 2.4799 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1875 6.0594 -3.2734 0.0908 -0.1329 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4006 0.3182 0.4110 6.0146 0.5050 0.0196 0.4423 :VZZ001: EFG INSIDE SPHERE 1 = 1.632302 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907517 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6891 0.0982 0.0102 0.5639 1.1252 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0268 -0.1477 0.0179 -0.3334 0.0014 -1.4300 0.0004 -1.9279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.4139 1.6712 0.4119 0.0968 0.4994 0.0097 0.5053 :VZZ002: EFG INSIDE SPHERE 2 = -0.372253 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419031 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3117 0.3251 0.0161 0.3697 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.297505 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446428 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7155 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3561 0.2884 0.3481 0.3606 0.3463 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.150208 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.427757990 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3058074083 = 26.1351214529 sum_i Sigma_oo(i)*n(i)/2= 81.6759419642 *n/2= 81.6802893663 :EORB -0.643037043688 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215503381 Ry :2S 001: 2S -59.143155780 Ry :2PP001: 2P* -50.845099154 Ry :2P 001: 2P -49.927698083 Ry :3S 001: 3S -5.808116791 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 404.170 0.000 0.000 -404.170 :1S 002: 1S -152.080255463 Ry :2S 002: 2S -11.709533229 Ry :2PP002: 2P* -8.114897079 Ry :2P 002: 2P -8.047582220 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507322065 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 788.589 0.000 0.000 -788.589 :1S 004: 1S -2844.631495591 Ry :2S 004: 2S -451.615669025 Ry :2PP004: 2P* -425.829974325 Ry :2P 004: 2P -395.464622509 Ry :3S 004: 3S -95.620550839 Ry :3PP004: 3P* -84.754589239 Ry :3P 004: 3P -78.836106983 Ry :3DD004: 3D* -59.814260946 Ry :3D 004: 3D -58.548103210 Ry :4S 004: 4S -18.326682719 Ry :4PP004: 4P* -14.329894659 Ry :4P 004: 4P -13.072157975 Ry :4DD004: 4D* -6.523819626 Ry :4D 004: 4D -6.305717138 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.211551 0.000000 14883.130058 14889.341609 :RTO002: 2 12.226821 0.000000 2355.949528 2368.176349 :RTO003: 3 15.205002 0.000000 304.047092 319.252094 :RTO004: 4 321.398404 0.000000 350518.778755 350840.177160 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7224495 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8642571 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065860 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190312 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436238 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7328757 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643216 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064840 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190451 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437114 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001438 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000903 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000593 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000923 :DIS : CHARGE DISTANCE ( 0.0001438 for atom 1 spin 1) 0.0000964 :BIG check (qbig,qrms,qtot) 0.479D-04 0.715D-04 0.964D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73383 DISTAN 0.0001017 :CHARG: CLM CHARGE TOTAL 6.14366 DISTAN 0.0000937 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 47 :INFO : Reduction 0.8583 Expected 0.4144 Next 0.4777 All 0.6297 :INFO : Bounds 0.318D+00 0.200D+00 0.209D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.901 RED 0.858 PRED 0.414 NEXT 0.478 :INFO : DMIXM and Projections 0.200D+00 0.478D+00 :DIRP : |BROYD|= 0.213D-03 |PRATT|= 0.298D-03 ANGLE= 39.9 DEGREES :DIRB : |BROYD|= 0.719D-03 |PRATT|= 0.840D-03 ANGLE= 53.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7329507 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643021 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064853 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190427 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436946 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548524 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.825 0.000 0.000 50.825 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.440 0.000 0.000 127.440 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.825 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.440 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.825000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.440000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE443:443. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51418E+00 :EFG001: EFG = 1.51614 *10**21 V / m**2 V20 TOT/SRF= 1.31302 -0.07492 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75807 0.00000 0.00000 -0.75807 0.00000 0.00000 0.00000 -0.75807 0.00000 0.00000 -0.75807 0.00000 0.00000 0.00000 1.51614 0.00000 0.00000 1.51614 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33840E+00 :EFG002: EFG = -0.46314 *10**21 V / m**2 V20 TOT/SRF= -0.40109 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23157 0.00000 0.00000 0.23157 0.00000 0.00000 0.00000 0.23157 0.00000 0.00000 0.23157 0.00000 0.00000 0.00000 -0.46314 0.00000 0.00000 -0.46314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66671E+00 :EFG003: EFG = 1.21981 *10**21 V / m**2 V20 TOT/SRF= 1.05639 -0.05367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60991 0.00000 0.00000 -0.60991 0.00000 0.00000 0.00000 -0.60991 0.00000 0.00000 -0.60991 0.00000 0.00000 0.00000 1.21981 0.00000 0.00000 1.21981 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10466E+00 :EFG004: EFG = 1.16334 *10**21 V / m**2 V20 TOT/SRF= 1.00748 0.00535 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58167 0.00000 0.00000 -0.58167 0.00000 0.00000 0.00000 -0.58167 0.00000 0.00000 -0.58167 0.00000 0.00000 0.00000 1.16334 0.00000 0.00000 1.16334 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 454.927 0.000 0.000 454.927 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.190 0.000 0.000 916.190 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688373E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688373E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2799380E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2799380E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748572E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748572E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125593E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125593E-02 :DEN : DENSITY INTEGRALS = -15949.610149 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22561 -0.39839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61707 0.22561 -0.84268 v5,v5c,v5x -1.21277 -0.39839 -0.81438 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35865 1.00389 -0.64524 v5,v5c,v5x 0.35865 1.00389 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3212091 -3.3212091 -3.3161086 -3.3161086 -3.3071014 :EIG00006: -3.3059552 -1.6910260 -1.6735875 -0.7674015 -0.6597648 :EIG00011: -0.5027127 -0.5027127 -0.4780551 -0.4676901 -0.4676901 :EIG00016: -0.3794383 -0.2207242 -0.1129165 0.2687795 0.3078704 :EIG00021: 0.3151551 0.3310105 0.3310105 0.3423696 0.3423696 :EIG00026: 0.3568782 0.3988314 0.4056331 0.4056331 0.4525516 :EIG00031: 0.4525516 0.5154442 0.5479563 0.5797621 0.5834542 :EIG00036: 0.5834542 0.6026737 0.7367556 0.7874715 0.7997486 :EIG00041: 0.7997486 0.8126957 0.8736992 0.8806369 0.8897920 :EIG00046: 0.8897920 0.8992816 0.8992816 0.9011272 0.9026618 :EIG00051: 0.9111150 0.9111150 0.9147198 0.9198967 0.9244766 :EIG00056: 0.9244766 0.9554639 0.9736099 1.0003948 1.0325331 :EIG00061: 1.0561782 1.0889929 1.1239199 1.1239199 1.1249714 :EIG00066: 1.1300976 1.1300976 1.2248825 1.2981917 1.2981917 :EIG00071: 1.3102667 1.3894921 1.4508233 1.4508233 1.4795466 :EIG00076: 1.5032400 1.5180670 1.5733206 1.6776335 1.6776335 :EIG00081: 1.7015334 1.7510852 1.7510852 1.9061467 1.9476980 :EIG00086: 1.9476980 1.9625911 1.9908827 1.9908827 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383295 0.448462 2.00000000 :BAN00029: 29 0.398855 0.452990 2.00000000 :BAN00030: 30 0.425001 0.461429 2.00000000 :BAN00031: 31 0.452552 0.476020 2.00000000 :BAN00032: 32 0.462935 0.521307 2.00000000 :BAN00033: 33 0.490323 0.547956 2.00000000 :BAN00034: 34 0.491137 0.583938 1.99907986 :BAN00035: 35 0.519210 0.583938 1.99838044 :BAN00036: 36 0.528849 0.598348 1.77711530 :BAN00037: 37 0.549388 0.707162 0.12067307 :BAN00038: 38 0.550774 0.738170 0.10475133 :BAN00039: 39 0.625585 0.788099 0.00000000 :BAN00040: 40 0.626018 0.799749 0.00000000 :BAN00041: 41 0.790822 0.877336 0.00000000 :BAN00042: 42 0.812696 0.878501 0.00000000 :BAN00043: 43 0.856853 0.884364 0.00000000 Energy to separate low and high energystates: 0.16418 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08254 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65565 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.865883 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3522 6.3776 6.1055 0.0247 2.0970 4.2806 0.0000 1.2453 1.2895 1.0909 2.4799 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1875 6.0594 -3.2734 0.0908 -0.1329 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4006 0.3182 0.4110 6.0147 0.5050 0.0196 0.4423 :VZZ001: EFG INSIDE SPHERE 1 = 1.632583 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907483 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6891 0.0982 0.0102 0.5639 1.1252 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0268 -0.1477 0.0179 -0.3334 0.0014 -1.4300 0.0004 -1.9279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.4139 1.6712 0.4119 0.0968 0.4994 0.0097 0.5053 :VZZ002: EFG INSIDE SPHERE 2 = -0.372132 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419017 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3117 0.3251 0.0161 0.3697 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.297493 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446431 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7155 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3561 0.2884 0.3481 0.3606 0.3463 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.150053 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.427993315 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3058074083 = 26.1351214529 sum_i Sigma_oo(i)*n(i)/2= 81.6759419642 *n/2= 81.6802893663 :EORB -0.643037043688 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215543938 Ry :2S 001: 2S -59.143186970 Ry :2PP001: 2P* -50.845131703 Ry :2P 001: 2P -49.927730508 Ry :3S 001: 3S -5.808131686 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 404.082 0.000 0.000 -404.082 :1S 002: 1S -152.080248166 Ry :2S 002: 2S -11.709527168 Ry :2PP002: 2P* -8.114890893 Ry :2P 002: 2P -8.047576040 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507311186 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 788.755 0.000 0.000 -788.755 :1S 004: 1S -2844.631485233 Ry :2S 004: 2S -451.615662580 Ry :2PP004: 2P* -425.829967049 Ry :2P 004: 2P -395.464615528 Ry :3S 004: 3S -95.620551206 Ry :3PP004: 3P* -84.754589276 Ry :3P 004: 3P -78.836107335 Ry :3DD004: 3D* -59.814260421 Ry :3D 004: 3D -58.548102802 Ry :4S 004: 4S -18.326687551 Ry :4PP004: 4P* -14.329899462 Ry :4P 004: 4P -13.072162821 Ry :4DD004: 4D* -6.523824369 Ry :4D 004: 4D -6.305721884 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.211555 0.000000 14883.130449 14889.342004 :RTO002: 2 12.226796 0.000000 2355.949520 2368.176315 :RTO003: 3 15.204983 0.000000 304.047081 319.252064 :RTO004: 4 321.398702 0.000000 350518.777909 350840.176612 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7223378 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643581 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065522 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190172 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436267 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7329507 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643021 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064853 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190427 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436946 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001509 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000593 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000471 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000758 :DIS : CHARGE DISTANCE ( 0.0001509 for atom 1 spin 1) 0.0000833 :BIG check (qbig,qrms,qtot) 0.503D-04 0.654D-04 0.833D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73401 DISTAN 0.0000897 :CHARG: CLM CHARGE TOTAL 6.14366 DISTAN 0.0000860 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 48 :INFO : Reduction 0.8999 Expected 0.4777 Next 0.3384 All 0.9137 :INFO : Bounds 0.219D+00 0.200D+00 0.296D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.769 RED 0.900 PRED 0.478 NEXT 0.338 :INFO : DMIXM and Projections 0.200D+00 0.338D+00 :DIRP : |BROYD|= 0.483D-03 |PRATT|= 0.254D-03 ANGLE= 26.2 DEGREES :DIRB : |BROYD|= 0.142D-02 |PRATT|= 0.765D-03 ANGLE= 30.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7330134 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8642753 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065041 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190383 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436756 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548548 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.845 0.000 0.000 50.845 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.435 0.000 0.000 127.435 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.845 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.435 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.845000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.435000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE444:444. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51419E+00 :EFG001: EFG = 1.52562 *10**21 V / m**2 V20 TOT/SRF= 1.32122 -0.07491 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76281 0.00000 0.00000 -0.76281 0.00000 0.00000 0.00000 -0.76281 0.00000 0.00000 -0.76281 0.00000 0.00000 0.00000 1.52562 0.00000 0.00000 1.52562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33841E+00 :EFG002: EFG = -0.46261 *10**21 V / m**2 V20 TOT/SRF= -0.40063 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23130 0.00000 0.00000 0.23130 0.00000 0.00000 0.00000 0.23130 0.00000 0.00000 0.23130 0.00000 0.00000 0.00000 -0.46261 0.00000 0.00000 -0.46261 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66671E+00 :EFG003: EFG = 1.22006 *10**21 V / m**2 V20 TOT/SRF= 1.05660 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61003 0.00000 0.00000 -0.61003 0.00000 0.00000 0.00000 -0.61003 0.00000 0.00000 -0.61003 0.00000 0.00000 0.00000 1.22006 0.00000 0.00000 1.22006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10466E+00 :EFG004: EFG = 1.15953 *10**21 V / m**2 V20 TOT/SRF= 1.00418 0.00536 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57976 0.00000 0.00000 -0.57976 0.00000 0.00000 0.00000 -0.57976 0.00000 0.00000 -0.57976 0.00000 0.00000 0.00000 1.15953 0.00000 0.00000 1.15953 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 454.631 0.000 0.000 454.631 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.752 0.000 0.000 916.752 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689498E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689498E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2798879E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2798879E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748514E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748514E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125619E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125619E-02 :DEN : DENSITY INTEGRALS = -15949.610970 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22560 -0.39838 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61708 0.22560 -0.84268 v5,v5c,v5x -1.21276 -0.39838 -0.81438 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35866 1.00390 -0.64524 v5,v5c,v5x 0.35866 1.00390 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3212204 -3.3212204 -3.3161200 -3.3161200 -3.3071139 :EIG00006: -3.3059678 -1.6910259 -1.6735875 -0.7673960 -0.6597567 :EIG00011: -0.5027113 -0.5027113 -0.4780559 -0.4676888 -0.4676888 :EIG00016: -0.3794358 -0.2207128 -0.1129037 0.2687844 0.3078750 :EIG00021: 0.3151619 0.3310170 0.3310170 0.3423717 0.3423717 :EIG00026: 0.3568817 0.3988287 0.4056402 0.4056402 0.4525584 :EIG00031: 0.4525584 0.5154391 0.5479479 0.5797592 0.5834499 :EIG00036: 0.5834499 0.6026662 0.7367605 0.7874729 0.7997509 :EIG00041: 0.7997509 0.8126989 0.8736974 0.8806372 0.8897939 :EIG00046: 0.8897939 0.8992821 0.8992821 0.9011281 0.9026631 :EIG00051: 0.9111151 0.9111151 0.9147234 0.9198970 0.9244784 :EIG00056: 0.9244784 0.9554665 0.9736116 1.0003978 1.0325370 :EIG00061: 1.0561807 1.0889970 1.1239260 1.1239260 1.1249766 :EIG00066: 1.1301019 1.1301019 1.2248877 1.2981974 1.2981974 :EIG00071: 1.3102723 1.3894968 1.4508299 1.4508299 1.4795540 :EIG00076: 1.5032509 1.5180730 1.5733241 1.6776364 1.6776364 :EIG00081: 1.7015391 1.7510918 1.7510918 1.9061506 1.9477046 :EIG00086: 1.9477046 1.9625949 1.9908881 1.9908881 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383301 0.448467 2.00000000 :BAN00029: 29 0.398852 0.452997 2.00000000 :BAN00030: 30 0.425007 0.461429 2.00000000 :BAN00031: 31 0.452558 0.476015 2.00000000 :BAN00032: 32 0.462931 0.521301 2.00000000 :BAN00033: 33 0.490318 0.547948 2.00000000 :BAN00034: 34 0.491131 0.583934 1.99908215 :BAN00035: 35 0.519203 0.583934 1.99838504 :BAN00036: 36 0.528844 0.598347 1.77712330 :BAN00037: 37 0.549386 0.707163 0.12066762 :BAN00038: 38 0.550771 0.738174 0.10474190 :BAN00039: 39 0.625579 0.788101 0.00000000 :BAN00040: 40 0.626012 0.799751 0.00000000 :BAN00041: 41 0.790824 0.877336 0.00000000 :BAN00042: 42 0.812699 0.878502 0.00000000 :BAN00043: 43 0.856854 0.884365 0.00000000 Energy to separate low and high energystates: 0.16419 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08254 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65565 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866004 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3522 6.3776 6.1056 0.0247 2.0970 4.2806 0.0000 1.2453 1.2895 1.0909 2.4800 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1874 6.0594 -3.2734 0.0909 -0.1329 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4006 0.3182 0.4110 6.0148 0.5050 0.0196 0.4423 :VZZ001: EFG INSIDE SPHERE 1 = 1.631924 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907422 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6890 0.0982 0.0102 0.5639 1.1251 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0268 -0.1476 0.0179 -0.3334 0.0014 -1.4300 0.0004 -1.9279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.4139 1.6711 0.4119 0.0968 0.4994 0.0097 0.5053 :VZZ002: EFG INSIDE SPHERE 2 = -0.372139 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418994 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3116 0.3251 0.0161 0.3697 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.297479 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446437 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3810 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7156 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3561 0.2884 0.3481 0.3606 0.3463 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.149772 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.427963197 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3058074083 = 26.1351214529 sum_i Sigma_oo(i)*n(i)/2= 81.6759419642 *n/2= 81.6802893663 :EORB -0.643037043688 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215595838 Ry :2S 001: 2S -59.143222261 Ry :2PP001: 2P* -50.845169326 Ry :2P 001: 2P -49.927767919 Ry :3S 001: 3S -5.808144235 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 403.762 0.000 0.000 -403.762 :1S 002: 1S -152.080225142 Ry :2S 002: 2S -11.709503137 Ry :2PP002: 2P* -8.114866883 Ry :2P 002: 2P -8.047552033 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507286304 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.312 0.000 0.000 -789.312 :1S 004: 1S -2844.631455311 Ry :2S 004: 2S -451.615639269 Ry :2PP004: 2P* -425.829942367 Ry :2P 004: 2P -395.464591334 Ry :3S 004: 3S -95.620539223 Ry :3PP004: 3P* -84.754576735 Ry :3P 004: 3P -78.836095349 Ry :3DD004: 3D* -59.814246944 Ry :3D 004: 3D -58.548089524 Ry :4S 004: 4S -18.326685241 Ry :4PP004: 4P* -14.329897272 Ry :4P 004: 4P -13.072160913 Ry :4DD004: 4D* -6.523822801 Ry :4D 004: 4D -6.305720398 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.211576 0.000000 14883.131019 14889.342595 :RTO002: 2 12.226695 0.000000 2355.949522 2368.176217 :RTO003: 3 15.204937 0.000000 304.047057 319.251994 :RTO004: 4 321.398887 0.000000 350518.776341 350840.175228 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7222519 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644792 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064908 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189940 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436331 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7330134 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8642753 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065041 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190383 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436756 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002344 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000216 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000343 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000411 :DIS : CHARGE DISTANCE ( 0.0002344 for atom 1 spin 1) 0.0000829 :BIG check (qbig,qrms,qtot) 0.781D-04 0.854D-04 0.829D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73438 DISTAN 0.0000572 :CHARG: CLM CHARGE TOTAL 6.14366 DISTAN 0.0000765 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 49 :INFO : Reduction 0.7740 Expected 0.3384 Next 0.4034 All 0.8655 :INFO : Bounds 0.231D+00 0.200D+00 0.248D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.722 RED 0.774 PRED 0.338 NEXT 0.403 :INFO : DMIXM and Projections 0.200D+00 0.403D+00 :DIRP : |BROYD|= 0.114D-03 |PRATT|= 0.160D-03 ANGLE= 44.0 DEGREES :DIRB : |BROYD|= 0.569D-03 |PRATT|= 0.661D-03 ANGLE= 41.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7330006 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8642889 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065029 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190342 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436738 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548582 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.869 0.000 0.000 50.869 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.440 0.000 0.000 127.440 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.869 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.440 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.869000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.440000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE445:445. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51419E+00 :EFG001: EFG = 1.52357 *10**21 V / m**2 V20 TOT/SRF= 1.31945 -0.07492 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76179 0.00000 0.00000 -0.76179 0.00000 0.00000 0.00000 -0.76179 0.00000 0.00000 -0.76179 0.00000 0.00000 0.00000 1.52357 0.00000 0.00000 1.52357 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33841E+00 :EFG002: EFG = -0.46280 *10**21 V / m**2 V20 TOT/SRF= -0.40079 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23140 0.00000 0.00000 0.23140 0.00000 0.00000 0.00000 0.23140 0.00000 0.00000 0.23140 0.00000 0.00000 0.00000 -0.46280 0.00000 0.00000 -0.46280 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66671E+00 :EFG003: EFG = 1.22004 *10**21 V / m**2 V20 TOT/SRF= 1.05658 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61002 0.00000 0.00000 -0.61002 0.00000 0.00000 0.00000 -0.61002 0.00000 0.00000 -0.61002 0.00000 0.00000 0.00000 1.22004 0.00000 0.00000 1.22004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10466E+00 :EFG004: EFG = 1.15922 *10**21 V / m**2 V20 TOT/SRF= 1.00391 0.00536 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57961 0.00000 0.00000 -0.57961 0.00000 0.00000 0.00000 -0.57961 0.00000 0.00000 -0.57961 0.00000 0.00000 0.00000 1.15922 0.00000 0.00000 1.15922 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 454.664 0.000 0.000 454.664 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.836 0.000 0.000 916.836 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689402E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689402E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2798398E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2798398E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748491E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748491E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125616E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125616E-02 :DEN : DENSITY INTEGRALS = -15949.610921 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22560 -0.39839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61708 0.22560 -0.84268 v5,v5c,v5x -1.21277 -0.39839 -0.81438 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35866 1.00390 -0.64524 v5,v5c,v5x 0.35866 1.00390 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3212063 -3.3212063 -3.3161058 -3.3161058 -3.3070927 :EIG00006: -3.3059465 -1.6910275 -1.6735891 -0.7673983 -0.6597595 :EIG00011: -0.5027124 -0.5027124 -0.4780573 -0.4676899 -0.4676899 :EIG00016: -0.3794376 -0.2207138 -0.1129037 0.2687847 0.3078789 :EIG00021: 0.3151601 0.3310152 0.3310152 0.3423785 0.3423785 :EIG00026: 0.3568824 0.3988369 0.4056434 0.4056434 0.4525566 :EIG00031: 0.4525566 0.5154526 0.5479577 0.5797696 0.5834606 :EIG00036: 0.5834606 0.6026782 0.7367605 0.7874758 0.7997578 :EIG00041: 0.7997578 0.8126979 0.8737021 0.8806341 0.8897908 :EIG00046: 0.8897908 0.8992788 0.8992788 0.9011247 0.9026605 :EIG00051: 0.9111115 0.9111115 0.9147226 0.9198939 0.9244751 :EIG00056: 0.9244751 0.9554663 0.9736097 1.0003973 1.0325357 :EIG00061: 1.0561803 1.0889981 1.1239254 1.1239254 1.1249767 :EIG00066: 1.1301007 1.1301007 1.2248888 1.2981970 1.2981970 :EIG00071: 1.3102724 1.3894962 1.4508294 1.4508294 1.4795567 :EIG00076: 1.5032507 1.5180737 1.5733238 1.6776374 1.6776374 :EIG00081: 1.7015383 1.7510917 1.7510917 1.9061522 1.9477054 :EIG00086: 1.9477054 1.9625946 1.9908881 1.9908881 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383301 0.448467 2.00000000 :BAN00029: 29 0.398861 0.452995 2.00000000 :BAN00030: 30 0.425007 0.461435 2.00000000 :BAN00031: 31 0.452557 0.476025 2.00000000 :BAN00032: 32 0.462941 0.521315 2.00000000 :BAN00033: 33 0.490329 0.547958 2.00000000 :BAN00034: 34 0.491142 0.583945 1.99908077 :BAN00035: 35 0.519215 0.583945 1.99838226 :BAN00036: 36 0.528856 0.598356 1.77709645 :BAN00037: 37 0.549392 0.707169 0.12068148 :BAN00038: 38 0.550778 0.738175 0.10475905 :BAN00039: 39 0.625592 0.788107 0.00000000 :BAN00040: 40 0.626025 0.799758 0.00000000 :BAN00041: 41 0.790831 0.877333 0.00000000 :BAN00042: 42 0.812698 0.878499 0.00000000 :BAN00043: 43 0.856853 0.884363 0.00000000 Energy to separate low and high energystates: 0.16419 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08255 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65566 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.865903 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3522 6.3776 6.1055 0.0247 2.0970 4.2806 0.0000 1.2453 1.2895 1.0909 2.4799 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1874 6.0594 -3.2734 0.0909 -0.1329 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4006 0.3182 0.4110 6.0147 0.5050 0.0196 0.4423 :VZZ001: EFG INSIDE SPHERE 1 = 1.634199 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907449 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6891 0.0982 0.0102 0.5639 1.1252 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0268 -0.1476 0.0179 -0.3334 0.0014 -1.4300 0.0004 -1.9279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.4139 1.6711 0.4119 0.0968 0.4994 0.0097 0.5053 :VZZ002: EFG INSIDE SPHERE 2 = -0.372193 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419007 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3117 0.3251 0.0161 0.3697 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.297475 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446447 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3810 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7156 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3561 0.2884 0.3481 0.3606 0.3463 0.1566 0.3755 :VZZ004: EFG INSIDE SPHERE 4 = 1.149890 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.427645475 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3058074083 = 26.1351214529 sum_i Sigma_oo(i)*n(i)/2= 81.6759419642 *n/2= 81.6802893663 :EORB -0.643037043688 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215562683 Ry :2S 001: 2S -59.143192200 Ry :2PP001: 2P* -50.845138704 Ry :2P 001: 2P -49.927737350 Ry :3S 001: 3S -5.808126869 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 403.778 0.000 0.000 -403.778 :1S 002: 1S -152.080232106 Ry :2S 002: 2S -11.709506156 Ry :2PP002: 2P* -8.114870219 Ry :2P 002: 2P -8.047555355 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507295133 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.394 0.000 0.000 -789.394 :1S 004: 1S -2844.631472066 Ry :2S 004: 2S -451.615654153 Ry :2PP004: 2P* -425.829957669 Ry :2P 004: 2P -395.464606489 Ry :3S 004: 3S -95.620550256 Ry :3PP004: 3P* -84.754587962 Ry :3P 004: 3P -78.836106368 Ry :3DD004: 3D* -59.814258512 Ry :3D 004: 3D -58.548101020 Ry :4S 004: 4S -18.326691506 Ry :4PP004: 4P* -14.329903370 Ry :4P 004: 4P -13.072166762 Ry :4DD004: 4D* -6.523828208 Ry :4D 004: 4D -6.305725725 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.211573 0.000000 14883.130738 14889.342311 :RTO002: 2 12.226707 0.000000 2355.949554 2368.176262 :RTO003: 3 15.204959 0.000000 304.047064 319.252023 :RTO004: 4 321.399060 0.000000 350518.777103 350840.176163 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7223535 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643786 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065183 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190065 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436428 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7330006 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8642889 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065029 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190342 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436738 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001437 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000159 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000279 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000404 :DIS : CHARGE DISTANCE ( 0.0001437 for atom 1 spin 1) 0.0000570 :BIG check (qbig,qrms,qtot) 0.479D-04 0.540D-04 0.570D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73439 DISTAN 0.0000517 :CHARG: CLM CHARGE TOTAL 6.14366 DISTAN 0.0000506 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 50 :INFO : Reduction 0.7914 Expected 0.4034 Next 0.2796 All 0.6774 :INFO : Bounds 0.295D+00 0.200D+00 0.358D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.644 RED 0.791 PRED 0.403 NEXT 0.280 :INFO : DMIXM and Projections 0.200D+00 0.280D+00 :DIRP : |BROYD|= 0.589D-03 |PRATT|= 0.141D-03 ANGLE= 12.7 DEGREES :DIRB : |BROYD|= 0.170D-02 |PRATT|= 0.447D-03 ANGLE= 27.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7329953 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643105 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065158 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190170 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436590 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548561 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.886 0.000 0.000 50.886 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.442 0.000 0.000 127.442 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.886 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.442 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.886000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.442000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE446:446. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51418E+00 :EFG001: EFG = 1.52361 *10**21 V / m**2 V20 TOT/SRF= 1.31948 -0.07499 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76180 0.00000 0.00000 -0.76180 0.00000 0.00000 0.00000 -0.76180 0.00000 0.00000 -0.76180 0.00000 0.00000 0.00000 1.52361 0.00000 0.00000 1.52361 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33842E+00 :EFG002: EFG = -0.46308 *10**21 V / m**2 V20 TOT/SRF= -0.40103 -0.05008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23154 0.00000 0.00000 0.23154 0.00000 0.00000 0.00000 0.23154 0.00000 0.00000 0.23154 0.00000 0.00000 0.00000 -0.46308 0.00000 0.00000 -0.46308 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66672E+00 :EFG003: EFG = 1.22032 *10**21 V / m**2 V20 TOT/SRF= 1.05683 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61016 0.00000 0.00000 -0.61016 0.00000 0.00000 0.00000 -0.61016 0.00000 0.00000 -0.61016 0.00000 0.00000 0.00000 1.22032 0.00000 0.00000 1.22032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10467E+00 :EFG004: EFG = 1.15491 *10**21 V / m**2 V20 TOT/SRF= 1.00018 0.00537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57745 0.00000 0.00000 -0.57745 0.00000 0.00000 0.00000 -0.57745 0.00000 0.00000 -0.57745 0.00000 0.00000 0.00000 1.15491 0.00000 0.00000 1.15491 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 454.541 0.000 0.000 454.541 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.203 0.000 0.000 917.203 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4690355E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4690355E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2797053E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2797053E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748281E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748281E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125541E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125541E-02 :DEN : DENSITY INTEGRALS = -15949.613999 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22560 -0.39841 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61708 0.22560 -0.84268 v5,v5c,v5x -1.21278 -0.39841 -0.81437 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35867 1.00391 -0.64524 v5,v5c,v5x 0.35867 1.00391 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3211991 -3.3211991 -3.3160986 -3.3160986 -3.3070610 :EIG00006: -3.3059148 -1.6910224 -1.6735841 -0.7673924 -0.6597526 :EIG00011: -0.5027060 -0.5027060 -0.4780541 -0.4676836 -0.4676836 :EIG00016: -0.3794332 -0.2207089 -0.1128947 0.2687894 0.3078887 :EIG00021: 0.3151678 0.3310222 0.3310222 0.3423921 0.3423921 :EIG00026: 0.3568858 0.3988390 0.4056536 0.4056536 0.4525643 :EIG00031: 0.4525643 0.5154754 0.5479589 0.5797884 0.5834744 :EIG00036: 0.5834744 0.6026829 0.7367661 0.7874871 0.7997728 :EIG00041: 0.7997728 0.8127070 0.8737021 0.8806407 0.8897986 :EIG00046: 0.8897986 0.8992843 0.8992843 0.9011310 0.9026669 :EIG00051: 0.9111171 0.9111171 0.9147247 0.9199002 0.9244832 :EIG00056: 0.9244832 0.9554740 0.9736178 1.0004049 1.0325461 :EIG00061: 1.0561884 1.0890064 1.1239304 1.1239304 1.1249855 :EIG00066: 1.1301056 1.1301056 1.2248971 1.2982040 1.2982040 :EIG00071: 1.3102825 1.3894993 1.4508349 1.4508349 1.4795646 :EIG00076: 1.5032590 1.5180796 1.5733287 1.6776417 1.6776417 :EIG00081: 1.7015385 1.7511002 1.7511002 1.9061620 1.9477143 :EIG00086: 1.9477143 1.9625982 1.9908936 1.9908936 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383308 0.448475 2.00000000 :BAN00029: 29 0.398863 0.453001 2.00000000 :BAN00030: 30 0.425015 0.461446 2.00000000 :BAN00031: 31 0.452564 0.476034 2.00000000 :BAN00032: 32 0.462955 0.521338 2.00000000 :BAN00033: 33 0.490342 0.547959 2.00000000 :BAN00034: 34 0.491154 0.583958 1.99908400 :BAN00035: 35 0.519226 0.583958 1.99838873 :BAN00036: 36 0.528871 0.598373 1.77701333 :BAN00037: 37 0.549396 0.707180 0.12071704 :BAN00038: 38 0.550785 0.738181 0.10479690 :BAN00039: 39 0.625602 0.788120 0.00000000 :BAN00040: 40 0.626035 0.799773 0.00000000 :BAN00041: 41 0.790846 0.877341 0.00000000 :BAN00042: 42 0.812707 0.878507 0.00000000 :BAN00043: 43 0.856862 0.884371 0.00000000 Energy to separate low and high energystates: 0.16420 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08257 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65567 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.865848 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3522 6.3776 6.1055 0.0247 2.0970 4.2806 0.0000 1.2452 1.2896 1.0909 2.4798 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1874 6.0594 -3.2734 0.0909 -0.1329 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2549 0.4006 0.3182 0.4110 6.0146 0.5050 0.0196 0.4423 :VZZ001: EFG INSIDE SPHERE 1 = 1.640865 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907442 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6891 0.0982 0.0102 0.5639 1.1252 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0268 -0.1476 0.0179 -0.3334 0.0014 -1.4300 0.0004 -1.9279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0810 0.4139 1.6711 0.4119 0.0968 0.4994 0.0097 0.5053 :VZZ002: EFG INSIDE SPHERE 2 = -0.372200 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419009 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3117 0.3251 0.0161 0.3697 0.0041 0.3570 :VZZ003: EFG INSIDE SPHERE 3 = 1.297483 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446458 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3810 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7156 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3561 0.2884 0.3481 0.3606 0.3463 0.1566 0.3755 :VZZ004: EFG INSIDE SPHERE 4 = 1.150232 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.426981872 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3058074083 = 26.1351214529 sum_i Sigma_oo(i)*n(i)/2= 81.6759419642 *n/2= 81.6802893663 :EORB -0.643037043688 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215581314 Ry :2S 001: 2S -59.143187998 Ry :2PP001: 2P* -50.845137284 Ry :2P 001: 2P -49.927735682 Ry :3S 001: 3S -5.808110756 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 403.573 0.000 0.000 -403.573 :1S 002: 1S -152.080215858 Ry :2S 002: 2S -11.709487856 Ry :2PP002: 2P* -8.114852034 Ry :2P 002: 2P -8.047537169 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507279156 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.755 0.000 0.000 -789.755 :1S 004: 1S -2844.631425450 Ry :2S 004: 2S -451.615616230 Ry :2PP004: 2P* -425.829917908 Ry :2P 004: 2P -395.464567380 Ry :3S 004: 3S -95.620527720 Ry :3PP004: 3P* -84.754564669 Ry :3P 004: 3P -78.836083827 Ry :3DD004: 3D* -59.814233935 Ry :3D 004: 3D -58.548076713 Ry :4S 004: 4S -18.326682055 Ry :4PP004: 4P* -14.329894105 Ry :4P 004: 4P -13.072157901 Ry :4DD004: 4D* -6.523819862 Ry :4D 004: 4D -6.305717498 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.211584 0.000000 14883.131013 14889.342597 :RTO002: 2 12.226642 0.000000 2355.949558 2368.176200 :RTO003: 3 15.204953 0.000000 304.047046 319.251999 :RTO004: 4 321.399162 0.000000 350518.774803 350840.173965 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7224515 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643236 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065112 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190088 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436537 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7329953 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643105 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065158 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190170 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436590 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000506 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000061 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000065 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000044 :DIS : CHARGE DISTANCE ( 0.0000506 for atom 1 spin 1) 0.0000169 :BIG check (qbig,qrms,qtot) 0.169D-04 0.182D-04 0.169D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73488 DISTAN 0.0000100 :CHARG: CLM CHARGE TOTAL 6.14366 DISTAN 0.0000113 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 51 :INFO : Reduction 0.2090 Expected 0.2796 Next 0.6013 All 0.2201 :INFO : Bounds 0.400D+00 0.200D+00 0.166D+00 0.166D+00 :DIRM : MEMORY 8/8 RESCALE 3.610 RED 0.209 PRED 0.280 NEXT 0.601 :INFO : DMIXM and Projections 0.166D+00 0.601D+00 :DIRP : |BROYD|= 0.983D-04 |PRATT|= 0.227D-04 ANGLE= 36.8 DEGREES :DIRB : |BROYD|= 0.274D-03 |PRATT|= 0.818D-04 ANGLE= 31.3 DEGREES MSEC1 MIXING SCHEME WITH 0.166 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7330038 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643156 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065138 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190122 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436565 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548556 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.968 0.000 0.000 50.968 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.448 0.000 0.000 127.448 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.968 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.448 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.968000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.448000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE447:447. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51418E+00 :EFG001: EFG = 1.52180 *10**21 V / m**2 V20 TOT/SRF= 1.31792 -0.07500 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76090 0.00000 0.00000 -0.76090 0.00000 0.00000 0.00000 -0.76090 0.00000 0.00000 -0.76090 0.00000 0.00000 0.00000 1.52180 0.00000 0.00000 1.52180 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33842E+00 :EFG002: EFG = -0.46304 *10**21 V / m**2 V20 TOT/SRF= -0.40100 -0.05007 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23152 0.00000 0.00000 0.23152 0.00000 0.00000 0.00000 0.23152 0.00000 0.00000 0.23152 0.00000 0.00000 0.00000 -0.46304 0.00000 0.00000 -0.46304 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66672E+00 :EFG003: EFG = 1.22041 *10**21 V / m**2 V20 TOT/SRF= 1.05691 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61021 0.00000 0.00000 -0.61021 0.00000 0.00000 0.00000 -0.61021 0.00000 0.00000 -0.61021 0.00000 0.00000 0.00000 1.22041 0.00000 0.00000 1.22041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10467E+00 :EFG004: EFG = 1.15496 *10**21 V / m**2 V20 TOT/SRF= 1.00023 0.00537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57748 0.00000 0.00000 -0.57748 0.00000 0.00000 0.00000 -0.57748 0.00000 0.00000 -0.57748 0.00000 0.00000 0.00000 1.15496 0.00000 0.00000 1.15496 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 454.525 0.000 0.000 454.525 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.056 0.000 0.000 917.056 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4690722E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4690722E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2797053E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2797053E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748231E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748231E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125498E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125498E-02 :DEN : DENSITY INTEGRALS = -15949.614748 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22560 -0.39842 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61708 0.22560 -0.84268 v5,v5c,v5x -1.21279 -0.39842 -0.81437 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35867 1.00391 -0.64524 v5,v5c,v5x 0.35867 1.00391 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3211960 -3.3211960 -3.3160954 -3.3160954 -3.3070535 :EIG00006: -3.3059072 -1.6910203 -1.6735821 -0.7673915 -0.6597522 :EIG00011: -0.5027039 -0.5027039 -0.4780521 -0.4676815 -0.4676815 :EIG00016: -0.3794318 -0.2207094 -0.1128948 0.2687900 0.3078899 :EIG00021: 0.3151687 0.3310231 0.3310231 0.3423944 0.3423944 :EIG00026: 0.3568864 0.3988398 0.4056546 0.4056546 0.4525652 :EIG00031: 0.4525652 0.5154805 0.5479607 0.5797924 0.5834778 :EIG00036: 0.5834778 0.6026848 0.7367669 0.7874897 0.7997755 :EIG00041: 0.7997755 0.8127092 0.8737028 0.8806430 0.8898010 :EIG00046: 0.8898010 0.8992864 0.8992864 0.9011333 0.9026689 :EIG00051: 0.9111193 0.9111193 0.9147254 0.9199024 0.9244857 :EIG00056: 0.9244857 0.9554761 0.9736201 1.0004068 1.0325484 :EIG00061: 1.0561906 1.0890081 1.1239311 1.1239311 1.1249869 :EIG00066: 1.1301068 1.1301068 1.2248986 1.2982052 1.2982052 :EIG00071: 1.3102844 1.3894999 1.4508356 1.4508356 1.4795651 :EIG00076: 1.5032591 1.5180800 1.5733300 1.6776427 1.6776427 :EIG00081: 1.7015383 1.7511015 1.7511015 1.9061638 1.9477154 :EIG00086: 1.9477154 1.9625992 1.9908946 1.9908946 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383310 0.448476 2.00000000 :BAN00029: 29 0.398863 0.453002 2.00000000 :BAN00030: 30 0.425017 0.461448 2.00000000 :BAN00031: 31 0.452565 0.476036 2.00000000 :BAN00032: 32 0.462959 0.521343 2.00000000 :BAN00033: 33 0.490346 0.547961 2.00000000 :BAN00034: 34 0.491157 0.583961 1.99908424 :BAN00035: 35 0.519229 0.583961 1.99838919 :BAN00036: 36 0.528875 0.598376 1.77699914 :BAN00037: 37 0.549398 0.707182 0.12072323 :BAN00038: 38 0.550787 0.738182 0.10480420 :BAN00039: 39 0.625605 0.788123 0.00000000 :BAN00040: 40 0.626038 0.799775 0.00000000 :BAN00041: 41 0.790848 0.877343 0.00000000 :BAN00042: 42 0.812709 0.878509 0.00000000 :BAN00043: 43 0.856864 0.884373 0.00000000 Energy to separate low and high energystates: 0.16420 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08257 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65543 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867587 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3521 6.3775 6.1075 0.0247 2.0970 4.2805 0.0000 1.2457 1.2912 1.0908 2.4798 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1874 6.0594 -3.2734 0.0909 -0.1329 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4005 0.3181 0.4107 6.0166 0.5049 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.682151 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906659 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6883 0.0983 0.0102 0.5637 1.1247 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0268 -0.1476 0.0179 -0.3334 0.0014 -1.4300 0.0004 -1.9279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.4138 1.6704 0.4119 0.0969 0.4991 0.0097 0.5053 :VZZ002: EFG INSIDE SPHERE 2 = -0.372317 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418891 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3944 4.3116 0.3251 0.0161 0.3697 0.0041 0.3572 :VZZ003: EFG INSIDE SPHERE 3 = 1.300758 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446257 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3809 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7156 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3557 0.2883 0.3483 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.145091 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.429600276 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2898506357 = 26.1323261892 sum_i Sigma_oo(i)*n(i)/2= 81.6583938592 *n/2= 81.6753626778 :EORB -0.644658436294 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215583547 Ry :2S 001: 2S -59.143185034 Ry :2PP001: 2P* -50.845134909 Ry :2P 001: 2P -49.927733254 Ry :3S 001: 3S -5.808105833 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 403.541 0.000 0.000 -403.541 :1S 002: 1S -152.080212864 Ry :2S 002: 2S -11.709487113 Ry :2PP002: 2P* -8.114851106 Ry :2P 002: 2P -8.047536250 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507279730 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.616 0.000 0.000 -789.616 :1S 004: 1S -2844.631414209 Ry :2S 004: 2S -451.615606730 Ry :2PP004: 2P* -425.829908024 Ry :2P 004: 2P -395.464557632 Ry :3S 004: 3S -95.620521624 Ry :3PP004: 3P* -84.754558404 Ry :3P 004: 3P -78.836077733 Ry :3DD004: 3D* -59.814227373 Ry :3D 004: 3D -58.548070213 Ry :4S 004: 4S -18.326679086 Ry :4PP004: 4P* -14.329891185 Ry :4P 004: 4P -13.072155082 Ry :4DD004: 4D* -6.523817163 Ry :4D 004: 4D -6.305714827 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.208935 0.000000 14883.131041 14889.339976 :RTO002: 2 12.225107 0.000000 2355.949539 2368.174646 :RTO003: 3 15.204921 0.000000 304.047046 319.251967 :RTO004: 4 321.396430 0.000000 350518.774219 350840.170649 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211788 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660618 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057278 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188913 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434524 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7330038 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643156 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065138 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190122 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436565 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012719 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007115 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000944 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001493 :DIS : CHARGE DISTANCE ( 0.0012719 for atom 1 spin 1) 0.0005568 :BIG check (qbig,qrms,qtot) 0.424D-03 0.519D-03 0.557D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73497 DISTAN 0.0001799 :CHARG: CLM CHARGE TOTAL 6.14366 DISTAN 0.0003192 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 52 :INFO : Reduction 23.6956 Expected 0.6013 Next 0.0267 All 27.6573 :INFO : Bounds 0.832D-01 0.200D+00 0.375D+01 0.832D-01 :DIRM : MEMORY 8/8 RESCALE 3.642 RED 23.696 PRED 0.601 NEXT 0.027 :INFO : DMIXM and Projections 0.832D-01 0.267D-01 :DIRP : |BROYD|= 0.561D-04 |PRATT|= 0.205D-03 ANGLE= 75.7 DEGREES :DIRB : |BROYD|= 0.156D-03 |PRATT|= 0.113D-02 ANGLE= 95.3 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7329979 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643154 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065135 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190144 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436578 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552941 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.984 0.000 0.000 50.984 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.440 0.000 0.000 127.440 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.984 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.440 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.984000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.440000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE448:448. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51418E+00 :EFG001: EFG = 1.52264 *10**21 V / m**2 V20 TOT/SRF= 1.31864 -0.07500 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76132 0.00000 0.00000 -0.76132 0.00000 0.00000 0.00000 -0.76132 0.00000 0.00000 -0.76132 0.00000 0.00000 0.00000 1.52264 0.00000 0.00000 1.52264 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33842E+00 :EFG002: EFG = -0.46306 *10**21 V / m**2 V20 TOT/SRF= -0.40102 -0.05008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23153 0.00000 0.00000 0.23153 0.00000 0.00000 0.00000 0.23153 0.00000 0.00000 0.23153 0.00000 0.00000 0.00000 -0.46306 0.00000 0.00000 -0.46306 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66672E+00 :EFG003: EFG = 1.22036 *10**21 V / m**2 V20 TOT/SRF= 1.05687 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61018 0.00000 0.00000 -0.61018 0.00000 0.00000 0.00000 -0.61018 0.00000 0.00000 -0.61018 0.00000 0.00000 0.00000 1.22036 0.00000 0.00000 1.22036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10467E+00 :EFG004: EFG = 1.15501 *10**21 V / m**2 V20 TOT/SRF= 1.00027 0.00537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57750 0.00000 0.00000 -0.57750 0.00000 0.00000 0.00000 -0.57750 0.00000 0.00000 -0.57750 0.00000 0.00000 0.00000 1.15501 0.00000 0.00000 1.15501 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 454.541 0.000 0.000 454.541 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.125 0.000 0.000 917.125 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4690490E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4690490E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2797049E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2797049E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748257E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748257E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125520E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125520E-02 :DEN : DENSITY INTEGRALS = -15949.614300 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22560 -0.39842 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61708 0.22560 -0.84268 v5,v5c,v5x -1.21279 -0.39842 -0.81437 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35867 1.00391 -0.64524 v5,v5c,v5x 0.35867 1.00391 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3211950 -3.3211950 -3.3160944 -3.3160944 -3.3070554 :EIG00006: -3.3059091 -1.6910217 -1.6735834 -0.7673923 -0.6597528 :EIG00011: -0.5027052 -0.5027052 -0.4780534 -0.4676828 -0.4676828 :EIG00016: -0.3794328 -0.2207096 -0.1128952 0.2687898 0.3078895 :EIG00021: 0.3151679 0.3310224 0.3310224 0.3423939 0.3423939 :EIG00026: 0.3568864 0.3988411 0.4056543 0.4056543 0.4525644 :EIG00031: 0.4525644 0.5154792 0.5479620 0.5797913 0.5834774 :EIG00036: 0.5834774 0.6026863 0.7367663 0.7874885 0.7997747 :EIG00041: 0.7997747 0.8127077 0.8737034 0.8806412 0.8897992 :EIG00046: 0.8897992 0.8992847 0.8992847 0.9011315 0.9026673 :EIG00051: 0.9111175 0.9111175 0.9147248 0.9199007 0.9244838 :EIG00056: 0.9244838 0.9554749 0.9736184 1.0004056 1.0325468 :EIG00061: 1.0561893 1.0890073 1.1239305 1.1239305 1.1249859 :EIG00066: 1.1301059 1.1301059 1.2248977 1.2982043 1.2982043 :EIG00071: 1.3102832 1.3894994 1.4508350 1.4508350 1.4795651 :EIG00076: 1.5032587 1.5180796 1.5733291 1.6776423 1.6776423 :EIG00081: 1.7015382 1.7511006 1.7511006 1.9061629 1.9477147 :EIG00086: 1.9477147 1.9625985 1.9908939 1.9908939 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383309 0.448476 2.00000000 :BAN00029: 29 0.398865 0.453001 2.00000000 :BAN00030: 30 0.425016 0.461448 2.00000000 :BAN00031: 31 0.452564 0.476037 2.00000000 :BAN00032: 32 0.462958 0.521342 2.00000000 :BAN00033: 33 0.490346 0.547962 2.00000000 :BAN00034: 34 0.491157 0.583961 1.99908370 :BAN00035: 35 0.519229 0.583961 1.99838812 :BAN00036: 36 0.528875 0.598375 1.77700720 :BAN00037: 37 0.549398 0.707182 0.12072002 :BAN00038: 38 0.550787 0.738181 0.10480096 :BAN00039: 39 0.625606 0.788122 0.00000000 :BAN00040: 40 0.626038 0.799775 0.00000000 :BAN00041: 41 0.790848 0.877341 0.00000000 :BAN00042: 42 0.812708 0.878507 0.00000000 :BAN00043: 43 0.856862 0.884371 0.00000000 Energy to separate low and high energystates: 0.16420 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08257 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65543 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867584 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3521 6.3775 6.1075 0.0247 2.0970 4.2805 0.0000 1.2457 1.2911 1.0908 2.4798 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1874 6.0594 -3.2734 0.0909 -0.1329 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4005 0.3181 0.4107 6.0166 0.5049 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.681374 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906660 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6883 0.0983 0.0102 0.5637 1.1247 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0268 -0.1476 0.0179 -0.3334 0.0014 -1.4300 0.0004 -1.9279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.4138 1.6704 0.4119 0.0969 0.4991 0.0097 0.5053 :VZZ002: EFG INSIDE SPHERE 2 = -0.372331 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418890 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3944 4.3116 0.3251 0.0161 0.3697 0.0041 0.3572 :VZZ003: EFG INSIDE SPHERE 3 = 1.300759 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446258 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7156 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3557 0.2883 0.3483 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.145060 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.429635577 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2898506357 = 26.1323261892 sum_i Sigma_oo(i)*n(i)/2= 81.6583938592 *n/2= 81.6753626778 :EORB -0.644658436294 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215577606 Ry :2S 001: 2S -59.143182200 Ry :2PP001: 2P* -50.845131693 Ry :2P 001: 2P -49.927730073 Ry :3S 001: 3S -5.808105793 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 403.564 0.000 0.000 -403.564 :1S 002: 1S -152.080216729 Ry :2S 002: 2S -11.709489083 Ry :2PP002: 2P* -8.114853231 Ry :2P 002: 2P -8.047538368 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507280765 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.682 0.000 0.000 -789.682 :1S 004: 1S -2844.631422812 Ry :2S 004: 2S -451.615614143 Ry :2PP004: 2P* -425.829915698 Ry :2P 004: 2P -395.464565214 Ry :3S 004: 3S -95.620526688 Ry :3PP004: 3P* -84.754563585 Ry :3P 004: 3P -78.836082793 Ry :3DD004: 3D* -59.814232761 Ry :3D 004: 3D -58.548075557 Ry :4S 004: 4S -18.326681735 Ry :4PP004: 4P* -14.329893780 Ry :4P 004: 4P -13.072157583 Ry :4DD004: 4D* -6.523819525 Ry :4D 004: 4D -6.305717161 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.208934 0.000000 14883.130988 14889.339922 :RTO002: 2 12.225111 0.000000 2355.949555 2368.174666 :RTO003: 3 15.204920 0.000000 304.047047 319.251967 :RTO004: 4 321.396456 0.000000 350518.774644 350840.171100 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211817 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660588 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057291 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188899 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434541 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7329979 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643154 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065135 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190144 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436578 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012727 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007105 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000968 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001496 :DIS : CHARGE DISTANCE ( 0.0012727 for atom 1 spin 1) 0.0005574 :BIG check (qbig,qrms,qtot) 0.424D-03 0.519D-03 0.557D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73492 DISTAN 0.0001785 :CHARG: CLM CHARGE TOTAL 6.14366 DISTAN 0.0003190 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 53 :INFO : Reduction 0.9959 Expected 0.0267 Next 0.0136 All 0.9991 :INFO : Bounds 0.832D-01 0.200D+00 0.733D+01 0.832D-01 :DIRM : MEMORY 8/8 RESCALE 3.705 RED 0.996 PRED 0.027 NEXT 0.014 :INFO : DMIXM and Projections 0.832D-01 0.136D-01 :DIRP : |BROYD|= 0.698D-04 |PRATT|= 0.207D-03 ANGLE= 105.9 DEGREES :DIRB : |BROYD|= 0.226D-03 |PRATT|= 0.113D-02 ANGLE= 85.7 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7330065 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643142 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065146 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190118 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436562 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552939 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.977 0.000 0.000 50.977 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.443 0.000 0.000 127.443 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.977 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.443 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.977000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.443000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE449:449. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51418E+00 :EFG001: EFG = 1.52047 *10**21 V / m**2 V20 TOT/SRF= 1.31677 -0.07500 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76024 0.00000 0.00000 -0.76024 0.00000 0.00000 0.00000 -0.76024 0.00000 0.00000 -0.76024 0.00000 0.00000 0.00000 1.52047 0.00000 0.00000 1.52047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33842E+00 :EFG002: EFG = -0.46305 *10**21 V / m**2 V20 TOT/SRF= -0.40101 -0.05008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23152 0.00000 0.00000 0.23152 0.00000 0.00000 0.00000 0.23152 0.00000 0.00000 0.23152 0.00000 0.00000 0.00000 -0.46305 0.00000 0.00000 -0.46305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66672E+00 :EFG003: EFG = 1.22041 *10**21 V / m**2 V20 TOT/SRF= 1.05691 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61021 0.00000 0.00000 -0.61021 0.00000 0.00000 0.00000 -0.61021 0.00000 0.00000 -0.61021 0.00000 0.00000 0.00000 1.22041 0.00000 0.00000 1.22041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10467E+00 :EFG004: EFG = 1.15531 *10**21 V / m**2 V20 TOT/SRF= 1.00053 0.00537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57765 0.00000 0.00000 -0.57765 0.00000 0.00000 0.00000 -0.57765 0.00000 0.00000 -0.57765 0.00000 0.00000 0.00000 1.15531 0.00000 0.00000 1.15531 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 454.514 0.000 0.000 454.514 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.005 0.000 0.000 917.005 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4690838E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4690838E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2797056E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2797056E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748226E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748226E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125486E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125486E-02 :DEN : DENSITY INTEGRALS = -15949.614657 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22560 -0.39842 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61708 0.22560 -0.84268 v5,v5c,v5x -1.21279 -0.39842 -0.81437 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35867 1.00391 -0.64524 v5,v5c,v5x 0.35867 1.00391 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3211964 -3.3211964 -3.3160959 -3.3160959 -3.3070517 :EIG00006: -3.3059054 -1.6910207 -1.6735824 -0.7673923 -0.6597533 :EIG00011: -0.5027044 -0.5027044 -0.4780521 -0.4676820 -0.4676820 :EIG00016: -0.3794320 -0.2207090 -0.1128944 0.2687896 0.3078905 :EIG00021: 0.3151677 0.3310224 0.3310224 0.3423949 0.3423949 :EIG00026: 0.3568861 0.3988392 0.4056549 0.4056549 0.4525643 :EIG00031: 0.4525643 0.5154815 0.5479602 0.5797932 0.5834784 :EIG00036: 0.5834784 0.6026840 0.7367669 0.7874898 0.7997759 :EIG00041: 0.7997759 0.8127090 0.8737028 0.8806425 0.8898003 :EIG00046: 0.8898003 0.8992860 0.8992860 0.9011328 0.9026686 :EIG00051: 0.9111189 0.9111189 0.9147257 0.9199020 0.9244850 :EIG00056: 0.9244850 0.9554757 0.9736198 1.0004065 1.0325482 :EIG00061: 1.0561902 1.0890081 1.1239311 1.1239311 1.1249867 :EIG00066: 1.1301068 1.1301068 1.2248987 1.2982051 1.2982051 :EIG00071: 1.3102841 1.3895001 1.4508356 1.4508356 1.4795651 :EIG00076: 1.5032593 1.5180802 1.5733300 1.6776428 1.6776428 :EIG00081: 1.7015389 1.7511011 1.7511011 1.9061638 1.9477154 :EIG00086: 1.9477154 1.9625995 1.9908947 1.9908947 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383309 0.448476 2.00000000 :BAN00029: 29 0.398863 0.453001 2.00000000 :BAN00030: 30 0.425016 0.461448 2.00000000 :BAN00031: 31 0.452564 0.476036 2.00000000 :BAN00032: 32 0.462959 0.521344 2.00000000 :BAN00033: 33 0.490346 0.547960 2.00000000 :BAN00034: 34 0.491157 0.583962 1.99908418 :BAN00035: 35 0.519229 0.583962 1.99838901 :BAN00036: 36 0.528876 0.598377 1.77699473 :BAN00037: 37 0.549398 0.707182 0.12072550 :BAN00038: 38 0.550787 0.738182 0.10480657 :BAN00039: 39 0.625605 0.788123 0.00000000 :BAN00040: 40 0.626038 0.799776 0.00000000 :BAN00041: 41 0.790849 0.877342 0.00000000 :BAN00042: 42 0.812709 0.878508 0.00000000 :BAN00043: 43 0.856864 0.884373 0.00000000 Energy to separate low and high energystates: 0.16420 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08257 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65543 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867585 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3521 6.3775 6.1075 0.0247 2.0970 4.2805 0.0000 1.2457 1.2912 1.0908 2.4798 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1874 6.0594 -3.2734 0.0909 -0.1329 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4005 0.3181 0.4107 6.0166 0.5049 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.682809 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906658 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6883 0.0983 0.0102 0.5637 1.1247 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0268 -0.1476 0.0179 -0.3334 0.0014 -1.4300 0.0004 -1.9279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.4138 1.6704 0.4119 0.0969 0.4991 0.0097 0.5053 :VZZ002: EFG INSIDE SPHERE 2 = -0.372285 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418894 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3944 4.3116 0.3251 0.0161 0.3697 0.0041 0.3572 :VZZ003: EFG INSIDE SPHERE 3 = 1.300755 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446257 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3809 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7156 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3557 0.2883 0.3483 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.145103 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.429606528 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2898506357 = 26.1323261892 sum_i Sigma_oo(i)*n(i)/2= 81.6583938592 *n/2= 81.6753626778 :EORB -0.644658436294 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215582064 Ry :2S 001: 2S -59.143184328 Ry :2PP001: 2P* -50.845134094 Ry :2P 001: 2P -49.927732450 Ry :3S 001: 3S -5.808105511 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 403.533 0.000 0.000 -403.533 :1S 002: 1S -152.080209580 Ry :2S 002: 2S -11.709485446 Ry :2PP002: 2P* -8.114849311 Ry :2P 002: 2P -8.047534461 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507281773 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.565 0.000 0.000 -789.565 :1S 004: 1S -2844.631417347 Ry :2S 004: 2S -451.615609230 Ry :2PP004: 2P* -425.829910659 Ry :2P 004: 2P -395.464560219 Ry :3S 004: 3S -95.620523109 Ry :3PP004: 3P* -84.754559937 Ry :3P 004: 3P -78.836079221 Ry :3DD004: 3D* -59.814228985 Ry :3D 004: 3D -58.548071807 Ry :4S 004: 4S -18.326679900 Ry :4PP004: 4P* -14.329891988 Ry :4P 004: 4P -13.072155863 Ry :4DD004: 4D* -6.523817907 Ry :4D 004: 4D -6.305715564 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.208933 0.000000 14883.131021 14889.339953 :RTO002: 2 12.225102 0.000000 2355.949526 2368.174628 :RTO003: 3 15.204924 0.000000 304.047048 319.251972 :RTO004: 4 321.396442 0.000000 350518.774325 350840.170767 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211783 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660605 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057270 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188935 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434526 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7330065 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643142 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065146 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190118 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436562 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012712 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007129 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000921 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001492 :DIS : CHARGE DISTANCE ( 0.0012712 for atom 1 spin 1) 0.0005563 :BIG check (qbig,qrms,qtot) 0.424D-03 0.519D-03 0.556D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73497 DISTAN 0.0001805 :CHARG: CLM CHARGE TOTAL 6.14366 DISTAN 0.0003191 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 54 :INFO : Reduction 1.0057 Expected 0.0136 Next 0.0111 All 1.0008 :INFO : Bounds 0.832D-01 0.200D+00 0.901D+01 0.832D-01 :DIRM : MEMORY 8/8 RESCALE 3.763 RED 1.006 PRED 0.014 NEXT 0.011 :INFO : DMIXM and Projections 0.832D-01 0.111D-01 :DIRP : |BROYD|= 0.312D-04 |PRATT|= 0.212D-03 ANGLE= 108.7 DEGREES :DIRB : |BROYD|= 0.797D-04 |PRATT|= 0.113D-02 ANGLE= 127.3 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7330047 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643094 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065182 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190130 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436570 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552940 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.981 0.000 0.000 50.981 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.440 0.000 0.000 127.440 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.981 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.440 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.981000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.440000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE450:450. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51418E+00 :EFG001: EFG = 1.51954 *10**21 V / m**2 V20 TOT/SRF= 1.31596 -0.07500 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75977 0.00000 0.00000 -0.75977 0.00000 0.00000 0.00000 -0.75977 0.00000 0.00000 -0.75977 0.00000 0.00000 0.00000 1.51954 0.00000 0.00000 1.51954 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33842E+00 :EFG002: EFG = -0.46305 *10**21 V / m**2 V20 TOT/SRF= -0.40101 -0.05008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23153 0.00000 0.00000 0.23153 0.00000 0.00000 0.00000 0.23153 0.00000 0.00000 0.23153 0.00000 0.00000 0.00000 -0.46305 0.00000 0.00000 -0.46305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66672E+00 :EFG003: EFG = 1.22039 *10**21 V / m**2 V20 TOT/SRF= 1.05689 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61019 0.00000 0.00000 -0.61019 0.00000 0.00000 0.00000 -0.61019 0.00000 0.00000 -0.61019 0.00000 0.00000 0.00000 1.22039 0.00000 0.00000 1.22039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10467E+00 :EFG004: EFG = 1.15564 *10**21 V / m**2 V20 TOT/SRF= 1.00082 0.00537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57782 0.00000 0.00000 -0.57782 0.00000 0.00000 0.00000 -0.57782 0.00000 0.00000 -0.57782 0.00000 0.00000 0.00000 1.15564 0.00000 0.00000 1.15564 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 454.486 0.000 0.000 454.486 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.995 0.000 0.000 916.995 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4690936E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4690936E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2797006E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2797006E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748228E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748228E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125485E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125485E-02 :DEN : DENSITY INTEGRALS = -15949.614527 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22560 -0.39842 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61708 0.22560 -0.84268 v5,v5c,v5x -1.21279 -0.39842 -0.81437 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35867 1.00391 -0.64524 v5,v5c,v5x 0.35867 1.00391 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3211986 -3.3211986 -3.3160980 -3.3160980 -3.3070526 :EIG00006: -3.3059064 -1.6910210 -1.6735828 -0.7673926 -0.6597536 :EIG00011: -0.5027050 -0.5027050 -0.4780521 -0.4676825 -0.4676825 :EIG00016: -0.3794319 -0.2207077 -0.1128933 0.2687894 0.3078907 :EIG00021: 0.3151672 0.3310221 0.3310221 0.3423947 0.3423947 :EIG00026: 0.3568859 0.3988381 0.4056552 0.4056552 0.4525639 :EIG00031: 0.4525639 0.5154806 0.5479584 0.5797924 0.5834778 :EIG00036: 0.5834778 0.6026820 0.7367670 0.7874893 0.7997756 :EIG00041: 0.7997756 0.8127086 0.8737026 0.8806422 0.8897999 :EIG00046: 0.8897999 0.8992860 0.8992860 0.9011326 0.9026686 :EIG00051: 0.9111189 0.9111189 0.9147263 0.9199019 0.9244846 :EIG00056: 0.9244846 0.9554750 0.9736196 1.0004062 1.0325480 :EIG00061: 1.0561895 1.0890078 1.1239312 1.1239312 1.1249866 :EIG00066: 1.1301069 1.1301069 1.2248988 1.2982052 1.2982052 :EIG00071: 1.3102838 1.3895004 1.4508358 1.4508358 1.4795652 :EIG00076: 1.5032599 1.5180806 1.5733299 1.6776428 1.6776428 :EIG00081: 1.7015400 1.7511009 1.7511009 1.9061633 1.9477154 :EIG00086: 1.9477154 1.9625997 1.9908949 1.9908949 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383309 0.448475 2.00000000 :BAN00029: 29 0.398862 0.453001 2.00000000 :BAN00030: 30 0.425016 0.461448 2.00000000 :BAN00031: 31 0.452564 0.476035 2.00000000 :BAN00032: 32 0.462958 0.521343 2.00000000 :BAN00033: 33 0.490345 0.547958 2.00000000 :BAN00034: 34 0.491156 0.583961 1.99908412 :BAN00035: 35 0.519228 0.583961 1.99838883 :BAN00036: 36 0.528875 0.598376 1.77699478 :BAN00037: 37 0.549397 0.707182 0.12072581 :BAN00038: 38 0.550786 0.738182 0.10480646 :BAN00039: 39 0.625603 0.788123 0.00000000 :BAN00040: 40 0.626036 0.799776 0.00000000 :BAN00041: 41 0.790848 0.877342 0.00000000 :BAN00042: 42 0.812709 0.878508 0.00000000 :BAN00043: 43 0.856863 0.884372 0.00000000 Energy to separate low and high energystates: 0.16420 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08257 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65543 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867598 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3521 6.3775 6.1075 0.0247 2.0970 4.2805 0.0000 1.2457 1.2912 1.0908 2.4798 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1874 6.0594 -3.2734 0.0909 -0.1329 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4005 0.3181 0.4107 6.0166 0.5049 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.683128 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906651 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6883 0.0983 0.0102 0.5636 1.1247 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0268 -0.1476 0.0179 -0.3334 0.0014 -1.4300 0.0004 -1.9279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.4138 1.6704 0.4119 0.0969 0.4991 0.0097 0.5053 :VZZ002: EFG INSIDE SPHERE 2 = -0.372239 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418892 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3944 4.3116 0.3251 0.0161 0.3697 0.0041 0.3572 :VZZ003: EFG INSIDE SPHERE 3 = 1.300758 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446256 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3809 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7156 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3557 0.2883 0.3483 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.145094 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.429644761 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2898506357 = 26.1323261892 sum_i Sigma_oo(i)*n(i)/2= 81.6583938592 *n/2= 81.6753626778 :EORB -0.644658436294 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215580856 Ry :2S 001: 2S -59.143185370 Ry :2PP001: 2P* -50.845134861 Ry :2P 001: 2P -49.927733242 Ry :3S 001: 3S -5.808107333 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 403.513 0.000 0.000 -403.513 :1S 002: 1S -152.080204878 Ry :2S 002: 2S -11.709482120 Ry :2PP002: 2P* -8.114845875 Ry :2P 002: 2P -8.047531030 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507281783 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.554 0.000 0.000 -789.554 :1S 004: 1S -2844.631422203 Ry :2S 004: 2S -451.615612876 Ry :2PP004: 2P* -425.829914566 Ry :2P 004: 2P -395.464564034 Ry :3S 004: 3S -95.620524675 Ry :3PP004: 3P* -84.754561602 Ry :3P 004: 3P -78.836080793 Ry :3DD004: 3D* -59.814230818 Ry :3D 004: 3D -58.548073605 Ry :4S 004: 4S -18.326680179 Ry :4PP004: 4P* -14.329892262 Ry :4P 004: 4P -13.072156111 Ry :4DD004: 4D* -6.523818142 Ry :4D 004: 4D -6.305715792 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.208935 0.000000 14883.130994 14889.339929 :RTO002: 2 12.225087 0.000000 2355.949514 2368.174601 :RTO003: 3 15.204922 0.000000 304.047048 319.251970 :RTO004: 4 321.396424 0.000000 350518.774573 350840.170997 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211693 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660736 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057199 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188924 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434524 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7330047 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643094 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065182 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190130 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436570 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012851 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007226 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000942 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001498 :DIS : CHARGE DISTANCE ( 0.0012851 for atom 1 spin 1) 0.0005629 :BIG check (qbig,qrms,qtot) 0.428D-03 0.525D-03 0.563D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73495 DISTAN 0.0001821 :CHARG: CLM CHARGE TOTAL 6.14366 DISTAN 0.0003233 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 55 :INFO : Reduction 1.0112 Expected 0.0111 Next 0.0113 All 1.0128 :INFO : Bounds 0.821D-01 0.200D+00 0.886D+01 0.821D-01 :DIRM : MEMORY 8/8 RESCALE 3.778 RED 1.011 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.821D-01 0.113D-01 :DIRP : |BROYD|= 0.412D-05 |PRATT|= 0.212D-03 ANGLE= 88.4 DEGREES :DIRB : |BROYD|= 0.120D-04 |PRATT|= 0.113D-02 ANGLE= 88.1 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7330052 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643090 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065181 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190131 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436572 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552942 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.973 0.000 0.000 50.973 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.441 0.000 0.000 127.441 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.973 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.441 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.973000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.441000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE451:451. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51418E+00 :EFG001: EFG = 1.51948 *10**21 V / m**2 V20 TOT/SRF= 1.31591 -0.07500 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75974 0.00000 0.00000 -0.75974 0.00000 0.00000 0.00000 -0.75974 0.00000 0.00000 -0.75974 0.00000 0.00000 0.00000 1.51948 0.00000 0.00000 1.51948 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33842E+00 :EFG002: EFG = -0.46305 *10**21 V / m**2 V20 TOT/SRF= -0.40101 -0.05008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23152 0.00000 0.00000 0.23152 0.00000 0.00000 0.00000 0.23152 0.00000 0.00000 0.23152 0.00000 0.00000 0.00000 -0.46305 0.00000 0.00000 -0.46305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66672E+00 :EFG003: EFG = 1.22039 *10**21 V / m**2 V20 TOT/SRF= 1.05689 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61019 0.00000 0.00000 -0.61019 0.00000 0.00000 0.00000 -0.61019 0.00000 0.00000 -0.61019 0.00000 0.00000 0.00000 1.22039 0.00000 0.00000 1.22039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10467E+00 :EFG004: EFG = 1.15566 *10**21 V / m**2 V20 TOT/SRF= 1.00083 0.00537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57783 0.00000 0.00000 -0.57783 0.00000 0.00000 0.00000 -0.57783 0.00000 0.00000 -0.57783 0.00000 0.00000 0.00000 1.15566 0.00000 0.00000 1.15566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 454.490 0.000 0.000 454.490 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.985 0.000 0.000 916.985 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4690939E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4690939E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2797008E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2797008E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748230E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748230E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125485E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125485E-02 :DEN : DENSITY INTEGRALS = -15949.614563 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22560 -0.39842 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61708 0.22560 -0.84268 v5,v5c,v5x -1.21279 -0.39842 -0.81437 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35867 1.00391 -0.64524 v5,v5c,v5x 0.35867 1.00391 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3211989 -3.3211989 -3.3160983 -3.3160983 -3.3070527 :EIG00006: -3.3059064 -1.6910208 -1.6735825 -0.7673924 -0.6597534 :EIG00011: -0.5027047 -0.5027047 -0.4780519 -0.4676823 -0.4676823 :EIG00016: -0.3794317 -0.2207080 -0.1128936 0.2687893 0.3078905 :EIG00021: 0.3151674 0.3310223 0.3310223 0.3423944 0.3423944 :EIG00026: 0.3568858 0.3988376 0.4056550 0.4056550 0.4525641 :EIG00031: 0.4525641 0.5154804 0.5479580 0.5797923 0.5834776 :EIG00036: 0.5834776 0.6026816 0.7367669 0.7874893 0.7997755 :EIG00041: 0.7997755 0.8127088 0.8737023 0.8806425 0.8898002 :EIG00046: 0.8898002 0.8992863 0.8992863 0.9011329 0.9026689 :EIG00051: 0.9111192 0.9111192 0.9147263 0.9199023 0.9244849 :EIG00056: 0.9244849 0.9554751 0.9736199 1.0004063 1.0325481 :EIG00061: 1.0561897 1.0890078 1.1239312 1.1239312 1.1249866 :EIG00066: 1.1301069 1.1301069 1.2248988 1.2982052 1.2982052 :EIG00071: 1.3102838 1.3895004 1.4508357 1.4508357 1.4795649 :EIG00076: 1.5032596 1.5180805 1.5733300 1.6776427 1.6776427 :EIG00081: 1.7015398 1.7511010 1.7511010 1.9061632 1.9477153 :EIG00086: 1.9477153 1.9625996 1.9908949 1.9908949 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383309 0.448475 2.00000000 :BAN00029: 29 0.398861 0.453001 2.00000000 :BAN00030: 30 0.425016 0.461448 2.00000000 :BAN00031: 31 0.452564 0.476035 2.00000000 :BAN00032: 32 0.462958 0.521343 2.00000000 :BAN00033: 33 0.490345 0.547958 2.00000000 :BAN00034: 34 0.491156 0.583961 1.99908422 :BAN00035: 35 0.519228 0.583961 1.99838904 :BAN00036: 36 0.528875 0.598376 1.77699370 :BAN00037: 37 0.549397 0.707182 0.12072622 :BAN00038: 38 0.550786 0.738182 0.10480682 :BAN00039: 39 0.625603 0.788123 0.00000000 :BAN00040: 40 0.626036 0.799775 0.00000000 :BAN00041: 41 0.790848 0.877342 0.00000000 :BAN00042: 42 0.812709 0.878508 0.00000000 :BAN00043: 43 0.856864 0.884373 0.00000000 Energy to separate low and high energystates: 0.16420 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08257 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65542 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867599 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3521 6.3775 6.1075 0.0247 2.0970 4.2805 0.0000 1.2457 1.2912 1.0908 2.4798 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1874 6.0594 -3.2734 0.0909 -0.1329 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4005 0.3181 0.4107 6.0166 0.5049 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.683212 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906651 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6883 0.0983 0.0102 0.5636 1.1247 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0268 -0.1476 0.0179 -0.3334 0.0014 -1.4300 0.0004 -1.9279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.4138 1.6704 0.4119 0.0969 0.4991 0.0097 0.5053 :VZZ002: EFG INSIDE SPHERE 2 = -0.372234 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418892 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3944 4.3116 0.3251 0.0161 0.3697 0.0041 0.3572 :VZZ003: EFG INSIDE SPHERE 3 = 1.300760 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446256 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3809 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7156 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3557 0.2883 0.3483 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.145095 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.429648264 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2898506357 = 26.1323261892 sum_i Sigma_oo(i)*n(i)/2= 81.6583938592 *n/2= 81.6753626778 :EORB -0.644658436294 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215580480 Ry :2S 001: 2S -59.143185236 Ry :2PP001: 2P* -50.845134695 Ry :2P 001: 2P -49.927733078 Ry :3S 001: 3S -5.808107566 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 403.516 0.000 0.000 -403.516 :1S 002: 1S -152.080205194 Ry :2S 002: 2S -11.709482495 Ry :2PP002: 2P* -8.114846246 Ry :2P 002: 2P -8.047531401 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507281755 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.545 0.000 0.000 -789.545 :1S 004: 1S -2844.631421679 Ry :2S 004: 2S -451.615612355 Ry :2PP004: 2P* -425.829914044 Ry :2P 004: 2P -395.464563512 Ry :3S 004: 3S -95.620524169 Ry :3PP004: 3P* -84.754561095 Ry :3P 004: 3P -78.836080288 Ry :3DD004: 3D* -59.814230309 Ry :3D 004: 3D -58.548073097 Ry :4S 004: 4S -18.326679746 Ry :4PP004: 4P* -14.329891833 Ry :4P 004: 4P -13.072155688 Ry :4DD004: 4D* -6.523817732 Ry :4D 004: 4D -6.305715384 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.208936 0.000000 14883.130986 14889.339922 :RTO002: 2 12.225088 0.000000 2355.949514 2368.174602 :RTO003: 3 15.204922 0.000000 304.047048 319.251970 :RTO004: 4 321.396414 0.000000 350518.774568 350840.170982 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211682 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660744 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057202 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188924 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434518 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7330052 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643090 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065181 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190131 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436572 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012859 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007222 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000942 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001503 :DIS : CHARGE DISTANCE ( 0.0012859 for atom 1 spin 1) 0.0005631 :BIG check (qbig,qrms,qtot) 0.429D-03 0.525D-03 0.563D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73494 DISTAN 0.0001821 :CHARG: CLM CHARGE TOTAL 6.14366 DISTAN 0.0003233 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 56 :INFO : Reduction 1.0000 Expected 0.0113 Next 0.0118 All 1.0002 :INFO : Bounds 0.821D-01 0.200D+00 0.845D+01 0.821D-01 :DIRM : MEMORY 8/8 RESCALE 3.926 RED 1.000 PRED 0.011 NEXT 0.012 :INFO : DMIXM and Projections 0.821D-01 0.118D-01 :DIRP : |BROYD|= 0.194D-04 |PRATT|= 0.220D-03 ANGLE= 75.3 DEGREES :DIRB : |BROYD|= 0.552D-04 |PRATT|= 0.113D-02 ANGLE= 68.4 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7330099 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643113 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065166 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190124 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436547 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552942 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.974 0.000 0.000 50.974 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.440 0.000 0.000 127.440 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.974 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.440 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.974000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.440000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE452:452. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51418E+00 :EFG001: EFG = 1.52000 *10**21 V / m**2 V20 TOT/SRF= 1.31636 -0.07500 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76000 0.00000 0.00000 -0.76000 0.00000 0.00000 0.00000 -0.76000 0.00000 0.00000 -0.76000 0.00000 0.00000 0.00000 1.52000 0.00000 0.00000 1.52000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33843E+00 :EFG002: EFG = -0.46307 *10**21 V / m**2 V20 TOT/SRF= -0.40103 -0.05008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23154 0.00000 0.00000 0.23154 0.00000 0.00000 0.00000 0.23154 0.00000 0.00000 0.23154 0.00000 0.00000 0.00000 -0.46307 0.00000 0.00000 -0.46307 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66672E+00 :EFG003: EFG = 1.22041 *10**21 V / m**2 V20 TOT/SRF= 1.05690 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61020 0.00000 0.00000 -0.61020 0.00000 0.00000 0.00000 -0.61020 0.00000 0.00000 -0.61020 0.00000 0.00000 0.00000 1.22041 0.00000 0.00000 1.22041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10467E+00 :EFG004: EFG = 1.15548 *10**21 V / m**2 V20 TOT/SRF= 1.00068 0.00537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57774 0.00000 0.00000 -0.57774 0.00000 0.00000 0.00000 -0.57774 0.00000 0.00000 -0.57774 0.00000 0.00000 0.00000 1.15548 0.00000 0.00000 1.15548 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 454.484 0.000 0.000 454.484 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.039 0.000 0.000 917.039 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4690903E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4690903E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2797017E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2797017E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748227E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748227E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125486E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125486E-02 :DEN : DENSITY INTEGRALS = -15949.614169 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22560 -0.39842 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61709 0.22560 -0.84268 v5,v5c,v5x -1.21279 -0.39842 -0.81437 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35867 1.00391 -0.64524 v5,v5c,v5x 0.35867 1.00391 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3211969 -3.3211969 -3.3160963 -3.3160963 -3.3070516 :EIG00006: -3.3059054 -1.6910227 -1.6735844 -0.7673937 -0.6597547 :EIG00011: -0.5027063 -0.5027063 -0.4780535 -0.4676839 -0.4676839 :EIG00016: -0.3794331 -0.2207072 -0.1128927 0.2687894 0.3078914 :EIG00021: 0.3151663 0.3310213 0.3310213 0.3423957 0.3423957 :EIG00026: 0.3568860 0.3988397 0.4056560 0.4056560 0.4525630 :EIG00031: 0.4525630 0.5154817 0.5479602 0.5797933 0.5834790 :EIG00036: 0.5834790 0.6026838 0.7367669 0.7874890 0.7997763 :EIG00041: 0.7997763 0.8127077 0.8737035 0.8806397 0.8897975 :EIG00046: 0.8897975 0.8992837 0.8992837 0.9011302 0.9026668 :EIG00051: 0.9111164 0.9111164 0.9147260 0.9198996 0.9244821 :EIG00056: 0.9244821 0.9554741 0.9736178 1.0004052 1.0325468 :EIG00061: 1.0561884 1.0890078 1.1239311 1.1239311 1.1249863 :EIG00066: 1.1301063 1.1301063 1.2248986 1.2982048 1.2982048 :EIG00071: 1.3102834 1.3895004 1.4508357 1.4508357 1.4795659 :EIG00076: 1.5032604 1.5180810 1.5733295 1.6776430 1.6776430 :EIG00081: 1.7015403 1.7511005 1.7511005 1.9061635 1.9477154 :EIG00086: 1.9477154 1.9625997 1.9908950 1.9908950 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383308 0.448475 2.00000000 :BAN00029: 29 0.398863 0.453000 2.00000000 :BAN00030: 30 0.425015 0.461448 2.00000000 :BAN00031: 31 0.452563 0.476036 2.00000000 :BAN00032: 32 0.462959 0.521345 2.00000000 :BAN00033: 33 0.490347 0.547960 2.00000000 :BAN00034: 34 0.491158 0.583963 1.99908381 :BAN00035: 35 0.519229 0.583963 1.99838820 :BAN00036: 36 0.528876 0.598377 1.77699641 :BAN00037: 37 0.549398 0.707183 0.12072533 :BAN00038: 38 0.550787 0.738182 0.10480625 :BAN00039: 39 0.625605 0.788123 0.00000000 :BAN00040: 40 0.626038 0.799776 0.00000000 :BAN00041: 41 0.790849 0.877340 0.00000000 :BAN00042: 42 0.812708 0.878506 0.00000000 :BAN00043: 43 0.856862 0.884371 0.00000000 Energy to separate low and high energystates: 0.16420 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08257 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65543 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867590 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3521 6.3775 6.1075 0.0247 2.0970 4.2805 0.0000 1.2457 1.2912 1.0908 2.4798 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1874 6.0594 -3.2734 0.0909 -0.1329 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4005 0.3181 0.4107 6.0166 0.5049 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.682977 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906652 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6883 0.0983 0.0102 0.5636 1.1247 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0268 -0.1476 0.0179 -0.3334 0.0014 -1.4300 0.0004 -1.9279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.4138 1.6704 0.4119 0.0969 0.4991 0.0097 0.5053 :VZZ002: EFG INSIDE SPHERE 2 = -0.372254 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418893 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3944 4.3116 0.3251 0.0161 0.3697 0.0041 0.3572 :VZZ003: EFG INSIDE SPHERE 3 = 1.300748 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446260 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7156 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3557 0.2883 0.3483 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.145084 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.429636589 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2898506357 = 26.1323261892 sum_i Sigma_oo(i)*n(i)/2= 81.6583938592 *n/2= 81.6753626778 :EORB -0.644658436294 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215581519 Ry :2S 001: 2S -59.143185085 Ry :2PP001: 2P* -50.845134703 Ry :2P 001: 2P -49.927733072 Ry :3S 001: 3S -5.808105893 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 403.511 0.000 0.000 -403.511 :1S 002: 1S -152.080205975 Ry :2S 002: 2S -11.709482454 Ry :2PP002: 2P* -8.114846270 Ry :2P 002: 2P -8.047531422 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507282986 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.592 0.000 0.000 -789.592 :1S 004: 1S -2844.631426466 Ry :2S 004: 2S -451.615617160 Ry :2PP004: 2P* -425.829918846 Ry :2P 004: 2P -395.464568315 Ry :3S 004: 3S -95.620528880 Ry :3PP004: 3P* -84.754565814 Ry :3P 004: 3P -78.836084992 Ry :3DD004: 3D* -59.814235041 Ry :3D 004: 3D -58.548077825 Ry :4S 004: 4S -18.326683645 Ry :4PP004: 4P* -14.329895678 Ry :4P 004: 4P -13.072159462 Ry :4DD004: 4D* -6.523821351 Ry :4D 004: 4D -6.305718979 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.208928 0.000000 14883.131024 14889.339952 :RTO002: 2 12.225089 0.000000 2355.949522 2368.174611 :RTO003: 3 15.204923 0.000000 304.047048 319.251971 :RTO004: 4 321.396517 0.000000 350518.774648 350840.171165 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211735 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660656 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057216 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188932 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434556 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7330099 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643113 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065166 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190124 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436547 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012779 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007196 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000930 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001467 :DIS : CHARGE DISTANCE ( 0.0012779 for atom 1 spin 1) 0.0005593 :BIG check (qbig,qrms,qtot) 0.426D-03 0.522D-03 0.559D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73496 DISTAN 0.0001814 :CHARG: CLM CHARGE TOTAL 6.14366 DISTAN 0.0003214 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 57 :INFO : Reduction 0.9951 Expected 0.0118 Next 0.0116 All 0.9942 :INFO : Bounds 0.826D-01 0.200D+00 0.862D+01 0.826D-01 :DIRM : MEMORY 8/8 RESCALE 4.079 RED 0.995 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.826D-01 0.116D-01 :DIRP : |BROYD|= 0.135D-04 |PRATT|= 0.229D-03 ANGLE= 106.3 DEGREES :DIRB : |BROYD|= 0.503D-04 |PRATT|= 0.114D-02 ANGLE= 110.7 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7330024 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643106 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065182 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190130 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436570 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552940 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.973 0.000 0.000 50.973 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.447 0.000 0.000 127.447 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.973 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.447 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.973000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.447000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE453:453. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51418E+00 :EFG001: EFG = 1.51952 *10**21 V / m**2 V20 TOT/SRF= 1.31594 -0.07500 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75976 0.00000 0.00000 -0.75976 0.00000 0.00000 0.00000 -0.75976 0.00000 0.00000 -0.75976 0.00000 0.00000 0.00000 1.51952 0.00000 0.00000 1.51952 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33843E+00 :EFG002: EFG = -0.46308 *10**21 V / m**2 V20 TOT/SRF= -0.40104 -0.05008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23154 0.00000 0.00000 0.23154 0.00000 0.00000 0.00000 0.23154 0.00000 0.00000 0.23154 0.00000 0.00000 0.00000 -0.46308 0.00000 0.00000 -0.46308 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66672E+00 :EFG003: EFG = 1.22039 *10**21 V / m**2 V20 TOT/SRF= 1.05689 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61019 0.00000 0.00000 -0.61019 0.00000 0.00000 0.00000 -0.61019 0.00000 0.00000 -0.61019 0.00000 0.00000 0.00000 1.22039 0.00000 0.00000 1.22039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10467E+00 :EFG004: EFG = 1.15561 *10**21 V / m**2 V20 TOT/SRF= 1.00079 0.00537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57781 0.00000 0.00000 -0.57781 0.00000 0.00000 0.00000 -0.57781 0.00000 0.00000 -0.57781 0.00000 0.00000 0.00000 1.15561 0.00000 0.00000 1.15561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 454.491 0.000 0.000 454.491 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.007 0.000 0.000 917.007 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4690904E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4690904E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2796996E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2796996E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748226E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748226E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125484E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125484E-02 :DEN : DENSITY INTEGRALS = -15949.614488 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22560 -0.39842 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61708 0.22560 -0.84268 v5,v5c,v5x -1.21279 -0.39842 -0.81437 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35867 1.00391 -0.64524 v5,v5c,v5x 0.35867 1.00391 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3211984 -3.3211984 -3.3160978 -3.3160978 -3.3070526 :EIG00006: -3.3059063 -1.6910212 -1.6735830 -0.7673927 -0.6597537 :EIG00011: -0.5027051 -0.5027051 -0.4780523 -0.4676827 -0.4676827 :EIG00016: -0.3794321 -0.2207078 -0.1128932 0.2687894 0.3078908 :EIG00021: 0.3151671 0.3310221 0.3310221 0.3423948 0.3423948 :EIG00026: 0.3568859 0.3988382 0.4056553 0.4056553 0.4525639 :EIG00031: 0.4525639 0.5154807 0.5479586 0.5797925 0.5834779 :EIG00036: 0.5834779 0.6026822 0.7367670 0.7874893 0.7997757 :EIG00041: 0.7997757 0.8127086 0.8737026 0.8806419 0.8897996 :EIG00046: 0.8897996 0.8992857 0.8992857 0.9011323 0.9026684 :EIG00051: 0.9111186 0.9111186 0.9147261 0.9199017 0.9244843 :EIG00056: 0.9244843 0.9554749 0.9736194 1.0004061 1.0325479 :EIG00061: 1.0561894 1.0890078 1.1239311 1.1239311 1.1249866 :EIG00066: 1.1301068 1.1301068 1.2248988 1.2982051 1.2982051 :EIG00071: 1.3102838 1.3895004 1.4508357 1.4508357 1.4795652 :EIG00076: 1.5032599 1.5180806 1.5733298 1.6776427 1.6776427 :EIG00081: 1.7015399 1.7511009 1.7511009 1.9061633 1.9477154 :EIG00086: 1.9477154 1.9625996 1.9908949 1.9908949 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383309 0.448475 2.00000000 :BAN00029: 29 0.398862 0.453001 2.00000000 :BAN00030: 30 0.425016 0.461448 2.00000000 :BAN00031: 31 0.452564 0.476035 2.00000000 :BAN00032: 32 0.462958 0.521344 2.00000000 :BAN00033: 33 0.490345 0.547959 2.00000000 :BAN00034: 34 0.491156 0.583962 1.99908415 :BAN00035: 35 0.519228 0.583962 1.99838890 :BAN00036: 36 0.528875 0.598376 1.77699463 :BAN00037: 37 0.549397 0.707182 0.12072583 :BAN00038: 38 0.550786 0.738182 0.10480650 :BAN00039: 39 0.625604 0.788123 0.00000000 :BAN00040: 40 0.626036 0.799776 0.00000000 :BAN00041: 41 0.790849 0.877342 0.00000000 :BAN00042: 42 0.812709 0.878508 0.00000000 :BAN00043: 43 0.856863 0.884372 0.00000000 Energy to separate low and high energystates: 0.16420 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08257 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65543 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867598 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3521 6.3775 6.1075 0.0247 2.0970 4.2805 0.0000 1.2457 1.2912 1.0908 2.4798 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1874 6.0594 -3.2734 0.0909 -0.1329 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4005 0.3181 0.4107 6.0166 0.5049 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.683093 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906651 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6883 0.0983 0.0102 0.5636 1.1247 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0268 -0.1476 0.0179 -0.3334 0.0014 -1.4300 0.0004 -1.9279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.4138 1.6704 0.4119 0.0969 0.4991 0.0097 0.5053 :VZZ002: EFG INSIDE SPHERE 2 = -0.372239 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418892 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3944 4.3116 0.3251 0.0161 0.3697 0.0041 0.3572 :VZZ003: EFG INSIDE SPHERE 3 = 1.300757 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446257 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3809 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7156 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3557 0.2883 0.3483 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.145111 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.429644490 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2898506357 = 26.1323261892 sum_i Sigma_oo(i)*n(i)/2= 81.6583938592 *n/2= 81.6753626778 :EORB -0.644658436294 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215581366 Ry :2S 001: 2S -59.143185582 Ry :2PP001: 2P* -50.845135112 Ry :2P 001: 2P -49.927733489 Ry :3S 001: 3S -5.808107208 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 403.517 0.000 0.000 -403.517 :1S 002: 1S -152.080205048 Ry :2S 002: 2S -11.709482087 Ry :2PP002: 2P* -8.114845858 Ry :2P 002: 2P -8.047531013 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507281680 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.563 0.000 0.000 -789.563 :1S 004: 1S -2844.631422532 Ry :2S 004: 2S -451.615613240 Ry :2PP004: 2P* -425.829914922 Ry :2P 004: 2P -395.464564393 Ry :3S 004: 3S -95.620525089 Ry :3PP004: 3P* -84.754562014 Ry :3P 004: 3P -78.836081206 Ry :3DD004: 3D* -59.814231226 Ry :3D 004: 3D -58.548074014 Ry :4S 004: 4S -18.326680536 Ry :4PP004: 4P* -14.329892614 Ry :4P 004: 4P -13.072156457 Ry :4DD004: 4D* -6.523818475 Ry :4D 004: 4D -6.305716123 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.208934 0.000000 14883.131000 14889.339934 :RTO002: 2 12.225086 0.000000 2355.949516 2368.174603 :RTO003: 3 15.204921 0.000000 304.047048 319.251969 :RTO004: 4 321.396432 0.000000 350518.774572 350840.171004 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211703 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660728 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057198 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188923 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434528 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7330024 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643106 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065182 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190130 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436570 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012839 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007226 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000943 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001496 :DIS : CHARGE DISTANCE ( 0.0012839 for atom 1 spin 1) 0.0005626 :BIG check (qbig,qrms,qtot) 0.428D-03 0.525D-03 0.563D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73495 DISTAN 0.0001821 :CHARG: CLM CHARGE TOTAL 6.14366 DISTAN 0.0003231 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 58 :INFO : Reduction 1.0044 Expected 0.0116 Next 0.0117 All 1.0051 :INFO : Bounds 0.822D-01 0.200D+00 0.854D+01 0.822D-01 :DIRM : MEMORY 8/8 RESCALE 4.142 RED 1.004 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.822D-01 0.117D-01 :DIRP : |BROYD|= 0.479D-04 |PRATT|= 0.233D-03 ANGLE= 86.7 DEGREES :DIRB : |BROYD|= 0.913D-04 |PRATT|= 0.114D-02 ANGLE= 77.0 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7330135 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643088 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065166 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190125 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436554 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552942 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.974 0.000 0.000 50.974 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.444 0.000 0.000 127.444 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.974 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.444 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.974000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.444000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE454:454. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51418E+00 :EFG001: EFG = 1.52051 *10**21 V / m**2 V20 TOT/SRF= 1.31680 -0.07499 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76026 0.00000 0.00000 -0.76026 0.00000 0.00000 0.00000 -0.76026 0.00000 0.00000 -0.76026 0.00000 0.00000 0.00000 1.52051 0.00000 0.00000 1.52051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33843E+00 :EFG002: EFG = -0.46295 *10**21 V / m**2 V20 TOT/SRF= -0.40093 -0.05008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23148 0.00000 0.00000 0.23148 0.00000 0.00000 0.00000 0.23148 0.00000 0.00000 0.23148 0.00000 0.00000 0.00000 -0.46295 0.00000 0.00000 -0.46295 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66672E+00 :EFG003: EFG = 1.22043 *10**21 V / m**2 V20 TOT/SRF= 1.05692 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61021 0.00000 0.00000 -0.61021 0.00000 0.00000 0.00000 -0.61021 0.00000 0.00000 -0.61021 0.00000 0.00000 0.00000 1.22043 0.00000 0.00000 1.22043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10467E+00 :EFG004: EFG = 1.15559 *10**21 V / m**2 V20 TOT/SRF= 1.00077 0.00537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57780 0.00000 0.00000 -0.57780 0.00000 0.00000 0.00000 -0.57780 0.00000 0.00000 -0.57780 0.00000 0.00000 0.00000 1.15559 0.00000 0.00000 1.15559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 454.450 0.000 0.000 454.450 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.012 0.000 0.000 917.012 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4690988E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4690988E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2797120E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2797120E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748235E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748235E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125487E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125487E-02 :DEN : DENSITY INTEGRALS = -15949.614449 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22560 -0.39841 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61709 0.22560 -0.84268 v5,v5c,v5x -1.21278 -0.39841 -0.81437 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35867 1.00391 -0.64524 v5,v5c,v5x 0.35867 1.00391 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3211952 -3.3211952 -3.3160947 -3.3160947 -3.3070521 :EIG00006: -3.3059058 -1.6910224 -1.6735841 -0.7673940 -0.6597552 :EIG00011: -0.5027062 -0.5027062 -0.4780532 -0.4676838 -0.4676838 :EIG00016: -0.3794329 -0.2207062 -0.1128921 0.2687896 0.3078917 :EIG00021: 0.3151657 0.3310210 0.3310210 0.3423962 0.3423962 :EIG00026: 0.3568865 0.3988417 0.4056567 0.4056567 0.4525626 :EIG00031: 0.4525626 0.5154816 0.5479621 0.5797930 0.5834796 :EIG00036: 0.5834796 0.6026856 0.7367670 0.7874891 0.7997765 :EIG00041: 0.7997765 0.8127078 0.8737051 0.8806405 0.8897983 :EIG00046: 0.8897983 0.8992846 0.8992846 0.9011311 0.9026674 :EIG00051: 0.9111174 0.9111174 0.9147267 0.9199004 0.9244830 :EIG00056: 0.9244830 0.9554739 0.9736187 1.0004053 1.0325472 :EIG00061: 1.0561884 1.0890081 1.1239315 1.1239315 1.1249859 :EIG00066: 1.1301067 1.1301067 1.2248987 1.2982050 1.2982050 :EIG00071: 1.3102833 1.3895008 1.4508361 1.4508361 1.4795668 :EIG00076: 1.5032609 1.5180811 1.5733295 1.6776435 1.6776435 :EIG00081: 1.7015414 1.7511005 1.7511005 1.9061635 1.9477153 :EIG00086: 1.9477153 1.9626000 1.9908954 1.9908954 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383308 0.448474 2.00000000 :BAN00029: 29 0.398865 0.453000 2.00000000 :BAN00030: 30 0.425015 0.461448 2.00000000 :BAN00031: 31 0.452563 0.476038 2.00000000 :BAN00032: 32 0.462960 0.521344 2.00000000 :BAN00033: 33 0.490347 0.547962 2.00000000 :BAN00034: 34 0.491159 0.583963 1.99908300 :BAN00035: 35 0.519230 0.583963 1.99838657 :BAN00036: 36 0.528876 0.598377 1.77700493 :BAN00037: 37 0.549399 0.707183 0.12072216 :BAN00038: 38 0.550788 0.738182 0.10480335 :BAN00039: 39 0.625606 0.788123 0.00000000 :BAN00040: 40 0.626039 0.799777 0.00000000 :BAN00041: 41 0.790849 0.877341 0.00000000 :BAN00042: 42 0.812708 0.878506 0.00000000 :BAN00043: 43 0.856862 0.884371 0.00000000 Energy to separate low and high energystates: 0.16420 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08257 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65543 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867586 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3521 6.3775 6.1075 0.0247 2.0970 4.2805 0.0000 1.2457 1.2912 1.0908 2.4798 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1874 6.0594 -3.2734 0.0909 -0.1329 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4005 0.3181 0.4108 6.0166 0.5049 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.682482 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906654 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6883 0.0983 0.0102 0.5636 1.1247 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0268 -0.1476 0.0179 -0.3334 0.0014 -1.4300 0.0004 -1.9279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.4138 1.6704 0.4119 0.0969 0.4991 0.0097 0.5053 :VZZ002: EFG INSIDE SPHERE 2 = -0.372303 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418895 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3944 4.3116 0.3251 0.0161 0.3697 0.0041 0.3572 :VZZ003: EFG INSIDE SPHERE 3 = 1.300743 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446259 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7156 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3557 0.2883 0.3483 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.144994 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.429607868 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2898506357 = 26.1323261892 sum_i Sigma_oo(i)*n(i)/2= 81.6583938592 *n/2= 81.6753626778 :EORB -0.644658436294 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215580915 Ry :2S 001: 2S -59.143184364 Ry :2PP001: 2P* -50.845134004 Ry :2P 001: 2P -49.927732371 Ry :3S 001: 3S -5.808104949 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 403.483 0.000 0.000 -403.483 :1S 002: 1S -152.080204477 Ry :2S 002: 2S -11.709481753 Ry :2PP002: 2P* -8.114845503 Ry :2P 002: 2P -8.047530658 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507283487 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.569 0.000 0.000 -789.569 :1S 004: 1S -2844.631422986 Ry :2S 004: 2S -451.615613951 Ry :2PP004: 2P* -425.829915579 Ry :2P 004: 2P -395.464565069 Ry :3S 004: 3S -95.620526234 Ry :3PP004: 3P* -84.754563138 Ry :3P 004: 3P -78.836082351 Ry :3DD004: 3D* -59.814232314 Ry :3D 004: 3D -58.548075110 Ry :4S 004: 4S -18.326681969 Ry :4PP004: 4P* -14.329894043 Ry :4P 004: 4P -13.072157885 Ry :4DD004: 4D* -6.523819887 Ry :4D 004: 4D -6.305717534 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.208927 0.000000 14883.131038 14889.339964 :RTO002: 2 12.225089 0.000000 2355.949512 2368.174602 :RTO003: 3 15.204923 0.000000 304.047048 319.251971 :RTO004: 4 321.396466 0.000000 350518.774523 350840.170989 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211786 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660614 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057230 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188945 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434545 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7330135 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643088 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065166 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190125 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436554 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012761 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007182 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000921 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001472 :DIS : CHARGE DISTANCE ( 0.0012761 for atom 1 spin 1) 0.0005584 :BIG check (qbig,qrms,qtot) 0.425D-03 0.521D-03 0.558D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73496 DISTAN 0.0001811 :CHARG: CLM CHARGE TOTAL 6.14366 DISTAN 0.0003206 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 59 :INFO : Reduction 0.9934 Expected 0.0117 Next 0.0134 All 0.9925 :INFO : Bounds 0.828D-01 0.200D+00 0.746D+01 0.828D-01 :DIRM : MEMORY 8/8 RESCALE 4.314 RED 0.993 PRED 0.012 NEXT 0.013 :INFO : DMIXM and Projections 0.828D-01 0.134D-01 :DIRP : |BROYD|= 0.294D-04 |PRATT|= 0.243D-03 ANGLE= 86.6 DEGREES :DIRB : |BROYD|= 0.456D-04 |PRATT|= 0.114D-02 ANGLE= 87.1 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7330108 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643093 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065165 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190127 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436562 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552941 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.967 0.000 0.000 50.967 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.443 0.000 0.000 127.443 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.967 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.443 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.967000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.443000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE455:455. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51418E+00 :EFG001: EFG = 1.52010 *10**21 V / m**2 V20 TOT/SRF= 1.31645 -0.07500 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76005 0.00000 0.00000 -0.76005 0.00000 0.00000 0.00000 -0.76005 0.00000 0.00000 -0.76005 0.00000 0.00000 0.00000 1.52010 0.00000 0.00000 1.52010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33842E+00 :EFG002: EFG = -0.46300 *10**21 V / m**2 V20 TOT/SRF= -0.40097 -0.05008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23150 0.00000 0.00000 0.23150 0.00000 0.00000 0.00000 0.23150 0.00000 0.00000 0.23150 0.00000 0.00000 0.00000 -0.46300 0.00000 0.00000 -0.46300 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66672E+00 :EFG003: EFG = 1.22040 *10**21 V / m**2 V20 TOT/SRF= 1.05690 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61020 0.00000 0.00000 -0.61020 0.00000 0.00000 0.00000 -0.61020 0.00000 0.00000 -0.61020 0.00000 0.00000 0.00000 1.22040 0.00000 0.00000 1.22040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10467E+00 :EFG004: EFG = 1.15563 *10**21 V / m**2 V20 TOT/SRF= 1.00080 0.00537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57781 0.00000 0.00000 -0.57781 0.00000 0.00000 0.00000 -0.57781 0.00000 0.00000 -0.57781 0.00000 0.00000 0.00000 1.15563 0.00000 0.00000 1.15563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 454.492 0.000 0.000 454.492 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.991 0.000 0.000 916.991 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4690928E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4690928E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2797081E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2797081E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748233E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748233E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125486E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125486E-02 :DEN : DENSITY INTEGRALS = -15949.614467 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22560 -0.39842 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61708 0.22560 -0.84268 v5,v5c,v5x -1.21279 -0.39842 -0.81437 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35867 1.00391 -0.64524 v5,v5c,v5x 0.35867 1.00391 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3211978 -3.3211978 -3.3160973 -3.3160973 -3.3070532 :EIG00006: -3.3059070 -1.6910213 -1.6735830 -0.7673928 -0.6597539 :EIG00011: -0.5027051 -0.5027051 -0.4780523 -0.4676827 -0.4676827 :EIG00016: -0.3794322 -0.2207081 -0.1128937 0.2687894 0.3078906 :EIG00021: 0.3151670 0.3310219 0.3310219 0.3423945 0.3423945 :EIG00026: 0.3568859 0.3988387 0.4056550 0.4056550 0.4525637 :EIG00031: 0.4525637 0.5154804 0.5479592 0.5797922 0.5834778 :EIG00036: 0.5834778 0.6026827 0.7367669 0.7874892 0.7997754 :EIG00041: 0.7997754 0.8127084 0.8737029 0.8806418 0.8897995 :EIG00046: 0.8897995 0.8992855 0.8992855 0.9011322 0.9026682 :EIG00051: 0.9111184 0.9111184 0.9147261 0.9199015 0.9244842 :EIG00056: 0.9244842 0.9554750 0.9736192 1.0004060 1.0325476 :EIG00061: 1.0561894 1.0890077 1.1239311 1.1239311 1.1249864 :EIG00066: 1.1301067 1.1301067 1.2248986 1.2982050 1.2982050 :EIG00071: 1.3102836 1.3895004 1.4508357 1.4508357 1.4795651 :EIG00076: 1.5032597 1.5180805 1.5733299 1.6776428 1.6776428 :EIG00081: 1.7015398 1.7511008 1.7511008 1.9061633 1.9477152 :EIG00086: 1.9477152 1.9625996 1.9908948 1.9908948 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383308 0.448475 2.00000000 :BAN00029: 29 0.398862 0.453001 2.00000000 :BAN00030: 30 0.425016 0.461448 2.00000000 :BAN00031: 31 0.452564 0.476035 2.00000000 :BAN00032: 32 0.462958 0.521343 2.00000000 :BAN00033: 33 0.490345 0.547959 2.00000000 :BAN00034: 34 0.491157 0.583961 1.99908401 :BAN00035: 35 0.519228 0.583961 1.99838863 :BAN00036: 36 0.528875 0.598376 1.77699786 :BAN00037: 37 0.549397 0.707182 0.12072439 :BAN00038: 38 0.550787 0.738182 0.10480511 :BAN00039: 39 0.625604 0.788123 0.00000000 :BAN00040: 40 0.626037 0.799775 0.00000000 :BAN00041: 41 0.790848 0.877342 0.00000000 :BAN00042: 42 0.812708 0.878508 0.00000000 :BAN00043: 43 0.856863 0.884372 0.00000000 Energy to separate low and high energystates: 0.16420 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08257 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65543 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867596 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3521 6.3775 6.1075 0.0247 2.0970 4.2805 0.0000 1.2457 1.2912 1.0908 2.4798 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0974 -0.1874 6.0594 -3.2734 0.0909 -0.1329 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4005 0.3181 0.4107 6.0166 0.5049 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.682786 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906653 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6883 0.0983 0.0102 0.5636 1.1247 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0268 -0.1476 0.0179 -0.3334 0.0014 -1.4300 0.0004 -1.9279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.4138 1.6704 0.4119 0.0969 0.4991 0.0097 0.5053 :VZZ002: EFG INSIDE SPHERE 2 = -0.372258 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418893 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6645 0.1814 -0.5468 0.0310 -0.6223 0.0092 -0.6559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3944 4.3116 0.3251 0.0161 0.3697 0.0041 0.3572 :VZZ003: EFG INSIDE SPHERE 3 = 1.300753 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446257 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3809 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6647 4.7156 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3557 0.2883 0.3483 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.145069 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.429648114 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2898506357 = 26.1323261892 sum_i Sigma_oo(i)*n(i)/2= 81.6583938592 *n/2= 81.6753626778 :EORB -0.644658436294 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215581194 Ry :2S 001: 2S -59.143185244 Ry :2PP001: 2P* -50.845134792 Ry :2P 001: 2P -49.927733168 Ry :3S 001: 3S -5.808107036 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 403.518 0.000 0.000 -403.518 :1S 002: 1S -152.080206497 Ry :2S 002: 2S -11.709483481 Ry :2PP002: 2P* -8.114847256 Ry :2P 002: 2P -8.047532410 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507282518 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.550 0.000 0.000 -789.550 :1S 004: 1S -2844.631421583 Ry :2S 004: 2S -451.615612619 Ry :2PP004: 2P* -425.829914230 Ry :2P 004: 2P -395.464563726 Ry :3S 004: 3S -95.620525038 Ry :3PP004: 3P* -84.754561936 Ry :3P 004: 3P -78.836081153 Ry :3DD004: 3D* -59.814231102 Ry :3D 004: 3D -58.548073899 Ry :4S 004: 4S -18.326680806 Ry :4PP004: 4P* -14.329892881 Ry :4P 004: 4P -13.072156725 Ry :4DD004: 4D* -6.523818731 Ry :4D 004: 4D -6.305716379 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.208934 0.000000 14883.131003 14889.339936 :RTO002: 2 12.225093 0.000000 2355.949518 2368.174612 :RTO003: 3 15.204923 0.000000 304.047048 319.251972 :RTO004: 4 321.396447 0.000000 350518.774511 350840.170957 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211679 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660711 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057223 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188931 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434525 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7330108 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8643093 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065165 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190127 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436562 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012831 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007189 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000931 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001494 :DIS : CHARGE DISTANCE ( 0.0012831 for atom 1 spin 1) 0.0005611 :BIG check (qbig,qrms,qtot) 0.428D-03 0.524D-03 0.561D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73495 DISTAN 0.0001814 :CHARG: CLM CHARGE TOTAL 6.14366 DISTAN 0.0003220 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 60 :INFO : Reduction 1.0030 Expected 0.0134 Next 0.2351 All 1.0042 :INFO : Bounds 0.824D-01 0.200D+00 0.425D+00 0.824D-01 :DIRM : MEMORY 8/8 RESCALE 4.451 RED 1.003 PRED 0.013 NEXT 0.235 :INFO : DMIXM and Projections 0.824D-01 0.235D+00 :DIRP : |BROYD|= 0.146D-02 |PRATT|= 0.250D-03 ANGLE= 55.3 DEGREES :DIRB : |BROYD|= 0.485D-02 |PRATT|= 0.114D-02 ANGLE= 57.2 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7332395 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645546 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9063100 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189670 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435487 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552941 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.974 0.000 0.000 50.974 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.441 0.000 0.000 127.441 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.974 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.441 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.974000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.441000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE456:456. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51436E+00 :EFG001: EFG = 1.56401 *10**21 V / m**2 V20 TOT/SRF= 1.35447 -0.07486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78201 0.00000 0.00000 -0.78201 0.00000 0.00000 0.00000 -0.78201 0.00000 0.00000 -0.78201 0.00000 0.00000 0.00000 1.56401 0.00000 0.00000 1.56401 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33846E+00 :EFG002: EFG = -0.46294 *10**21 V / m**2 V20 TOT/SRF= -0.40092 -0.04990 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23147 0.00000 0.00000 0.23147 0.00000 0.00000 0.00000 0.23147 0.00000 0.00000 0.23147 0.00000 0.00000 0.00000 -0.46294 0.00000 0.00000 -0.46294 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66663E+00 :EFG003: EFG = 1.22264 *10**21 V / m**2 V20 TOT/SRF= 1.05884 -0.05373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61132 0.00000 0.00000 -0.61132 0.00000 0.00000 0.00000 -0.61132 0.00000 0.00000 -0.61132 0.00000 0.00000 0.00000 1.22264 0.00000 0.00000 1.22264 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10460E+00 :EFG004: EFG = 1.14192 *10**21 V / m**2 V20 TOT/SRF= 0.98893 0.00538 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57096 0.00000 0.00000 -0.57096 0.00000 0.00000 0.00000 -0.57096 0.00000 0.00000 -0.57096 0.00000 0.00000 0.00000 1.14192 0.00000 0.00000 1.14192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 453.482 0.000 0.000 453.482 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.719 0.000 0.000 918.719 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687484E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687484E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2801204E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2801204E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748470E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748470E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125687E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125687E-02 :DEN : DENSITY INTEGRALS = -15949.604764 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22548 -0.39817 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61721 0.22548 -0.84268 v5,v5c,v5x -1.21256 -0.39817 -0.81438 :VZERY:v0,v0c,v0x -0.76722 0.00000 -0.76722 v5,v5c,v5x -0.76722 0.00000 -0.76722 :VZERX:v0,v0c,v0x 0.35869 1.00395 -0.64526 v5,v5c,v5x 0.35869 1.00395 -0.64526 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3209337 -3.3209337 -3.3158328 -3.3158328 -3.3068759 :EIG00006: -3.3057296 -1.6911286 -1.6736900 -0.7674949 -0.6598623 :EIG00011: -0.5028018 -0.5028018 -0.4781465 -0.4677785 -0.4677785 :EIG00016: -0.3795133 -0.2206481 -0.1128428 0.2687964 0.3079624 :EIG00021: 0.3150701 0.3309409 0.3309409 0.3425234 0.3425234 :EIG00026: 0.3569213 0.3990841 0.4057523 0.4057523 0.4524733 :EIG00031: 0.4524733 0.5156437 0.5482259 0.5799013 0.5836509 :EIG00036: 0.5836509 0.6029512 0.7367584 0.7874915 0.7998626 :EIG00041: 0.7998626 0.8126487 0.8738538 0.8805036 0.8896706 :EIG00046: 0.8896706 0.8991616 0.8991616 0.9010041 0.9025615 :EIG00051: 0.9109863 0.9109863 0.9147250 0.9197707 0.9243516 :EIG00056: 0.9243516 0.9554016 0.9735392 1.0003347 1.0324862 :EIG00061: 1.0561073 1.0890259 1.1239322 1.1239322 1.1249419 :EIG00066: 1.1300747 1.1300747 1.2248806 1.2981804 1.2981804 :EIG00071: 1.3102588 1.3895043 1.4508352 1.4508352 1.4796566 :EIG00076: 1.5033081 1.5181042 1.5732876 1.6776827 1.6776827 :EIG00081: 1.7015953 1.7510651 1.7510651 1.9061873 1.9477056 :EIG00086: 1.9477056 1.9626105 1.9909137 1.9909137 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383274 0.448419 2.00000000 :BAN00029: 29 0.399108 0.452917 2.00000000 :BAN00030: 30 0.424963 0.461517 2.00000000 :BAN00031: 31 0.452473 0.476253 2.00000000 :BAN00032: 32 0.463124 0.521509 2.00000000 :BAN00033: 33 0.490541 0.548226 2.00000000 :BAN00034: 34 0.491356 0.584130 1.99901533 :BAN00035: 35 0.519441 0.584130 1.99824831 :BAN00036: 36 0.529035 0.598463 1.77732008 :BAN00037: 37 0.549552 0.707269 0.12064018 :BAN00038: 38 0.550947 0.738190 0.10477609 :BAN00039: 39 0.625828 0.788179 0.00000000 :BAN00040: 40 0.626260 0.799863 0.00000000 :BAN00041: 41 0.790924 0.877212 0.00000000 :BAN00042: 42 0.812649 0.878377 0.00000000 :BAN00043: 43 0.856791 0.884273 0.00000000 Energy to separate low and high energystates: 0.16432 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08269 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65558 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866155 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3521 6.3775 6.1061 0.0247 2.0970 4.2805 0.0000 1.2457 1.2908 1.0905 2.4791 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1874 6.0594 -3.2732 0.0908 -0.1328 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4005 0.3181 0.4108 6.0153 0.5050 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.666271 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907096 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6887 0.0983 0.0102 0.5638 1.1249 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1476 0.0179 -0.3336 0.0014 -1.4303 0.0004 -1.9284 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.4139 1.6708 0.4119 0.0969 0.4992 0.0097 0.5054 :VZZ002: EFG INSIDE SPHERE 2 = -0.375877 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419046 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6646 0.1814 -0.5469 0.0310 -0.6224 0.0092 -0.6560 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3945 4.3117 0.3251 0.0161 0.3698 0.0041 0.3572 :VZZ003: EFG INSIDE SPHERE 3 = 1.300031 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446491 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3365 0.0000 0.0455 0.0480 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6648 4.7156 -0.4826 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3558 0.2884 0.3485 0.3605 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.141116 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.426079130 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2898506357 = 26.1323261892 sum_i Sigma_oo(i)*n(i)/2= 81.6583938592 *n/2= 81.6753626778 :EORB -0.644658436294 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215536905 Ry :2S 001: 2S -59.143048437 Ry :2PP001: 2P* -50.845010551 Ry :2P 001: 2P -49.927607778 Ry :3S 001: 3S -5.807871308 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.738 0.000 0.000 -402.738 :1S 002: 1S -152.080326915 Ry :2S 002: 2S -11.709556258 Ry :2PP002: 2P* -8.114923811 Ry :2P 002: 2P -8.047608753 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507399776 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.070 0.000 0.000 -791.070 :1S 004: 1S -2844.631533880 Ry :2S 004: 2S -451.615744965 Ry :2PP004: 2P* -425.830042326 Ry :2P 004: 2P -395.464693321 Ry :3S 004: 3S -95.620688034 Ry :3PP004: 3P* -84.754723545 Ry :3P 004: 3P -78.836243877 Ry :3DD004: 3D* -59.814390404 Ry :3D 004: 3D -58.548233662 Ry :4S 004: 4S -18.326843754 Ry :4PP004: 4P* -14.330054406 Ry :4P 004: 4P -13.072316791 Ry :4DD004: 4D* -6.523974811 Ry :4D 004: 4D -6.305871908 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.208095 0.000000 14883.133880 14889.341975 :RTO002: 2 12.225625 0.000000 2355.949717 2368.175342 :RTO003: 3 15.205052 0.000000 304.047032 319.252084 :RTO004: 4 321.400502 0.000000 350518.773013 350840.173515 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7223895 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8646300 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061648 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190464 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436869 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7332395 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645546 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9063100 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189670 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435487 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002086 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001314 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000694 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001266 :DIS : CHARGE DISTANCE ( 0.0002086 for atom 1 spin 1) 0.0001340 :BIG check (qbig,qrms,qtot) 0.695D-04 0.101D-03 0.134D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73587 DISTAN 0.0000794 :CHARG: CLM CHARGE TOTAL 6.14366 DISTAN 0.0000617 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 61 :INFO : Reduction 0.3379 Expected 0.2351 Next 0.9784 All 0.2081 :INFO : Bounds 0.165D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.165 RED 0.338 PRED 0.235 NEXT 0.978 :INFO : DMIXM and Projections 0.102D+00 0.978D+00 :DIRP : |BROYD|= 0.147D-03 |PRATT|= 0.127D-03 ANGLE= 21.6 DEGREES :DIRB : |BROYD|= 0.306D-03 |PRATT|= 0.293D-03 ANGLE= 30.8 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7332001 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645582 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9063010 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189759 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435649 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552674 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.744 0.000 0.000 50.744 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.649 0.000 0.000 127.649 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.744 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.649 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.744000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.649000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE457:457. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51436E+00 :EFG001: EFG = 1.55975 *10**21 V / m**2 V20 TOT/SRF= 1.35078 -0.07485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77987 0.00000 0.00000 -0.77987 0.00000 0.00000 0.00000 -0.77987 0.00000 0.00000 -0.77987 0.00000 0.00000 0.00000 1.55975 0.00000 0.00000 1.55975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33846E+00 :EFG002: EFG = -0.46330 *10**21 V / m**2 V20 TOT/SRF= -0.40123 -0.04992 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23165 0.00000 0.00000 0.23165 0.00000 0.00000 0.00000 0.23165 0.00000 0.00000 0.23165 0.00000 0.00000 0.00000 -0.46330 0.00000 0.00000 -0.46330 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66663E+00 :EFG003: EFG = 1.22262 *10**21 V / m**2 V20 TOT/SRF= 1.05882 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61131 0.00000 0.00000 -0.61131 0.00000 0.00000 0.00000 -0.61131 0.00000 0.00000 -0.61131 0.00000 0.00000 0.00000 1.22262 0.00000 0.00000 1.22262 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10460E+00 :EFG004: EFG = 1.14307 *10**21 V / m**2 V20 TOT/SRF= 0.98993 0.00537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57153 0.00000 0.00000 -0.57153 0.00000 0.00000 0.00000 -0.57153 0.00000 0.00000 -0.57153 0.00000 0.00000 0.00000 1.14307 0.00000 0.00000 1.14307 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 453.318 0.000 0.000 453.318 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.261 0.000 0.000 918.261 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687440E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687440E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2800898E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2800898E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748438E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748438E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125651E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125651E-02 :DEN : DENSITY INTEGRALS = -15949.606506 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22549 -0.39816 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61720 0.22549 -0.84268 v5,v5c,v5x -1.21255 -0.39816 -0.81439 :VZERY:v0,v0c,v0x -0.76722 0.00000 -0.76722 v5,v5c,v5x -0.76722 0.00000 -0.76722 :VZERX:v0,v0c,v0x 0.35869 1.00395 -0.64526 v5,v5c,v5x 0.35869 1.00395 -0.64526 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3209365 -3.3209365 -3.3158356 -3.3158356 -3.3068753 :EIG00006: -3.3057290 -1.6911211 -1.6736825 -0.7674876 -0.6598540 :EIG00011: -0.5027967 -0.5027967 -0.4781393 -0.4677735 -0.4677735 :EIG00016: -0.3795064 -0.2206486 -0.1128476 0.2687976 0.3079588 :EIG00021: 0.3150753 0.3309467 0.3309467 0.3425213 0.3425213 :EIG00026: 0.3569232 0.3990830 0.4057506 0.4057506 0.4524809 :EIG00031: 0.4524809 0.5156424 0.5482236 0.5798981 0.5836503 :EIG00036: 0.5836503 0.6029485 0.7367571 0.7874923 0.7998583 :EIG00041: 0.7998583 0.8126526 0.8738533 0.8805168 0.8896822 :EIG00046: 0.8896822 0.8991737 0.8991737 0.9010157 0.9025711 :EIG00051: 0.9109998 0.9109998 0.9147275 0.9197830 0.9243643 :EIG00056: 0.9243643 0.9554026 0.9735502 1.0003376 1.0324931 :EIG00061: 1.0561099 1.0890275 1.1239326 1.1239326 1.1249414 :EIG00066: 1.1300789 1.1300789 1.2248818 1.2981811 1.2981811 :EIG00071: 1.3102604 1.3895049 1.4508350 1.4508350 1.4796531 :EIG00076: 1.5033042 1.5181008 1.5732876 1.6776835 1.6776835 :EIG00081: 1.7015978 1.7510656 1.7510656 1.9061860 1.9477035 :EIG00086: 1.9477035 1.9626117 1.9909139 1.9909139 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383279 0.448425 2.00000000 :BAN00029: 29 0.399107 0.452924 2.00000000 :BAN00030: 30 0.424969 0.461520 2.00000000 :BAN00031: 31 0.452481 0.476252 2.00000000 :BAN00032: 32 0.463123 0.521508 2.00000000 :BAN00033: 33 0.490540 0.548224 2.00000000 :BAN00034: 34 0.491356 0.584129 1.99901225 :BAN00035: 35 0.519440 0.584129 1.99824185 :BAN00036: 36 0.529033 0.598460 1.77733051 :BAN00037: 37 0.549549 0.707266 0.12063928 :BAN00038: 38 0.550944 0.738189 0.10477611 :BAN00039: 39 0.625827 0.788176 0.00000000 :BAN00040: 40 0.626258 0.799858 0.00000000 :BAN00041: 41 0.790920 0.877224 0.00000000 :BAN00042: 42 0.812653 0.878389 0.00000000 :BAN00043: 43 0.856798 0.884282 0.00000000 Energy to separate low and high energystates: 0.16432 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08268 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868338 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3521 6.3774 6.1083 0.0247 2.0970 4.2805 0.0000 1.2478 1.2941 1.0898 2.4767 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1874 6.0594 -3.2732 0.0908 -0.1328 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4005 0.3180 0.4109 6.0175 0.5051 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.705167 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906597 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6882 0.0982 0.0102 0.5636 1.1246 0.0000 0.0165 0.0235 0.0223 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1476 0.0179 -0.3336 0.0014 -1.4303 0.0004 -1.9284 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.4137 1.6702 0.4120 0.0968 0.4992 0.0097 0.5054 :VZZ002: EFG INSIDE SPHERE 2 = -0.367710 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418904 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6646 0.1814 -0.5469 0.0310 -0.6224 0.0092 -0.6560 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3251 0.0161 0.3697 0.0041 0.3571 :VZZ003: EFG INSIDE SPHERE 3 = 1.301070 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446281 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6648 4.7156 -0.4826 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3481 0.3605 0.3462 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.150258 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.425039907 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2643327553 = 26.1287324827 sum_i Sigma_oo(i)*n(i)/2= 81.6359187253 *n/2= 81.6234765893 :EORB -0.640782380854 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215529560 Ry :2S 001: 2S -59.143049766 Ry :2PP001: 2P* -50.845010858 Ry :2P 001: 2P -49.927608177 Ry :3S 001: 3S -5.807873284 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.623 0.000 0.000 -402.623 :1S 002: 1S -152.080336190 Ry :2S 002: 2S -11.709566732 Ry :2PP002: 2P* -8.114934204 Ry :2P 002: 2P -8.047619147 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507385219 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.665 0.000 0.000 -790.665 :1S 004: 1S -2844.631519252 Ry :2S 004: 2S -451.615727546 Ry :2PP004: 2P* -425.830025508 Ry :2P 004: 2P -395.464676292 Ry :3S 004: 3S -95.620666565 Ry :3PP004: 3P* -84.754702247 Ry :3P 004: 3P -78.836222465 Ry :3DD004: 3D* -59.814369396 Ry :3D 004: 3D -58.548212599 Ry :4S 004: 4S -18.326824379 Ry :4PP004: 4P* -14.330035352 Ry :4P 004: 4P -13.072298101 Ry :4DD004: 4D* -6.523957020 Ry :4D 004: 4D -6.305854248 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.208598 0.000000 14883.133711 14889.342309 :RTO002: 2 12.227371 0.000000 2355.949745 2368.177116 :RTO003: 3 15.205024 0.000000 304.047029 319.252053 :RTO004: 4 321.399339 0.000000 350518.772975 350840.172313 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197266 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668132 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056658 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189042 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434766 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7332001 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645582 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9063010 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189759 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435649 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019852 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006091 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000547 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001115 :DIS : CHARGE DISTANCE ( 0.0019852 for atom 1 spin 1) 0.0006901 :BIG check (qbig,qrms,qtot) 0.662D-03 0.735D-03 0.690D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73580 DISTAN 0.0002114 :CHARG: CLM CHARGE TOTAL 6.14366 DISTAN 0.0005676 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 62 :INFO : Reduction 6.7677 Expected 0.9784 Next 0.1148 All 8.3444 :INFO : Bounds 0.511D-01 0.200D+00 0.871D+00 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 4.235 RED 6.768 PRED 0.978 NEXT 0.115 :INFO : DMIXM and Projections 0.511D-01 0.115D+00 :DIRP : |BROYD|= 0.130D-03 |PRATT|= 0.172D-03 ANGLE= 90.0 DEGREES :DIRB : |BROYD|= 0.372D-03 |PRATT|= 0.123D-02 ANGLE= 59.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7332283 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645710 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062932 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189697 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435519 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547882 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.695 0.000 0.000 50.695 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.596 0.000 0.000 127.596 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.695 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.596 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.695000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.596000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE458:458. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51437E+00 :EFG001: EFG = 1.56454 *10**21 V / m**2 V20 TOT/SRF= 1.35493 -0.07484 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78227 0.00000 0.00000 -0.78227 0.00000 0.00000 0.00000 -0.78227 0.00000 0.00000 -0.78227 0.00000 0.00000 0.00000 1.56454 0.00000 0.00000 1.56454 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33846E+00 :EFG002: EFG = -0.46313 *10**21 V / m**2 V20 TOT/SRF= -0.40108 -0.04990 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23156 0.00000 0.00000 0.23156 0.00000 0.00000 0.00000 0.23156 0.00000 0.00000 0.23156 0.00000 0.00000 0.00000 -0.46313 0.00000 0.00000 -0.46313 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66663E+00 :EFG003: EFG = 1.22276 *10**21 V / m**2 V20 TOT/SRF= 1.05894 -0.05373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61138 0.00000 0.00000 -0.61138 0.00000 0.00000 0.00000 -0.61138 0.00000 0.00000 -0.61138 0.00000 0.00000 0.00000 1.22276 0.00000 0.00000 1.22276 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10460E+00 :EFG004: EFG = 1.14173 *10**21 V / m**2 V20 TOT/SRF= 0.98877 0.00538 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57086 0.00000 0.00000 -0.57086 0.00000 0.00000 0.00000 -0.57086 0.00000 0.00000 -0.57086 0.00000 0.00000 0.00000 1.14173 0.00000 0.00000 1.14173 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 453.349 0.000 0.000 453.349 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.555 0.000 0.000 918.555 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687210E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687210E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2801297E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2801297E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748471E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748471E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125683E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125683E-02 :DEN : DENSITY INTEGRALS = -15949.605237 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22548 -0.39815 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61721 0.22548 -0.84268 v5,v5c,v5x -1.21254 -0.39815 -0.81438 :VZERY:v0,v0c,v0x -0.76722 0.00000 -0.76722 v5,v5c,v5x -0.76722 0.00000 -0.76722 :VZERX:v0,v0c,v0x 0.35869 1.00395 -0.64526 v5,v5c,v5x 0.35869 1.00395 -0.64526 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3209198 -3.3209198 -3.3158189 -3.3158189 -3.3068660 :EIG00006: -3.3057197 -1.6911301 -1.6736915 -0.7674959 -0.6598629 :EIG00011: -0.5028039 -0.5028039 -0.4781476 -0.4677807 -0.4677807 :EIG00016: -0.3795138 -0.2206456 -0.1128432 0.2687977 0.3079641 :EIG00021: 0.3150682 0.3309401 0.3309401 0.3425290 0.3425290 :EIG00026: 0.3569246 0.3990975 0.4057564 0.4057564 0.4524732 :EIG00031: 0.4524732 0.5156518 0.5482401 0.5799054 0.5836600 :EIG00036: 0.5836600 0.6029653 0.7367572 0.7874920 0.7998649 :EIG00041: 0.7998649 0.8126476 0.8738621 0.8805036 0.8896702 :EIG00046: 0.8896702 0.8991616 0.8991616 0.9010036 0.9025610 :EIG00051: 0.9109867 0.9109867 0.9147261 0.9197705 0.9243516 :EIG00056: 0.9243516 0.9553984 0.9735410 1.0003326 1.0324867 :EIG00061: 1.0561045 1.0890278 1.1239324 1.1239324 1.1249393 :EIG00066: 1.1300753 1.1300753 1.2248803 1.2981794 1.2981794 :EIG00071: 1.3102584 1.3895047 1.4508350 1.4508350 1.4796595 :EIG00076: 1.5033081 1.5181034 1.5732853 1.6776853 1.6776853 :EIG00081: 1.7015993 1.7510636 1.7510636 1.9061878 1.9477039 :EIG00086: 1.9477039 1.9626116 1.9909146 1.9909146 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383275 0.448420 2.00000000 :BAN00029: 29 0.399121 0.452917 2.00000000 :BAN00030: 30 0.424964 0.461522 2.00000000 :BAN00031: 31 0.452473 0.476265 2.00000000 :BAN00032: 32 0.463132 0.521518 2.00000000 :BAN00033: 33 0.490551 0.548240 2.00000000 :BAN00034: 34 0.491367 0.584139 1.99901012 :BAN00035: 35 0.519453 0.584139 1.99823753 :BAN00036: 36 0.529042 0.598466 1.77735364 :BAN00037: 37 0.549559 0.707272 0.12063552 :BAN00038: 38 0.550955 0.738190 0.10477476 :BAN00039: 39 0.625840 0.788180 0.00000000 :BAN00040: 40 0.626272 0.799865 0.00000000 :BAN00041: 41 0.790926 0.877212 0.00000000 :BAN00042: 42 0.812648 0.878377 0.00000000 :BAN00043: 43 0.856791 0.884273 0.00000000 Energy to separate low and high energystates: 0.16433 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08269 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868262 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3521 6.3774 6.1083 0.0247 2.0970 4.2805 0.0000 1.2478 1.2940 1.0897 2.4767 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1874 6.0594 -3.2732 0.0908 -0.1328 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4005 0.3180 0.4109 6.0175 0.5051 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.703503 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906614 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6882 0.0982 0.0102 0.5636 1.1246 0.0000 0.0165 0.0235 0.0223 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1476 0.0179 -0.3336 0.0014 -1.4303 0.0004 -1.9284 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.4137 1.6703 0.4120 0.0968 0.4992 0.0097 0.5054 :VZZ002: EFG INSIDE SPHERE 2 = -0.367930 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418919 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6646 0.1814 -0.5469 0.0310 -0.6224 0.0092 -0.6560 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3251 0.0161 0.3697 0.0041 0.3571 :VZZ003: EFG INSIDE SPHERE 3 = 1.300999 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446298 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6648 4.7156 -0.4826 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3481 0.3605 0.3462 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.150123 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.424884819 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2643327553 = 26.1287324827 sum_i Sigma_oo(i)*n(i)/2= 81.6359187253 *n/2= 81.6234765893 :EORB -0.640782380854 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215529047 Ry :2S 001: 2S -59.143040337 Ry :2PP001: 2P* -50.845002563 Ry :2P 001: 2P -49.927599780 Ry :3S 001: 3S -5.807858868 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.643 0.000 0.000 -402.643 :1S 002: 1S -152.080339893 Ry :2S 002: 2S -11.709566999 Ry :2PP002: 2P* -8.114934738 Ry :2P 002: 2P -8.047619668 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507397237 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.928 0.000 0.000 -790.928 :1S 004: 1S -2844.631531787 Ry :2S 004: 2S -451.615742467 Ry :2PP004: 2P* -425.830039921 Ry :2P 004: 2P -395.464690883 Ry :3S 004: 3S -95.620684999 Ry :3PP004: 3P* -84.754720528 Ry :3P 004: 3P -78.836240857 Ry :3DD004: 3D* -59.814387421 Ry :3D 004: 3D -58.548230674 Ry :4S 004: 4S -18.326841804 Ry :4PP004: 4P* -14.330052552 Ry :4P 004: 4P -13.072315054 Ry :4DD004: 4D* -6.523973346 Ry :4D 004: 4D -6.305870484 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.208570 0.000000 14883.133935 14889.342505 :RTO002: 2 12.227384 0.000000 2355.949745 2368.177129 :RTO003: 3 15.205044 0.000000 304.047029 319.252073 :RTO004: 4 321.399808 0.000000 350518.772929 350840.172736 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197791 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667376 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056834 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189187 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434939 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7332283 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645710 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062932 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189697 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435519 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019140 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005859 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000380 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001108 :DIS : CHARGE DISTANCE ( 0.0019140 for atom 1 spin 1) 0.0006622 :BIG check (qbig,qrms,qtot) 0.638D-03 0.709D-03 0.662D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73588 DISTAN 0.0002103 :CHARG: CLM CHARGE TOTAL 6.14366 DISTAN 0.0005489 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 63 :INFO : Reduction 0.9811 Expected 0.1148 Next 0.0710 All 0.9676 :INFO : Bounds 0.528D-01 0.200D+00 0.141D+01 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 4.305 RED 0.981 PRED 0.115 NEXT 0.071 :INFO : DMIXM and Projections 0.528D-01 0.710D-01 :DIRP : |BROYD|= 0.637D-03 |PRATT|= 0.180D-03 ANGLE= 80.1 DEGREES :DIRB : |BROYD|= 0.155D-02 |PRATT|= 0.123D-02 ANGLE= 118.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7331008 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645551 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062804 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189993 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436148 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547869 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.706 0.000 0.000 50.706 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.627 0.000 0.000 127.627 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.706 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.627 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.706000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.627000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE459:459. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51437E+00 :EFG001: EFG = 1.54261 *10**21 V / m**2 V20 TOT/SRF= 1.33594 -0.07481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77131 0.00000 0.00000 -0.77131 0.00000 0.00000 0.00000 -0.77131 0.00000 0.00000 -0.77131 0.00000 0.00000 0.00000 1.54261 0.00000 0.00000 1.54261 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33844E+00 :EFG002: EFG = -0.46451 *10**21 V / m**2 V20 TOT/SRF= -0.40228 -0.04998 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23226 0.00000 0.00000 0.23226 0.00000 0.00000 0.00000 0.23226 0.00000 0.00000 0.23226 0.00000 0.00000 0.00000 -0.46451 0.00000 0.00000 -0.46451 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66664E+00 :EFG003: EFG = 1.22253 *10**21 V / m**2 V20 TOT/SRF= 1.05874 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61127 0.00000 0.00000 -0.61127 0.00000 0.00000 0.00000 -0.61127 0.00000 0.00000 -0.61127 0.00000 0.00000 0.00000 1.22253 0.00000 0.00000 1.22253 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10460E+00 :EFG004: EFG = 1.14738 *10**21 V / m**2 V20 TOT/SRF= 0.99366 0.00534 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57369 0.00000 0.00000 -0.57369 0.00000 0.00000 0.00000 -0.57369 0.00000 0.00000 -0.57369 0.00000 0.00000 0.00000 1.14738 0.00000 0.00000 1.14738 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.768 0.000 0.000 452.768 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.910 0.000 0.000 916.910 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687795E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687795E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2799636E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2799636E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748294E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748294E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125499E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125499E-02 :DEN : DENSITY INTEGRALS = -15949.611217 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22551 -0.39814 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61717 0.22551 -0.84268 v5,v5c,v5x -1.21253 -0.39814 -0.81439 :VZERY:v0,v0c,v0x -0.76722 0.00000 -0.76722 v5,v5c,v5x -0.76722 0.00000 -0.76722 :VZERX:v0,v0c,v0x 0.35868 1.00393 -0.64525 v5,v5c,v5x 0.35868 1.00393 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3209609 -3.3209609 -3.3158602 -3.3158602 -3.3068807 :EIG00006: -3.3057344 -1.6910978 -1.6736592 -0.7674689 -0.6598343 :EIG00011: -0.5027817 -0.5027817 -0.4781165 -0.4677588 -0.4677588 :EIG00016: -0.3794858 -0.2206481 -0.1128598 0.2687979 0.3079471 :EIG00021: 0.3150870 0.3309611 0.3309611 0.3425120 0.3425120 :EIG00026: 0.3569247 0.3990684 0.4057444 0.4057444 0.4524994 :EIG00031: 0.4524994 0.5156329 0.5482018 0.5798842 0.5836425 :EIG00036: 0.5836425 0.6029253 0.7367529 0.7874938 0.7998427 :EIG00041: 0.7998427 0.8126652 0.8738449 0.8805569 0.8897173 :EIG00046: 0.8897173 0.8992117 0.8992117 0.9010519 0.9026012 :EIG00051: 0.9110422 0.9110422 0.9147365 0.9198211 0.9244029 :EIG00056: 0.9244029 0.9554054 0.9735837 1.0003462 1.0325145 :EIG00061: 1.0561172 1.0890316 1.1239338 1.1239338 1.1249397 :EIG00066: 1.1300920 1.1300920 1.2248849 1.2981831 1.2981831 :EIG00071: 1.3102648 1.3895073 1.4508346 1.4508346 1.4796414 :EIG00076: 1.5032948 1.5180907 1.5732878 1.6776852 1.6776852 :EIG00081: 1.7016065 1.7510659 1.7510659 1.9061817 1.9476973 :EIG00086: 1.9476973 1.9626156 1.9909153 1.9909153 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383290 0.448437 2.00000000 :BAN00029: 29 0.399092 0.452939 2.00000000 :BAN00030: 30 0.424982 0.461522 2.00000000 :BAN00031: 31 0.452499 0.476239 2.00000000 :BAN00032: 32 0.463113 0.521500 2.00000000 :BAN00033: 33 0.490530 0.548202 2.00000000 :BAN00034: 34 0.491345 0.584122 1.99900486 :BAN00035: 35 0.519427 0.584122 1.99822588 :BAN00036: 36 0.529019 0.598447 1.77734848 :BAN00037: 37 0.549533 0.707253 0.12064149 :BAN00038: 38 0.550929 0.738184 0.10477929 :BAN00039: 39 0.625809 0.788166 0.00000000 :BAN00040: 40 0.626241 0.799843 0.00000000 :BAN00041: 41 0.790906 0.877261 0.00000000 :BAN00042: 42 0.812665 0.878426 0.00000000 :BAN00043: 43 0.856820 0.884311 0.00000000 Energy to separate low and high energystates: 0.16432 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868373 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3521 6.3774 6.1084 0.0247 2.0970 4.2805 0.0000 1.2478 1.2941 1.0898 2.4767 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1874 6.0594 -3.2732 0.0908 -0.1329 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4005 0.3180 0.4109 6.0176 0.5050 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.710344 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906626 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6882 0.0982 0.0102 0.5636 1.1246 0.0000 0.0165 0.0235 0.0223 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1476 0.0179 -0.3337 0.0014 -1.4302 0.0004 -1.9284 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.4137 1.6703 0.4120 0.0968 0.4992 0.0097 0.5054 :VZZ002: EFG INSIDE SPHERE 2 = -0.367570 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418865 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6646 0.1814 -0.5469 0.0310 -0.6224 0.0092 -0.6560 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3251 0.0161 0.3697 0.0041 0.3571 :VZZ003: EFG INSIDE SPHERE 3 = 1.301281 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446240 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6648 4.7156 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3481 0.3605 0.3462 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.149769 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.424981597 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2643327553 = 26.1287324827 sum_i Sigma_oo(i)*n(i)/2= 81.6359187253 *n/2= 81.6234765893 :EORB -0.640782380854 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215524552 Ry :2S 001: 2S -59.143072948 Ry :2PP001: 2P* -50.845030776 Ry :2P 001: 2P -49.927628388 Ry :3S 001: 3S -5.807892926 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.228 0.000 0.000 -402.228 :1S 002: 1S -152.080353718 Ry :2S 002: 2S -11.709590972 Ry :2PP002: 2P* -8.114957948 Ry :2P 002: 2P -8.047642907 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507350666 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.447 0.000 0.000 -789.447 :1S 004: 1S -2844.631476304 Ry :2S 004: 2S -451.615675182 Ry :2PP004: 2P* -425.829975160 Ry :2P 004: 2P -395.464625236 Ry :3S 004: 3S -95.620600622 Ry :3PP004: 3P* -84.754636884 Ry :3P 004: 3P -78.836156706 Ry :3DD004: 3D* -59.814304994 Ry :3D 004: 3D -58.548148014 Ry :4S 004: 4S -18.326764602 Ry :4PP004: 4P* -14.329976577 Ry :4P 004: 4P -13.072240452 Ry :4DD004: 4D* -6.523902152 Ry :4D 004: 4D -6.305799787 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.208496 0.000000 14883.133238 14889.341735 :RTO002: 2 12.227472 0.000000 2355.949825 2368.177297 :RTO003: 3 15.204945 0.000000 304.047027 319.251972 :RTO004: 4 321.397563 0.000000 350518.772842 350840.170405 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197562 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668479 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056956 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188653 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434361 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7331008 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645551 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062804 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189993 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436148 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020735 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005681 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001130 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001327 :DIS : CHARGE DISTANCE ( 0.0020735 for atom 1 spin 1) 0.0007218 :BIG check (qbig,qrms,qtot) 0.691D-03 0.763D-03 0.722D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73557 DISTAN 0.0002081 :CHARG: CLM CHARGE TOTAL 6.14366 DISTAN 0.0005979 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 64 :INFO : Reduction 1.0406 Expected 0.0710 Next 0.0565 All 1.0872 :INFO : Bounds 0.486D-01 0.200D+00 0.177D+01 0.486D-01 :DIRM : MEMORY 8/8 RESCALE 4.393 RED 1.041 PRED 0.071 NEXT 0.057 :INFO : DMIXM and Projections 0.486D-01 0.565D-01 :DIRP : |BROYD|= 0.116D-03 |PRATT|= 0.167D-03 ANGLE= 100.2 DEGREES :DIRB : |BROYD|= 0.312D-03 |PRATT|= 0.123D-02 ANGLE= 131.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7331046 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645505 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062762 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189996 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436214 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547881 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.540 0.000 0.000 50.540 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.463 0.000 0.000 127.463 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.540 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.463 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.540000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.463000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE460:460. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51437E+00 :EFG001: EFG = 1.53957 *10**21 V / m**2 V20 TOT/SRF= 1.33330 -0.07481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76978 0.00000 0.00000 -0.76978 0.00000 0.00000 0.00000 -0.76978 0.00000 0.00000 -0.76978 0.00000 0.00000 0.00000 1.53957 0.00000 0.00000 1.53957 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33844E+00 :EFG002: EFG = -0.46486 *10**21 V / m**2 V20 TOT/SRF= -0.40258 -0.04999 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23243 0.00000 0.00000 0.23243 0.00000 0.00000 0.00000 0.23243 0.00000 0.00000 0.23243 0.00000 0.00000 0.00000 -0.46486 0.00000 0.00000 -0.46486 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66664E+00 :EFG003: EFG = 1.22257 *10**21 V / m**2 V20 TOT/SRF= 1.05878 -0.05367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61129 0.00000 0.00000 -0.61129 0.00000 0.00000 0.00000 -0.61129 0.00000 0.00000 -0.61129 0.00000 0.00000 0.00000 1.22257 0.00000 0.00000 1.22257 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10460E+00 :EFG004: EFG = 1.14805 *10**21 V / m**2 V20 TOT/SRF= 0.99424 0.00533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57403 0.00000 0.00000 -0.57403 0.00000 0.00000 0.00000 -0.57403 0.00000 0.00000 -0.57403 0.00000 0.00000 0.00000 1.14805 0.00000 0.00000 1.14805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.709 0.000 0.000 452.709 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.780 0.000 0.000 916.780 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687863E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687863E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2799385E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2799385E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748264E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748264E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125469E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125469E-02 :DEN : DENSITY INTEGRALS = -15949.610962 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22551 -0.39814 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61717 0.22551 -0.84268 v5,v5c,v5x -1.21253 -0.39814 -0.81439 :VZERY:v0,v0c,v0x -0.76722 0.00000 -0.76722 v5,v5c,v5x -0.76722 0.00000 -0.76722 :VZERX:v0,v0c,v0x 0.35868 1.00393 -0.64525 v5,v5c,v5x 0.35868 1.00393 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3209731 -3.3209731 -3.3158725 -3.3158725 -3.3068900 :EIG00006: -3.3057438 -1.6910954 -1.6736567 -0.7674692 -0.6598357 :EIG00011: -0.5027805 -0.5027805 -0.4781138 -0.4677575 -0.4677575 :EIG00016: -0.3794843 -0.2206484 -0.1128616 0.2687955 0.3079440 :EIG00021: 0.3150855 0.3309603 0.3309603 0.3425075 0.3425075 :EIG00026: 0.3569221 0.3990605 0.4057415 0.4057415 0.4524981 :EIG00031: 0.4524981 0.5156261 0.5481913 0.5798783 0.5836363 :EIG00036: 0.5836363 0.6029143 0.7367516 0.7874924 0.7998374 :EIG00041: 0.7998374 0.8126664 0.8738393 0.8805610 0.8897208 :EIG00046: 0.8897208 0.8992159 0.8992159 0.9010559 0.9026046 :EIG00051: 0.9110468 0.9110468 0.9147372 0.9198250 0.9244067 :EIG00056: 0.9244067 0.9554053 0.9735867 1.0003467 1.0325163 :EIG00061: 1.0561176 1.0890308 1.1239335 1.1239335 1.1249387 :EIG00066: 1.1300929 1.1300929 1.2248840 1.2981824 1.2981824 :EIG00071: 1.3102640 1.3895071 1.4508342 1.4508342 1.4796383 :EIG00076: 1.5032939 1.5180890 1.5732876 1.6776843 1.6776843 :EIG00081: 1.7016069 1.7510647 1.7510647 1.9061805 1.9476958 :EIG00086: 1.9476958 1.9626155 1.9909150 1.9909150 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383288 0.448435 2.00000000 :BAN00029: 29 0.399084 0.452938 2.00000000 :BAN00030: 30 0.424980 0.461517 2.00000000 :BAN00031: 31 0.452498 0.476232 2.00000000 :BAN00032: 32 0.463107 0.521492 2.00000000 :BAN00033: 33 0.490523 0.548191 2.00000000 :BAN00034: 34 0.491338 0.584116 1.99900529 :BAN00035: 35 0.519418 0.584116 1.99822660 :BAN00036: 36 0.529012 0.598441 1.77735124 :BAN00037: 37 0.549527 0.707248 0.12064020 :BAN00038: 38 0.550923 0.738182 0.10477667 :BAN00039: 39 0.625800 0.788162 0.00000000 :BAN00040: 40 0.626232 0.799837 0.00000000 :BAN00041: 41 0.790902 0.877265 0.00000000 :BAN00042: 42 0.812666 0.878430 0.00000000 :BAN00043: 43 0.856822 0.884314 0.00000000 Energy to separate low and high energystates: 0.16431 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868429 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3521 6.3774 6.1085 0.0247 2.0970 4.2805 0.0000 1.2478 1.2941 1.0898 2.4767 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1874 6.0594 -3.2732 0.0908 -0.1329 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4005 0.3180 0.4109 6.0177 0.5050 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.710879 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906615 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6882 0.0982 0.0102 0.5636 1.1246 0.0000 0.0165 0.0235 0.0223 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1476 0.0179 -0.3337 0.0014 -1.4302 0.0004 -1.9283 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.4137 1.6703 0.4120 0.0968 0.4992 0.0097 0.5053 :VZZ002: EFG INSIDE SPHERE 2 = -0.367469 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418869 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6646 0.1814 -0.5469 0.0310 -0.6224 0.0092 -0.6560 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3251 0.0161 0.3697 0.0041 0.3571 :VZZ003: EFG INSIDE SPHERE 3 = 1.301288 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446227 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6648 4.7156 -0.4825 0.0204 -0.5299 0.0062 -0.5542 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3481 0.3605 0.3462 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.149777 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.425239943 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2643327553 = 26.1287324827 sum_i Sigma_oo(i)*n(i)/2= 81.6359187253 *n/2= 81.6234765893 :EORB -0.640782380854 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215537100 Ry :2S 001: 2S -59.143090265 Ry :2PP001: 2P* -50.845047608 Ry :2P 001: 2P -49.927645262 Ry :3S 001: 3S -5.807904823 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.189 0.000 0.000 -402.189 :1S 002: 1S -152.080355599 Ry :2S 002: 2S -11.709594265 Ry :2PP002: 2P* -8.114961130 Ry :2P 002: 2P -8.047646092 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507354909 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.323 0.000 0.000 -789.323 :1S 004: 1S -2844.631476092 Ry :2S 004: 2S -451.615672878 Ry :2PP004: 2P* -425.829973304 Ry :2P 004: 2P -395.464623222 Ry :3S 004: 3S -95.620595025 Ry :3PP004: 3P* -84.754631438 Ry :3P 004: 3P -78.836151133 Ry :3DD004: 3D* -59.814299799 Ry :3D 004: 3D -58.548142768 Ry :4S 004: 4S -18.326758417 Ry :4PP004: 4P* -14.329970489 Ry :4P 004: 4P -13.072234452 Ry :4DD004: 4D* -6.523896417 Ry :4D 004: 4D -6.305794086 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.208481 0.000000 14883.133234 14889.341715 :RTO002: 2 12.227479 0.000000 2355.949847 2368.177326 :RTO003: 3 15.204952 0.000000 304.047032 319.251984 :RTO004: 4 321.397295 0.000000 350518.773018 350840.170313 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196849 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669046 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056840 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188686 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434233 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7331046 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645505 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062762 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189996 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436214 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021428 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005764 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001093 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001449 :DIS : CHARGE DISTANCE ( 0.0021428 for atom 1 spin 1) 0.0007433 :BIG check (qbig,qrms,qtot) 0.714D-03 0.787D-03 0.743D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73551 DISTAN 0.0002104 :CHARG: CLM CHARGE TOTAL 6.14366 DISTAN 0.0006164 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 8 Skipping 65 :INFO : Reduction 1.0211 Expected 0.0565 Next 0.0457 All 1.0306 :INFO : Bounds 0.471D-01 0.200D+00 0.219D+01 0.471D-01 :DIRM : MEMORY 8/8 RESCALE 4.490 RED 1.021 PRED 0.057 NEXT 0.046 :INFO : DMIXM and Projections 0.471D-01 0.457D-01 :DIRP : |BROYD|= 0.154D-03 |PRATT|= 0.167D-03 ANGLE= 112.4 DEGREES :DIRB : |BROYD|= 0.447D-03 |PRATT|= 0.123D-02 ANGLE= 134.8 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7331459 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645423 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062702 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189941 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436204 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547891 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.520 0.000 0.000 50.520 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.457 0.000 0.000 127.457 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.520 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.457 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.520000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.457000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE461:461. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51437E+00 :EFG001: EFG = 1.53761 *10**21 V / m**2 V20 TOT/SRF= 1.33161 -0.07482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76881 0.00000 0.00000 -0.76881 0.00000 0.00000 0.00000 -0.76881 0.00000 0.00000 -0.76881 0.00000 0.00000 0.00000 1.53761 0.00000 0.00000 1.53761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33844E+00 :EFG002: EFG = -0.46535 *10**21 V / m**2 V20 TOT/SRF= -0.40300 -0.04998 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23267 0.00000 0.00000 0.23267 0.00000 0.00000 0.00000 0.23267 0.00000 0.00000 0.23267 0.00000 0.00000 0.00000 -0.46535 0.00000 0.00000 -0.46535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66663E+00 :EFG003: EFG = 1.22272 *10**21 V / m**2 V20 TOT/SRF= 1.05891 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61136 0.00000 0.00000 -0.61136 0.00000 0.00000 0.00000 -0.61136 0.00000 0.00000 -0.61136 0.00000 0.00000 0.00000 1.22272 0.00000 0.00000 1.22272 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10460E+00 :EFG004: EFG = 1.14819 *10**21 V / m**2 V20 TOT/SRF= 0.99436 0.00533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57409 0.00000 0.00000 -0.57409 0.00000 0.00000 0.00000 -0.57409 0.00000 0.00000 -0.57409 0.00000 0.00000 0.00000 1.14819 0.00000 0.00000 1.14819 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.727 0.000 0.000 452.727 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.871 0.000 0.000 916.871 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687893E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687893E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2799171E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2799171E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748238E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748238E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125448E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125448E-02 :DEN : DENSITY INTEGRALS = -15949.608819 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22551 -0.39814 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61718 0.22551 -0.84268 v5,v5c,v5x -1.21253 -0.39814 -0.81439 :VZERY:v0,v0c,v0x -0.76722 0.00000 -0.76722 v5,v5c,v5x -0.76722 0.00000 -0.76722 :VZERX:v0,v0c,v0x 0.35868 1.00393 -0.64525 v5,v5c,v5x 0.35868 1.00393 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3209936 -3.3209936 -3.3158931 -3.3158931 -3.3069094 :EIG00006: -3.3057632 -1.6910975 -1.6736586 -0.7674753 -0.6598444 :EIG00011: -0.5027828 -0.5027828 -0.4781149 -0.4677595 -0.4677595 :EIG00016: -0.3794874 -0.2206491 -0.1128622 0.2687901 0.3079403 :EIG00021: 0.3150788 0.3309546 0.3309546 0.3425003 0.3425003 :EIG00026: 0.3569156 0.3990474 0.4057369 0.4057369 0.4524900 :EIG00031: 0.4524900 0.5156136 0.5481739 0.5798688 0.5836247 :EIG00036: 0.5836247 0.6028961 0.7367497 0.7874887 0.7998300 :EIG00041: 0.7998300 0.8126651 0.8738290 0.8805576 0.8897175 :EIG00046: 0.8897175 0.8992134 0.8992134 0.9010533 0.9026025 :EIG00051: 0.9110439 0.9110439 0.9147359 0.9198220 0.9244029 :EIG00056: 0.9244029 0.9554039 0.9735828 1.0003448 1.0325135 :EIG00061: 1.0561160 1.0890280 1.1239323 1.1239323 1.1249368 :EIG00066: 1.1300911 1.1300911 1.2248810 1.2981801 1.2981801 :EIG00071: 1.3102609 1.3895059 1.4508331 1.4508331 1.4796346 :EIG00076: 1.5032948 1.5180880 1.5732866 1.6776819 1.6776819 :EIG00081: 1.7016054 1.7510615 1.7510615 1.9061791 1.9476942 :EIG00086: 1.9476942 1.9626142 1.9909141 1.9909141 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383281 0.448427 2.00000000 :BAN00029: 29 0.399071 0.452930 2.00000000 :BAN00030: 30 0.424973 0.461507 2.00000000 :BAN00031: 31 0.452490 0.476218 2.00000000 :BAN00032: 32 0.463095 0.521479 2.00000000 :BAN00033: 33 0.490509 0.548174 2.00000000 :BAN00034: 34 0.491324 0.584105 1.99900810 :BAN00035: 35 0.519404 0.584105 1.99823220 :BAN00036: 36 0.529000 0.598433 1.77735330 :BAN00037: 37 0.549518 0.707241 0.12063651 :BAN00038: 38 0.550913 0.738179 0.10476989 :BAN00039: 39 0.625784 0.788157 0.00000000 :BAN00040: 40 0.626216 0.799830 0.00000000 :BAN00041: 41 0.790894 0.877261 0.00000000 :BAN00042: 42 0.812665 0.878427 0.00000000 :BAN00043: 43 0.856819 0.884311 0.00000000 Energy to separate low and high energystates: 0.16431 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65516 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868546 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3521 6.3774 6.1086 0.0247 2.0970 4.2805 0.0000 1.2478 1.2941 1.0899 2.4768 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1874 6.0594 -3.2732 0.0908 -0.1329 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4005 0.3180 0.4108 6.0178 0.5050 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.710669 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906582 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6881 0.0982 0.0102 0.5635 1.1246 0.0000 0.0165 0.0235 0.0223 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1476 0.0179 -0.3337 0.0014 -1.4302 0.0004 -1.9283 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.4137 1.6702 0.4119 0.0968 0.4992 0.0097 0.5053 :VZZ002: EFG INSIDE SPHERE 2 = -0.367307 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418885 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6646 0.1814 -0.5469 0.0310 -0.6224 0.0092 -0.6560 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3251 0.0161 0.3697 0.0041 0.3571 :VZZ003: EFG INSIDE SPHERE 3 = 1.301239 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446212 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6648 4.7156 -0.4825 0.0204 -0.5299 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3481 0.3604 0.3462 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.149910 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.425844671 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2643327553 = 26.1287324827 sum_i Sigma_oo(i)*n(i)/2= 81.6359187253 *n/2= 81.6234765893 :EORB -0.640782380854 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215568786 Ry :2S 001: 2S -59.143124257 Ry :2PP001: 2P* -50.845081505 Ry :2P 001: 2P -49.927679165 Ry :3S 001: 3S -5.807926122 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.206 0.000 0.000 -402.206 :1S 002: 1S -152.080356643 Ry :2S 002: 2S -11.709596135 Ry :2PP002: 2P* -8.114962927 Ry :2P 002: 2P -8.047647891 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507373192 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.388 0.000 0.000 -789.388 :1S 004: 1S -2844.631489450 Ry :2S 004: 2S -451.615684327 Ry :2PP004: 2P* -425.829985159 Ry :2P 004: 2P -395.464634933 Ry :3S 004: 3S -95.620603078 Ry :3PP004: 3P* -84.754639659 Ry :3P 004: 3P -78.836159185 Ry :3DD004: 3D* -59.814308302 Ry :3D 004: 3D -58.548151210 Ry :4S 004: 4S -18.326763229 Ry :4PP004: 4P* -14.329975212 Ry :4P 004: 4P -13.072239032 Ry :4DD004: 4D* -6.523900743 Ry :4D 004: 4D -6.305798366 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.208468 0.000000 14883.133391 14889.341859 :RTO002: 2 12.227472 0.000000 2355.949878 2368.177350 :RTO003: 3 15.204986 0.000000 304.047044 319.252031 :RTO004: 4 321.397251 0.000000 350518.773450 350840.170701 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195161 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670209 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056509 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188850 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434083 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7331459 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645423 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062702 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189941 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436204 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022748 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006034 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000872 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001564 :DIS : CHARGE DISTANCE ( 0.0022748 for atom 1 spin 1) 0.0007804 :BIG check (qbig,qrms,qtot) 0.758D-03 0.834D-03 0.780D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73544 DISTAN 0.0002158 :CHARG: CLM CHARGE TOTAL 6.14366 DISTAN 0.0006503 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 66 :INFO : Reduction 1.0405 Expected 0.0457 Next 0.0436 All 1.0545 :INFO : Bounds 0.447D-01 0.200D+00 0.229D+01 0.447D-01 :DIRM : MEMORY 8/8 RESCALE 4.599 RED 1.040 PRED 0.046 NEXT 0.044 :INFO : DMIXM and Projections 0.447D-01 0.436D-01 :DIRP : |BROYD|= 0.166D-04 |PRATT|= 0.167D-03 ANGLE= 141.4 DEGREES :DIRB : |BROYD|= 0.539D-04 |PRATT|= 0.123D-02 ANGLE= 126.4 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7331497 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645415 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062701 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189942 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436194 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547914 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.521 0.000 0.000 50.521 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.483 0.000 0.000 127.483 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.521 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.483 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.521000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.483000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE462:462. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51437E+00 :EFG001: EFG = 1.53753 *10**21 V / m**2 V20 TOT/SRF= 1.33154 -0.07482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76876 0.00000 0.00000 -0.76876 0.00000 0.00000 0.00000 -0.76876 0.00000 0.00000 -0.76876 0.00000 0.00000 0.00000 1.53753 0.00000 0.00000 1.53753 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33844E+00 :EFG002: EFG = -0.46538 *10**21 V / m**2 V20 TOT/SRF= -0.40303 -0.04998 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23269 0.00000 0.00000 0.23269 0.00000 0.00000 0.00000 0.23269 0.00000 0.00000 0.23269 0.00000 0.00000 0.00000 -0.46538 0.00000 0.00000 -0.46538 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66663E+00 :EFG003: EFG = 1.22273 *10**21 V / m**2 V20 TOT/SRF= 1.05892 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61137 0.00000 0.00000 -0.61137 0.00000 0.00000 0.00000 -0.61137 0.00000 0.00000 -0.61137 0.00000 0.00000 0.00000 1.22273 0.00000 0.00000 1.22273 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10460E+00 :EFG004: EFG = 1.14811 *10**21 V / m**2 V20 TOT/SRF= 0.99429 0.00533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57406 0.00000 0.00000 -0.57406 0.00000 0.00000 0.00000 -0.57406 0.00000 0.00000 -0.57406 0.00000 0.00000 0.00000 1.14811 0.00000 0.00000 1.14811 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.734 0.000 0.000 452.734 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.881 0.000 0.000 916.881 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687907E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687907E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2799152E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2799152E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748238E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748238E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125449E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125449E-02 :DEN : DENSITY INTEGRALS = -15949.608644 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22551 -0.39814 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61718 0.22551 -0.84268 v5,v5c,v5x -1.21254 -0.39814 -0.81439 :VZERY:v0,v0c,v0x -0.76722 0.00000 -0.76722 v5,v5c,v5x -0.76722 0.00000 -0.76722 :VZERX:v0,v0c,v0x 0.35868 1.00393 -0.64525 v5,v5c,v5x 0.35868 1.00393 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3209953 -3.3209953 -3.3158948 -3.3158948 -3.3069105 :EIG00006: -3.3057643 -1.6910978 -1.6736590 -0.7674751 -0.6598441 :EIG00011: -0.5027829 -0.5027829 -0.4781152 -0.4677597 -0.4677597 :EIG00016: -0.3794875 -0.2206493 -0.1128623 0.2687900 0.3079401 :EIG00021: 0.3150791 0.3309547 0.3309547 0.3424998 0.3424998 :EIG00026: 0.3569153 0.3990460 0.4057366 0.4057366 0.4524902 :EIG00031: 0.4524902 0.5156128 0.5481723 0.5798683 0.5836238 :EIG00036: 0.5836238 0.6028945 0.7367497 0.7874884 0.7998297 :EIG00041: 0.7998297 0.8126649 0.8738279 0.8805570 0.8897169 :EIG00046: 0.8897169 0.8992128 0.8992128 0.9010527 0.9026020 :EIG00051: 0.9110432 0.9110432 0.9147357 0.9198214 0.9244023 :EIG00056: 0.9244023 0.9554039 0.9735822 1.0003447 1.0325132 :EIG00061: 1.0561160 1.0890278 1.1239322 1.1239322 1.1249369 :EIG00066: 1.1300910 1.1300910 1.2248809 1.2981801 1.2981801 :EIG00071: 1.3102609 1.3895057 1.4508329 1.4508329 1.4796343 :EIG00076: 1.5032949 1.5180880 1.5732866 1.6776817 1.6776817 :EIG00081: 1.7016050 1.7510616 1.7510616 1.9061790 1.9476943 :EIG00086: 1.9476943 1.9626142 1.9909139 1.9909139 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383281 0.448427 2.00000000 :BAN00029: 29 0.399070 0.452930 2.00000000 :BAN00030: 30 0.424973 0.461506 2.00000000 :BAN00031: 31 0.452490 0.476217 2.00000000 :BAN00032: 32 0.463094 0.521479 2.00000000 :BAN00033: 33 0.490508 0.548172 2.00000000 :BAN00034: 34 0.491322 0.584104 1.99900847 :BAN00035: 35 0.519403 0.584104 1.99823294 :BAN00036: 36 0.528999 0.598432 1.77735160 :BAN00037: 37 0.549517 0.707240 0.12063692 :BAN00038: 38 0.550912 0.738179 0.10477007 :BAN00039: 39 0.625783 0.788156 0.00000000 :BAN00040: 40 0.626215 0.799830 0.00000000 :BAN00041: 41 0.790894 0.877261 0.00000000 :BAN00042: 42 0.812665 0.878426 0.00000000 :BAN00043: 43 0.856818 0.884310 0.00000000 Energy to separate low and high energystates: 0.16431 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08265 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65516 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868555 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3521 6.3774 6.1086 0.0247 2.0970 4.2805 0.0000 1.2478 1.2941 1.0899 2.4768 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1874 6.0594 -3.2732 0.0908 -0.1329 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4005 0.3180 0.4108 6.0178 0.5050 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.710781 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906579 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6881 0.0982 0.0102 0.5635 1.1246 0.0000 0.0165 0.0235 0.0223 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1476 0.0179 -0.3337 0.0014 -1.4302 0.0004 -1.9283 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.4137 1.6702 0.4119 0.0968 0.4992 0.0097 0.5053 :VZZ002: EFG INSIDE SPHERE 2 = -0.367301 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418884 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6646 0.1814 -0.5469 0.0310 -0.6224 0.0092 -0.6560 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3251 0.0161 0.3697 0.0041 0.3571 :VZZ003: EFG INSIDE SPHERE 3 = 1.301239 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446213 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6648 4.7156 -0.4825 0.0204 -0.5299 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3481 0.3604 0.3462 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.149926 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.425880024 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2643327553 = 26.1287324827 sum_i Sigma_oo(i)*n(i)/2= 81.6359187253 *n/2= 81.6234765893 :EORB -0.640782380854 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215570937 Ry :2S 001: 2S -59.143126328 Ry :2PP001: 2P* -50.845083591 Ry :2P 001: 2P -49.927681249 Ry :3S 001: 3S -5.807927657 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.210 0.000 0.000 -402.210 :1S 002: 1S -152.080356644 Ry :2S 002: 2S -11.709596101 Ry :2PP002: 2P* -8.114962894 Ry :2P 002: 2P -8.047647857 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507372576 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.396 0.000 0.000 -789.396 :1S 004: 1S -2844.631490397 Ry :2S 004: 2S -451.615685370 Ry :2PP004: 2P* -425.829986181 Ry :2P 004: 2P -395.464635963 Ry :3S 004: 3S -95.620604249 Ry :3PP004: 3P* -84.754640824 Ry :3P 004: 3P -78.836160353 Ry :3DD004: 3D* -59.814309459 Ry :3D 004: 3D -58.548152369 Ry :4S 004: 4S -18.326764235 Ry :4PP004: 4P* -14.329976200 Ry :4P 004: 4P -13.072240000 Ry :4DD004: 4D* -6.523901660 Ry :4D 004: 4D -6.305799276 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.208469 0.000000 14883.133404 14889.341873 :RTO002: 2 12.227471 0.000000 2355.949878 2368.177349 :RTO003: 3 15.204985 0.000000 304.047044 319.252029 :RTO004: 4 321.397285 0.000000 350518.773455 350840.170740 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195057 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670299 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056480 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188837 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434087 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7331497 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645415 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062701 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189942 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436194 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022838 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006060 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000885 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001557 :DIS : CHARGE DISTANCE ( 0.0022838 for atom 1 spin 1) 0.0007835 :BIG check (qbig,qrms,qtot) 0.761D-03 0.838D-03 0.784D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73545 DISTAN 0.0002167 :CHARG: CLM CHARGE TOTAL 6.14366 DISTAN 0.0006529 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 67 :INFO : Reduction 1.0041 Expected 0.0436 Next 0.0429 All 1.0040 :INFO : Bounds 0.445D-01 0.200D+00 0.233D+01 0.445D-01 :DIRM : MEMORY 8/8 RESCALE 4.716 RED 1.004 PRED 0.044 NEXT 0.043 :INFO : DMIXM and Projections 0.445D-01 0.429D-01 :DIRP : |BROYD|= 0.197D-03 |PRATT|= 0.171D-03 ANGLE= 35.4 DEGREES :DIRB : |BROYD|= 0.678D-03 |PRATT|= 0.123D-02 ANGLE= 52.6 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7331143 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645533 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062703 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189920 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436272 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547915 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.524 0.000 0.000 50.524 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.485 0.000 0.000 127.485 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.524 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.485 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.524000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.485000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE463:463. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51438E+00 :EFG001: EFG = 1.53958 *10**21 V / m**2 V20 TOT/SRF= 1.33331 -0.07480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76979 0.00000 0.00000 -0.76979 0.00000 0.00000 0.00000 -0.76979 0.00000 0.00000 -0.76979 0.00000 0.00000 0.00000 1.53958 0.00000 0.00000 1.53958 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33844E+00 :EFG002: EFG = -0.46500 *10**21 V / m**2 V20 TOT/SRF= -0.40271 -0.05000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23250 0.00000 0.00000 0.23250 0.00000 0.00000 0.00000 0.23250 0.00000 0.00000 0.23250 0.00000 0.00000 0.00000 -0.46500 0.00000 0.00000 -0.46500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66663E+00 :EFG003: EFG = 1.22267 *10**21 V / m**2 V20 TOT/SRF= 1.05887 -0.05367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61134 0.00000 0.00000 -0.61134 0.00000 0.00000 0.00000 -0.61134 0.00000 0.00000 -0.61134 0.00000 0.00000 0.00000 1.22267 0.00000 0.00000 1.22267 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10460E+00 :EFG004: EFG = 1.14864 *10**21 V / m**2 V20 TOT/SRF= 0.99475 0.00533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57432 0.00000 0.00000 -0.57432 0.00000 0.00000 0.00000 -0.57432 0.00000 0.00000 -0.57432 0.00000 0.00000 0.00000 1.14864 0.00000 0.00000 1.14864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.682 0.000 0.000 452.682 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.842 0.000 0.000 916.842 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687690E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687690E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2799469E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2799469E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748246E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748246E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125443E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125443E-02 :DEN : DENSITY INTEGRALS = -15949.610153 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22550 -0.39812 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61718 0.22550 -0.84268 v5,v5c,v5x -1.21252 -0.39812 -0.81440 :VZERY:v0,v0c,v0x -0.76722 0.00000 -0.76722 v5,v5c,v5x -0.76722 0.00000 -0.76722 :VZERX:v0,v0c,v0x 0.35868 1.00393 -0.64525 v5,v5c,v5x 0.35868 1.00393 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3209741 -3.3209741 -3.3158735 -3.3158735 -3.3068975 :EIG00006: -3.3057513 -1.6910964 -1.6736574 -0.7674783 -0.6598489 :EIG00011: -0.5027826 -0.5027826 -0.4781143 -0.4677591 -0.4677591 :EIG00016: -0.3794878 -0.2206466 -0.1128607 0.2687919 0.3079441 :EIG00021: 0.3150750 0.3309517 0.3309517 0.3425061 0.3425061 :EIG00026: 0.3569189 0.3990626 0.4057408 0.4057408 0.4524868 :EIG00031: 0.4524868 0.5156226 0.5481927 0.5798753 0.5836344 :EIG00036: 0.5836344 0.6029147 0.7367499 0.7874910 0.7998349 :EIG00041: 0.7998349 0.8126655 0.8738407 0.8805603 0.8897204 :EIG00046: 0.8897204 0.8992162 0.8992162 0.9010561 0.9026048 :EIG00051: 0.9110473 0.9110473 0.9147375 0.9198247 0.9244063 :EIG00056: 0.9244063 0.9554031 0.9735866 1.0003447 1.0325148 :EIG00061: 1.0561155 1.0890296 1.1239333 1.1239333 1.1249353 :EIG00066: 1.1300918 1.1300918 1.2248818 1.2981800 1.2981800 :EIG00071: 1.3102600 1.3895075 1.4508344 1.4508344 1.4796383 :EIG00076: 1.5032943 1.5180893 1.5732862 1.6776841 1.6776841 :EIG00081: 1.7016091 1.7510607 1.7510607 1.9061803 1.9476939 :EIG00086: 1.9476939 1.9626149 1.9909150 1.9909150 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383281 0.448425 2.00000000 :BAN00029: 29 0.399086 0.452927 2.00000000 :BAN00030: 30 0.424971 0.461511 2.00000000 :BAN00031: 31 0.452487 0.476231 2.00000000 :BAN00032: 32 0.463105 0.521489 2.00000000 :BAN00033: 33 0.490521 0.548193 2.00000000 :BAN00034: 34 0.491336 0.584114 1.99900445 :BAN00035: 35 0.519417 0.584114 1.99822486 :BAN00036: 36 0.529009 0.598438 1.77737163 :BAN00037: 37 0.549527 0.707247 0.12063157 :BAN00038: 38 0.550923 0.738180 0.10476748 :BAN00039: 39 0.625799 0.788160 0.00000000 :BAN00040: 40 0.626231 0.799835 0.00000000 :BAN00041: 41 0.790899 0.877264 0.00000000 :BAN00042: 42 0.812666 0.878429 0.00000000 :BAN00043: 43 0.856821 0.884313 0.00000000 Energy to separate low and high energystates: 0.16432 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08266 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868445 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3521 6.3774 6.1085 0.0247 2.0970 4.2805 0.0000 1.2478 1.2941 1.0898 2.4767 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1874 6.0594 -3.2732 0.0908 -0.1329 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4005 0.3180 0.4108 6.0177 0.5050 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.709082 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906612 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6882 0.0982 0.0102 0.5636 1.1246 0.0000 0.0165 0.0235 0.0223 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1476 0.0179 -0.3337 0.0014 -1.4302 0.0004 -1.9283 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.4137 1.6703 0.4120 0.0968 0.4992 0.0097 0.5053 :VZZ002: EFG INSIDE SPHERE 2 = -0.367395 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418900 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6646 0.1814 -0.5469 0.0310 -0.6224 0.0092 -0.6560 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3251 0.0161 0.3697 0.0041 0.3571 :VZZ003: EFG INSIDE SPHERE 3 = 1.301228 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446213 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6648 4.7156 -0.4825 0.0204 -0.5299 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3481 0.3604 0.3462 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.149760 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.425479348 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2643327553 = 26.1287324827 sum_i Sigma_oo(i)*n(i)/2= 81.6359187253 *n/2= 81.6234765893 :EORB -0.640782380854 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215547982 Ry :2S 001: 2S -59.143102210 Ry :2PP001: 2P* -50.845059569 Ry :2P 001: 2P -49.927657221 Ry :3S 001: 3S -5.807908537 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.182 0.000 0.000 -402.182 :1S 002: 1S -152.080356776 Ry :2S 002: 2S -11.709596048 Ry :2PP002: 2P* -8.114962877 Ry :2P 002: 2P -8.047647840 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507381428 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.367 0.000 0.000 -789.367 :1S 004: 1S -2844.631484417 Ry :2S 004: 2S -451.615678745 Ry :2PP004: 2P* -425.829979697 Ry :2P 004: 2P -395.464629429 Ry :3S 004: 3S -95.620596733 Ry :3PP004: 3P* -84.754633343 Ry :3P 004: 3P -78.836152855 Ry :3DD004: 3D* -59.814302038 Ry :3D 004: 3D -58.548144938 Ry :4S 004: 4S -18.326757832 Ry :4PP004: 4P* -14.329969921 Ry :4P 004: 4P -13.072233866 Ry :4DD004: 4D* -6.523895885 Ry :4D 004: 4D -6.305793553 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.208454 0.000000 14883.133308 14889.341762 :RTO002: 2 12.227489 0.000000 2355.949875 2368.177364 :RTO003: 3 15.205004 0.000000 304.047048 319.252052 :RTO004: 4 321.397041 0.000000 350518.773462 350840.170503 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196252 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669206 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056813 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189000 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434085 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7331143 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645533 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062703 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189920 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436272 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021731 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005744 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000720 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001595 :DIS : CHARGE DISTANCE ( 0.0021731 for atom 1 spin 1) 0.0007447 :BIG check (qbig,qrms,qtot) 0.724D-03 0.797D-03 0.745D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73545 DISTAN 0.0002060 :CHARG: CLM CHARGE TOTAL 6.14366 DISTAN 0.0006206 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.484D+01 :INFO : Number of Memory Steps 8 Skipping 68 :INFO : Reduction 0.9504 Expected 0.0429 Next 0.0438 All 0.9506 :INFO : Bounds 0.468D-01 0.200D+00 0.228D+01 0.468D-01 :DIRM : MEMORY 8/8 RESCALE 4.842 RED 0.950 PRED 0.043 NEXT 0.044 :INFO : DMIXM and Projections 0.468D-01 0.438D-01 :DIRP : |BROYD|= 0.123D-03 |PRATT|= 0.175D-03 ANGLE= 30.9 DEGREES :DIRB : |BROYD|= 0.444D-03 |PRATT|= 0.123D-02 ANGLE= 52.9 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7330949 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645624 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062690 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189919 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436292 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547894 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.500 0.000 0.000 50.500 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.475 0.000 0.000 127.475 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.500 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.475 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.500000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.475000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE464:464. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51438E+00 :EFG001: EFG = 1.54111 *10**21 V / m**2 V20 TOT/SRF= 1.33464 -0.07479 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77055 0.00000 0.00000 -0.77055 0.00000 0.00000 0.00000 -0.77055 0.00000 0.00000 -0.77055 0.00000 0.00000 0.00000 1.54111 0.00000 0.00000 1.54111 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33844E+00 :EFG002: EFG = -0.46481 *10**21 V / m**2 V20 TOT/SRF= -0.40253 -0.05001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23240 0.00000 0.00000 0.23240 0.00000 0.00000 0.00000 0.23240 0.00000 0.00000 0.23240 0.00000 0.00000 0.00000 -0.46481 0.00000 0.00000 -0.46481 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66663E+00 :EFG003: EFG = 1.22267 *10**21 V / m**2 V20 TOT/SRF= 1.05886 -0.05367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61133 0.00000 0.00000 -0.61133 0.00000 0.00000 0.00000 -0.61133 0.00000 0.00000 -0.61133 0.00000 0.00000 0.00000 1.22267 0.00000 0.00000 1.22267 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10460E+00 :EFG004: EFG = 1.14880 *10**21 V / m**2 V20 TOT/SRF= 0.99489 0.00533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57440 0.00000 0.00000 -0.57440 0.00000 0.00000 0.00000 -0.57440 0.00000 0.00000 -0.57440 0.00000 0.00000 0.00000 1.14880 0.00000 0.00000 1.14880 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.673 0.000 0.000 452.673 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.824 0.000 0.000 916.824 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687508E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687508E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2799700E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2799700E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748259E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748259E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125448E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125448E-02 :DEN : DENSITY INTEGRALS = -15949.610690 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22550 -0.39811 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61718 0.22550 -0.84268 v5,v5c,v5x -1.21251 -0.39811 -0.81440 :VZERY:v0,v0c,v0x -0.76722 0.00000 -0.76722 v5,v5c,v5x -0.76722 0.00000 -0.76722 :VZERX:v0,v0c,v0x 0.35868 1.00393 -0.64525 v5,v5c,v5x 0.35868 1.00393 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3209612 -3.3209612 -3.3158606 -3.3158606 -3.3068901 :EIG00006: -3.3057438 -1.6910968 -1.6736578 -0.7674795 -0.6598503 :EIG00011: -0.5027832 -0.5027832 -0.4781149 -0.4677597 -0.4677597 :EIG00016: -0.3794884 -0.2206455 -0.1128601 0.2687934 0.3079464 :EIG00021: 0.3150737 0.3309507 0.3309507 0.3425097 0.3425097 :EIG00026: 0.3569213 0.3990726 0.4057431 0.4057431 0.4524860 :EIG00031: 0.4524860 0.5156284 0.5482051 0.5798796 0.5836406 :EIG00036: 0.5836406 0.6029271 0.7367501 0.7874921 0.7998379 :EIG00041: 0.7998379 0.8126650 0.8738480 0.8805604 0.8897205 :EIG00046: 0.8897205 0.8992162 0.8992162 0.9010561 0.9026047 :EIG00051: 0.9110475 0.9110475 0.9147378 0.9198247 0.9244065 :EIG00056: 0.9244065 0.9554023 0.9735874 1.0003443 1.0325147 :EIG00061: 1.0561147 1.0890305 1.1239337 1.1239337 1.1249345 :EIG00066: 1.1300917 1.1300917 1.2248822 1.2981799 1.2981799 :EIG00071: 1.3102595 1.3895082 1.4508349 1.4508349 1.4796405 :EIG00076: 1.5032936 1.5180900 1.5732857 1.6776853 1.6776853 :EIG00081: 1.7016109 1.7510604 1.7510604 1.9061810 1.9476937 :EIG00086: 1.9476937 1.9626151 1.9909152 1.9909152 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383281 0.448425 2.00000000 :BAN00029: 29 0.399096 0.452927 2.00000000 :BAN00030: 30 0.424971 0.461515 2.00000000 :BAN00031: 31 0.452486 0.476240 2.00000000 :BAN00032: 32 0.463111 0.521495 2.00000000 :BAN00033: 33 0.490529 0.548205 2.00000000 :BAN00034: 34 0.491345 0.584120 1.99900233 :BAN00035: 35 0.519426 0.584120 1.99822065 :BAN00036: 36 0.529016 0.598441 1.77738269 :BAN00037: 37 0.549534 0.707251 0.12062845 :BAN00038: 38 0.550929 0.738181 0.10476587 :BAN00039: 39 0.625809 0.788162 0.00000000 :BAN00040: 40 0.626241 0.799838 0.00000000 :BAN00041: 41 0.790902 0.877264 0.00000000 :BAN00042: 42 0.812665 0.878429 0.00000000 :BAN00043: 43 0.856821 0.884314 0.00000000 Energy to separate low and high energystates: 0.16432 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08267 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65517 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868379 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3521 6.3774 6.1084 0.0247 2.0970 4.2805 0.0000 1.2478 1.2941 1.0898 2.4767 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1874 6.0594 -3.2732 0.0908 -0.1329 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4005 0.3180 0.4108 6.0176 0.5050 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.707894 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906633 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6882 0.0982 0.0102 0.5636 1.1246 0.0000 0.0165 0.0235 0.0223 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1476 0.0179 -0.3337 0.0014 -1.4302 0.0004 -1.9283 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.4137 1.6703 0.4120 0.0968 0.4992 0.0097 0.5053 :VZZ002: EFG INSIDE SPHERE 2 = -0.367452 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418905 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6646 0.1814 -0.5469 0.0310 -0.6224 0.0092 -0.6560 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3251 0.0161 0.3697 0.0041 0.3571 :VZZ003: EFG INSIDE SPHERE 3 = 1.301222 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446217 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6648 4.7156 -0.4825 0.0204 -0.5299 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3481 0.3605 0.3462 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.149673 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.425240594 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2643327553 = 26.1287324827 sum_i Sigma_oo(i)*n(i)/2= 81.6359187253 *n/2= 81.6234765893 :EORB -0.640782380854 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215535867 Ry :2S 001: 2S -59.143088660 Ry :2PP001: 2P* -50.845046175 Ry :2P 001: 2P -49.927643813 Ry :3S 001: 3S -5.807897072 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.182 0.000 0.000 -402.182 :1S 002: 1S -152.080357979 Ry :2S 002: 2S -11.709596884 Ry :2PP002: 2P* -8.114963754 Ry :2P 002: 2P -8.047648715 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507383509 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.355 0.000 0.000 -789.355 :1S 004: 1S -2844.631485021 Ry :2S 004: 2S -451.615678959 Ry :2PP004: 2P* -425.829979998 Ry :2P 004: 2P -395.464629700 Ry :3S 004: 3S -95.620596262 Ry :3PP004: 3P* -84.754632904 Ry :3P 004: 3P -78.836152389 Ry :3DD004: 3D* -59.814301654 Ry :3D 004: 3D -58.548144543 Ry :4S 004: 4S -18.326757200 Ry :4PP004: 4P* -14.329969312 Ry :4P 004: 4P -13.072233277 Ry :4DD004: 4D* -6.523895362 Ry :4D 004: 4D -6.305793039 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.208444 0.000000 14883.133275 14889.341719 :RTO002: 2 12.227503 0.000000 2355.949875 2368.177378 :RTO003: 3 15.205007 0.000000 304.047049 319.252056 :RTO004: 4 321.397012 0.000000 350518.773550 350840.170562 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196994 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668541 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057019 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189045 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434128 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7330949 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645624 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062690 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189919 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436292 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021052 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005536 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000680 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001574 :DIS : CHARGE DISTANCE ( 0.0021052 for atom 1 spin 1) 0.0007211 :BIG check (qbig,qrms,qtot) 0.702D-03 0.772D-03 0.721D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73545 DISTAN 0.0001990 :CHARG: CLM CHARGE TOTAL 6.14366 DISTAN 0.0006006 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.498D+01 :INFO : Number of Memory Steps 8 Skipping 69 :INFO : Reduction 0.9670 Expected 0.0438 Next 0.0289 All 0.9677 :INFO : Bounds 0.484D-01 0.200D+00 0.346D+01 0.484D-01 :DIRM : MEMORY 8/8 RESCALE 4.979 RED 0.967 PRED 0.044 NEXT 0.029 :INFO : DMIXM and Projections 0.484D-01 0.289D-01 :DIRP : |BROYD|= 0.763D-03 |PRATT|= 0.180D-03 ANGLE= 28.5 DEGREES :DIRB : |BROYD|= 0.283D-02 |PRATT|= 0.123D-02 ANGLE= 52.8 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7329885 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8646283 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062555 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189982 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436237 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547881 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.491 0.000 0.000 50.491 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.469 0.000 0.000 127.469 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.491 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.469 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.491000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.469000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE465:465. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51439E+00 :EFG001: EFG = 1.55151 *10**21 V / m**2 V20 TOT/SRF= 1.34365 -0.07474 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77576 0.00000 0.00000 -0.77576 0.00000 0.00000 0.00000 -0.77576 0.00000 0.00000 -0.77576 0.00000 0.00000 0.00000 1.55151 0.00000 0.00000 1.55151 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33844E+00 :EFG002: EFG = -0.46377 *10**21 V / m**2 V20 TOT/SRF= -0.40164 -0.05005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23189 0.00000 0.00000 0.23189 0.00000 0.00000 0.00000 0.23189 0.00000 0.00000 0.23189 0.00000 0.00000 0.00000 -0.46377 0.00000 0.00000 -0.46377 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66663E+00 :EFG003: EFG = 1.22284 *10**21 V / m**2 V20 TOT/SRF= 1.05901 -0.05367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61142 0.00000 0.00000 -0.61142 0.00000 0.00000 0.00000 -0.61142 0.00000 0.00000 -0.61142 0.00000 0.00000 0.00000 1.22284 0.00000 0.00000 1.22284 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10459E+00 :EFG004: EFG = 1.14875 *10**21 V / m**2 V20 TOT/SRF= 0.99485 0.00534 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57438 0.00000 0.00000 -0.57438 0.00000 0.00000 0.00000 -0.57438 0.00000 0.00000 -0.57438 0.00000 0.00000 0.00000 1.14875 0.00000 0.00000 1.14875 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.764 0.000 0.000 452.764 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.781 0.000 0.000 916.781 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686153E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686153E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2801292E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2801292E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748381E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748381E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125533E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125533E-02 :DEN : DENSITY INTEGRALS = -15949.611855 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22550 -0.39805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61718 0.22550 -0.84268 v5,v5c,v5x -1.21246 -0.39805 -0.81442 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35867 1.00392 -0.64525 v5,v5c,v5x 0.35867 1.00392 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3208827 -3.3208827 -3.3157818 -3.3157818 -3.3068454 :EIG00006: -3.3056991 -1.6911069 -1.6736682 -0.7674821 -0.6598491 :EIG00011: -0.5027914 -0.5027914 -0.4781258 -0.4677684 -0.4677684 :EIG00016: -0.3794948 -0.2206426 -0.1128578 0.2688054 0.3079605 :EIG00021: 0.3150729 0.3309497 0.3309497 0.3425317 0.3425317 :EIG00026: 0.3569384 0.3991318 0.4057566 0.4057566 0.4524883 :EIG00031: 0.4524883 0.5156641 0.5482802 0.5799070 0.5836774 :EIG00036: 0.5836774 0.6030018 0.7367518 0.7874958 0.7998568 :EIG00041: 0.7998568 0.8126566 0.8738890 0.8805486 0.8897091 :EIG00046: 0.8897091 0.8992031 0.8992031 0.9010431 0.9025938 :EIG00051: 0.9110342 0.9110342 0.9147350 0.9198132 0.9243950 :EIG00056: 0.9243950 0.9553955 0.9735814 1.0003387 1.0325076 :EIG00061: 1.0561073 1.0890344 1.1239348 1.1239348 1.1249321 :EIG00066: 1.1300880 1.1300880 1.2248840 1.2981786 1.2981786 :EIG00071: 1.3102576 1.3895094 1.4508360 1.4508360 1.4796522 :EIG00076: 1.5032885 1.5180947 1.5732818 1.6776911 1.6776911 :EIG00081: 1.7016168 1.7510601 1.7510601 1.9061849 1.9476936 :EIG00086: 1.9476936 1.9626149 1.9909141 1.9909141 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383288 0.448432 2.00000000 :BAN00029: 29 0.399155 0.452929 2.00000000 :BAN00030: 30 0.424977 0.461539 2.00000000 :BAN00031: 31 0.452488 0.476292 2.00000000 :BAN00032: 32 0.463149 0.521532 2.00000000 :BAN00033: 33 0.490577 0.548280 2.00000000 :BAN00034: 34 0.491395 0.584156 1.99899175 :BAN00035: 35 0.519479 0.584156 1.99819996 :BAN00036: 36 0.529055 0.598465 1.77743524 :BAN00037: 37 0.549572 0.707274 0.12061366 :BAN00038: 38 0.550968 0.738187 0.10475938 :BAN00039: 39 0.625869 0.788175 0.00000000 :BAN00040: 40 0.626301 0.799857 0.00000000 :BAN00041: 41 0.790919 0.877253 0.00000000 :BAN00042: 42 0.812657 0.878418 0.00000000 :BAN00043: 43 0.856815 0.884305 0.00000000 Energy to separate low and high energystates: 0.16433 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08269 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65521 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867973 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3521 6.3774 6.1080 0.0247 2.0970 4.2805 0.0000 1.2478 1.2940 1.0897 2.4766 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1874 6.0594 -3.2731 0.0908 -0.1329 0.0051 -0.1678 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4005 0.3180 0.4109 6.0172 0.5051 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.700455 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906758 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6883 0.0982 0.0102 0.5636 1.1247 0.0000 0.0165 0.0235 0.0223 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0269 -0.1476 0.0179 -0.3337 0.0014 -1.4302 0.0004 -1.9284 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0809 0.4137 1.6704 0.4120 0.0968 0.4993 0.0097 0.5054 :VZZ002: EFG INSIDE SPHERE 2 = -0.367805 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418899 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6646 0.1814 -0.5469 0.0310 -0.6224 0.0092 -0.6560 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3251 0.0161 0.3697 0.0041 0.3571 :VZZ003: EFG INSIDE SPHERE 3 = 1.301185 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446270 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6648 4.7156 -0.4826 0.0204 -0.5299 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3481 0.3605 0.3462 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.149279 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.423792285 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2643327553 = 26.1287324827 sum_i Sigma_oo(i)*n(i)/2= 81.6359187253 *n/2= 81.6234765893 :EORB -0.640782380854 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215470047 Ry :2S 001: 2S -59.143009868 Ry :2PP001: 2P* -50.844968859 Ry :2P 001: 2P -49.927566369 Ry :3S 001: 3S -5.807827377 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.289 0.000 0.000 -402.289 :1S 002: 1S -152.080369316 Ry :2S 002: 2S -11.709604996 Ry :2PP002: 2P* -8.114972185 Ry :2P 002: 2P -8.047657133 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507375342 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.350 0.000 0.000 -789.350 :1S 004: 1S -2844.631512111 Ry :2S 004: 2S -451.615704246 Ry :2PP004: 2P* -425.830005695 Ry :2P 004: 2P -395.464655252 Ry :3S 004: 3S -95.620617560 Ry :3PP004: 3P* -84.754654405 Ry :3P 004: 3P -78.836173667 Ry :3DD004: 3D* -59.814323520 Ry :3D 004: 3D -58.548166332 Ry :4S 004: 4S -18.326773159 Ry :4PP004: 4P* -14.329985083 Ry :4P 004: 4P -13.072248769 Ry :4DD004: 4D* -6.523910357 Ry :4D 004: 4D -6.305807946 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.208375 0.000000 14883.133194 14889.341568 :RTO002: 2 12.227600 0.000000 2355.949877 2368.177478 :RTO003: 3 15.204981 0.000000 304.047041 319.252022 :RTO004: 4 321.397576 0.000000 350518.774468 350840.172044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7201660 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664485 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058273 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188986 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434655 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7329885 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8646283 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062555 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189982 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436237 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016850 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004220 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000802 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001160 :DIS : CHARGE DISTANCE ( 0.0016850 for atom 1 spin 1) 0.0005758 :BIG check (qbig,qrms,qtot) 0.562D-03 0.616D-03 0.576D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73546 DISTAN 0.0001558 :CHARG: CLM CHARGE TOTAL 6.14366 DISTAN 0.0004760 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.569D+01 :INFO : Number of Memory Steps 8 Skipping 70 :INFO : Reduction 0.7876 Expected 0.0289 Next 0.1202 All 0.7923 :INFO : Bounds 0.611D-01 0.200D+00 0.832D+00 0.611D-01 :DIRM : MEMORY 8/8 RESCALE 5.694 RED 0.788 PRED 0.029 NEXT 0.120 :INFO : DMIXM and Projections 0.611D-01 0.120D+00 :DIRP : |BROYD|= 0.313D-02 |PRATT|= 0.203D-03 ANGLE= 31.8 DEGREES :DIRB : |BROYD|= 0.101D-01 |PRATT|= 0.124D-02 ANGLE= 52.5 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7325877 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8648566 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062226 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190013 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436257 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547803 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.475 0.000 0.000 50.475 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.431 0.000 0.000 127.431 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.475 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.431 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.475000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.431000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE466:466. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51444E+00 :EFG001: EFG = 1.58847 *10**21 V / m**2 V20 TOT/SRF= 1.37566 -0.07456 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79424 0.00000 0.00000 -0.79424 0.00000 0.00000 0.00000 -0.79424 0.00000 0.00000 -0.79424 0.00000 0.00000 0.00000 1.58847 0.00000 0.00000 1.58847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33843E+00 :EFG002: EFG = -0.45943 *10**21 V / m**2 V20 TOT/SRF= -0.39787 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22971 0.00000 0.00000 0.22971 0.00000 0.00000 0.00000 0.22971 0.00000 0.00000 0.22971 0.00000 0.00000 0.00000 -0.45943 0.00000 0.00000 -0.45943 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66661E+00 :EFG003: EFG = 1.22315 *10**21 V / m**2 V20 TOT/SRF= 1.05928 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61157 0.00000 0.00000 -0.61157 0.00000 0.00000 0.00000 -0.61157 0.00000 0.00000 -0.61157 0.00000 0.00000 0.00000 1.22315 0.00000 0.00000 1.22315 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10456E+00 :EFG004: EFG = 1.14936 *10**21 V / m**2 V20 TOT/SRF= 0.99538 0.00537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57468 0.00000 0.00000 -0.57468 0.00000 0.00000 0.00000 -0.57468 0.00000 0.00000 -0.57468 0.00000 0.00000 0.00000 1.14936 0.00000 0.00000 1.14936 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.870 0.000 0.000 452.870 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.832 0.000 0.000 916.832 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681811E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681811E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806923E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806923E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748748E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748748E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125753E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125753E-02 :DEN : DENSITY INTEGRALS = -15949.620655 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22549 -0.39781 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61720 0.22549 -0.84268 v5,v5c,v5x -1.21228 -0.39781 -0.81448 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35866 1.00392 -0.64526 v5,v5c,v5x 0.35866 1.00392 -0.64526 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3205782 -3.3205782 -3.3154763 -3.3154763 -3.3066579 :EIG00006: -3.3055115 -1.6911352 -1.6736968 -0.7675068 -0.6598701 :EIG00011: -0.5028171 -0.5028171 -0.4781577 -0.4677945 -0.4677945 :EIG00016: -0.3795185 -0.2206218 -0.1128404 0.2688447 0.3080198 :EIG00021: 0.3150512 0.3309314 0.3309314 0.3426236 0.3426236 :EIG00026: 0.3569982 0.3993623 0.4058149 0.4058149 0.4524767 :EIG00031: 0.4524767 0.5158104 0.5485697 0.5800180 0.5838277 :EIG00036: 0.5838277 0.6032907 0.7367584 0.7875183 0.7999370 :EIG00041: 0.7999370 0.8126345 0.8740533 0.8805196 0.8896828 :EIG00046: 0.8896828 0.8991720 0.8991720 0.9010125 0.9025680 :EIG00051: 0.9110043 0.9110043 0.9147337 0.9197856 0.9243701 :EIG00056: 0.9243701 0.9553723 0.9735752 1.0003211 1.0324913 :EIG00061: 1.0560826 1.0890530 1.1239422 1.1239422 1.1249196 :EIG00066: 1.1300785 1.1300785 1.2248920 1.2981751 1.2981751 :EIG00071: 1.3102495 1.3895197 1.4508448 1.4508448 1.4797056 :EIG00076: 1.5032775 1.5181153 1.5732688 1.6777174 1.6777174 :EIG00081: 1.7016482 1.7510562 1.7510562 1.9062032 1.9476939 :EIG00086: 1.9476939 1.9626175 1.9909167 1.9909167 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383307 0.448441 2.00000000 :BAN00029: 29 0.399386 0.452920 2.00000000 :BAN00030: 30 0.424987 0.461623 2.00000000 :BAN00031: 31 0.452477 0.476498 2.00000000 :BAN00032: 32 0.463302 0.521684 2.00000000 :BAN00033: 33 0.490756 0.548570 2.00000000 :BAN00034: 34 0.491593 0.584303 1.99894654 :BAN00035: 35 0.519688 0.584303 1.99811051 :BAN00036: 36 0.529213 0.598559 1.77763604 :BAN00037: 37 0.549722 0.707370 0.12056274 :BAN00038: 38 0.551122 0.738211 0.10474417 :BAN00039: 39 0.626104 0.788232 0.00000000 :BAN00040: 40 0.626535 0.799937 0.00000000 :BAN00041: 41 0.790994 0.877226 0.00000000 :BAN00042: 42 0.812635 0.878390 0.00000000 :BAN00043: 43 0.856806 0.884288 0.00000000 Energy to separate low and high energystates: 0.16439 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08281 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65536 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866398 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3521 6.3774 6.1064 0.0247 2.0970 4.2805 0.0000 1.2478 1.2934 1.0892 2.4760 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1873 6.0594 -3.2729 0.0907 -0.1328 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2547 0.4005 0.3181 0.4109 6.0157 0.5052 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.675588 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907229 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6887 0.0982 0.0102 0.5638 1.1250 0.0000 0.0165 0.0235 0.0223 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0270 -0.1476 0.0179 -0.3338 0.0014 -1.4301 0.0004 -1.9286 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.4137 1.6708 0.4120 0.0969 0.4994 0.0097 0.5055 :VZZ002: EFG INSIDE SPHERE 2 = -0.369298 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418956 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6646 0.1814 -0.5469 0.0310 -0.6224 0.0092 -0.6560 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3252 0.0161 0.3698 0.0041 0.3572 :VZZ003: EFG INSIDE SPHERE 3 = 1.301002 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446428 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6648 4.7156 -0.4826 0.0204 -0.5299 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3482 0.3605 0.3463 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.147615 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.418143417 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2643327553 = 26.1287324827 sum_i Sigma_oo(i)*n(i)/2= 81.6359187253 *n/2= 81.6234765893 :EORB -0.640782380854 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215193112 Ry :2S 001: 2S -59.142687197 Ry :2PP001: 2P* -50.844651174 Ry :2P 001: 2P -49.927248257 Ry :3S 001: 3S -5.807552256 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.496 0.000 0.000 -402.496 :1S 002: 1S -152.080393301 Ry :2S 002: 2S -11.709618993 Ry :2PP002: 2P* -8.114987203 Ry :2P 002: 2P -8.047672115 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507393050 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.497 0.000 0.000 -789.497 :1S 004: 1S -2844.631560987 Ry :2S 004: 2S -451.615750118 Ry :2PP004: 2P* -425.830052280 Ry :2P 004: 2P -395.464701588 Ry :3S 004: 3S -95.620656437 Ry :3PP004: 3P* -84.754693632 Ry :3P 004: 3P -78.836212524 Ry :3DD004: 3D* -59.814363393 Ry :3D 004: 3D -58.548206076 Ry :4S 004: 4S -18.326804372 Ry :4PP004: 4P* -14.330016128 Ry :4P 004: 4P -13.072279514 Ry :4DD004: 4D* -6.523940733 Ry :4D 004: 4D -6.305838239 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.208133 0.000000 14883.132634 14889.340767 :RTO002: 2 12.227907 0.000000 2355.949837 2368.177744 :RTO003: 3 15.204993 0.000000 304.047032 319.252025 :RTO004: 4 321.398579 0.000000 350518.776336 350840.174915 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7219412 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8648732 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062985 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189561 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436244 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7325877 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8648566 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062226 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190013 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436257 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001833 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000648 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000371 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000220 :DIS : CHARGE DISTANCE ( 0.0001833 for atom 1 spin 1) 0.0000768 :BIG check (qbig,qrms,qtot) 0.611D-04 0.704D-04 0.768D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73560 DISTAN 0.0000536 :CHARG: CLM CHARGE TOTAL 6.14368 DISTAN 0.0000444 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.506D+01 :INFO : Number of Memory Steps 8 Skipping 71 :INFO : Reduction 0.2523 Expected 0.1202 Next 0.9819 All 0.1052 :INFO : Bounds 0.122D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 5.056 RED 0.252 PRED 0.120 NEXT 0.982 :INFO : DMIXM and Projections 0.102D+00 0.982D+00 :DIRP : |BROYD|= 0.127D-03 |PRATT|= 0.104D-03 ANGLE= 19.5 DEGREES :DIRB : |BROYD|= 0.277D-03 |PRATT|= 0.216D-03 ANGLE= 19.9 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7325711 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8648577 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062298 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189974 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436294 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547499 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.374 0.000 0.000 50.374 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.335 0.000 0.000 127.335 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.374 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.335 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.374000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.335000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE467:467. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51444E+00 :EFG001: EFG = 1.58331 *10**21 V / m**2 V20 TOT/SRF= 1.37119 -0.07458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79166 0.00000 0.00000 -0.79166 0.00000 0.00000 0.00000 -0.79166 0.00000 0.00000 -0.79166 0.00000 0.00000 0.00000 1.58331 0.00000 0.00000 1.58331 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33843E+00 :EFG002: EFG = -0.45958 *10**21 V / m**2 V20 TOT/SRF= -0.39801 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22979 0.00000 0.00000 0.22979 0.00000 0.00000 0.00000 0.22979 0.00000 0.00000 0.22979 0.00000 0.00000 0.00000 -0.45958 0.00000 0.00000 -0.45958 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66660E+00 :EFG003: EFG = 1.22321 *10**21 V / m**2 V20 TOT/SRF= 1.05933 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61161 0.00000 0.00000 -0.61161 0.00000 0.00000 0.00000 -0.61161 0.00000 0.00000 -0.61161 0.00000 0.00000 0.00000 1.22321 0.00000 0.00000 1.22321 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10456E+00 :EFG004: EFG = 1.15013 *10**21 V / m**2 V20 TOT/SRF= 0.99605 0.00537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57507 0.00000 0.00000 -0.57507 0.00000 0.00000 0.00000 -0.57507 0.00000 0.00000 -0.57507 0.00000 0.00000 0.00000 1.15013 0.00000 0.00000 1.15013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.913 0.000 0.000 452.913 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.873 0.000 0.000 916.873 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681991E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681991E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806751E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806751E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748705E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748705E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125715E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125715E-02 :DEN : DENSITY INTEGRALS = -15949.621406 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22548 -0.39781 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61720 0.22548 -0.84268 v5,v5c,v5x -1.21229 -0.39781 -0.81447 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35866 1.00391 -0.64526 v5,v5c,v5x 0.35866 1.00391 -0.64526 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3205798 -3.3205798 -3.3154779 -3.3154779 -3.3066504 :EIG00006: -3.3055039 -1.6911340 -1.6736955 -0.7675101 -0.6598755 :EIG00011: -0.5028167 -0.5028167 -0.4781565 -0.4677938 -0.4677938 :EIG00016: -0.3795189 -0.2206216 -0.1128390 0.2688425 0.3080217 :EIG00021: 0.3150473 0.3309282 0.3309282 0.3426252 0.3426252 :EIG00026: 0.3569957 0.3993588 0.4058154 0.4058154 0.4524724 :EIG00031: 0.4524724 0.5158147 0.5485665 0.5800218 0.5838295 :EIG00036: 0.5838295 0.6032875 0.7367588 0.7875205 0.7999397 :EIG00041: 0.7999397 0.8126367 0.8740515 0.8805217 0.8896850 :EIG00046: 0.8896850 0.8991747 0.8991747 0.9010153 0.9025707 :EIG00051: 0.9110072 0.9110072 0.9147341 0.9197882 0.9243726 :EIG00056: 0.9243726 0.9553728 0.9735775 1.0003219 1.0324933 :EIG00061: 1.0560831 1.0890532 1.1239422 1.1239422 1.1249202 :EIG00066: 1.1300783 1.1300783 1.2248919 1.2981755 1.2981755 :EIG00071: 1.3102494 1.3895199 1.4508450 1.4508450 1.4797056 :EIG00076: 1.5032783 1.5181163 1.5732688 1.6777171 1.6777171 :EIG00081: 1.7016477 1.7510555 1.7510555 1.9062043 1.9476942 :EIG00086: 1.9476942 1.9626171 1.9909170 1.9909170 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383307 0.448437 2.00000000 :BAN00029: 29 0.399382 0.452916 2.00000000 :BAN00030: 30 0.424984 0.461621 2.00000000 :BAN00031: 31 0.452472 0.476497 2.00000000 :BAN00032: 32 0.463304 0.521688 2.00000000 :BAN00033: 33 0.490757 0.548566 2.00000000 :BAN00034: 34 0.491593 0.584304 1.99894810 :BAN00035: 35 0.519689 0.584304 1.99811359 :BAN00036: 36 0.529215 0.598562 1.77760697 :BAN00037: 37 0.549721 0.707372 0.12057487 :BAN00038: 38 0.551122 0.738212 0.10475647 :BAN00039: 39 0.626103 0.788234 0.00000000 :BAN00040: 40 0.626534 0.799940 0.00000000 :BAN00041: 41 0.790997 0.877228 0.00000000 :BAN00042: 42 0.812637 0.878392 0.00000000 :BAN00043: 43 0.856809 0.884291 0.00000000 Energy to separate low and high energystates: 0.16439 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08281 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868877 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3519 6.3773 6.1092 0.0247 2.0968 4.2804 0.0000 1.2468 1.2944 1.0887 2.4793 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1873 6.0594 -3.2729 0.0907 -0.1328 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4005 0.3179 0.4106 6.0185 0.5052 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.680646 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906617 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6882 0.0982 0.0102 0.5636 1.1245 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0270 -0.1476 0.0179 -0.3338 0.0014 -1.4301 0.0004 -1.9286 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.4135 1.6703 0.4119 0.0968 0.4993 0.0097 0.5056 :VZZ002: EFG INSIDE SPHERE 2 = -0.374142 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418815 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6646 0.1814 -0.5469 0.0310 -0.6224 0.0092 -0.6560 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3251 0.0161 0.3699 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.300482 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446177 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6648 4.7156 -0.4826 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3482 0.3604 0.3463 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.143305 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.419287135 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2632407923 = 26.1274800254 sum_i Sigma_oo(i)*n(i)/2= 81.6280602191 *n/2= 81.6737344774 :EORB -0.648330670384 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215182695 Ry :2S 001: 2S -59.142680597 Ry :2PP001: 2P* -50.844643984 Ry :2P 001: 2P -49.927241123 Ry :3S 001: 3S -5.807550588 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.527 0.000 0.000 -402.527 :1S 002: 1S -152.080380027 Ry :2S 002: 2S -11.709610810 Ry :2PP002: 2P* -8.114978610 Ry :2P 002: 2P -8.047663543 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507403557 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.517 0.000 0.000 -789.517 :1S 004: 1S -2844.631555499 Ry :2S 004: 2S -451.615744398 Ry :2PP004: 2P* -425.830046599 Ry :2P 004: 2P -395.464695893 Ry :3S 004: 3S -95.620650726 Ry :3PP004: 3P* -84.754687915 Ry :3P 004: 3P -78.836206828 Ry :3DD004: 3D* -59.814357657 Ry :3D 004: 3D -58.548200345 Ry :4S 004: 4S -18.326800077 Ry :4PP004: 4P* -14.330011929 Ry :4P 004: 4P -13.072275437 Ry :4DD004: 4D* -6.523936910 Ry :4D 004: 4D -6.305834457 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.205936 0.000000 14883.132400 14889.338336 :RTO002: 2 12.227073 0.000000 2355.949815 2368.176888 :RTO003: 3 15.204988 0.000000 304.047038 319.252026 :RTO004: 4 321.397170 0.000000 350518.776108 350840.173278 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7189944 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8673516 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056866 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188145 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433725 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7325711 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8648577 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062298 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189974 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436294 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020494 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005055 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001429 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001887 :DIS : CHARGE DISTANCE ( 0.0020494 for atom 1 spin 1) 0.0007216 :BIG check (qbig,qrms,qtot) 0.683D-03 0.751D-03 0.722D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73556 DISTAN 0.0001800 :CHARG: CLM CHARGE TOTAL 6.14368 DISTAN 0.0005191 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.508D+01 :INFO : Number of Memory Steps 8 Skipping 72 :INFO : Reduction 8.6030 Expected 0.9819 Next 0.0917 All 10.3747 :INFO : Bounds 0.509D-01 0.200D+00 0.109D+01 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 5.079 RED 8.603 PRED 0.982 NEXT 0.092 :INFO : DMIXM and Projections 0.509D-01 0.917D-01 :DIRP : |BROYD|= 0.803D-04 |PRATT|= 0.175D-03 ANGLE= 66.4 DEGREES :DIRB : |BROYD|= 0.232D-03 |PRATT|= 0.112D-02 ANGLE= 114.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7326042 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8648484 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062244 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189980 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436271 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556173 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.386 0.000 0.000 50.386 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.356 0.000 0.000 127.356 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.386 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.356 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.386000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.356000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE468:468. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51444E+00 :EFG001: EFG = 1.58514 *10**21 V / m**2 V20 TOT/SRF= 1.37277 -0.07458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79257 0.00000 0.00000 -0.79257 0.00000 0.00000 0.00000 -0.79257 0.00000 0.00000 -0.79257 0.00000 0.00000 0.00000 1.58514 0.00000 0.00000 1.58514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33843E+00 :EFG002: EFG = -0.45972 *10**21 V / m**2 V20 TOT/SRF= -0.39813 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22986 0.00000 0.00000 0.22986 0.00000 0.00000 0.00000 0.22986 0.00000 0.00000 0.22986 0.00000 0.00000 0.00000 -0.45972 0.00000 0.00000 -0.45972 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66661E+00 :EFG003: EFG = 1.22323 *10**21 V / m**2 V20 TOT/SRF= 1.05935 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61161 0.00000 0.00000 -0.61161 0.00000 0.00000 0.00000 -0.61161 0.00000 0.00000 -0.61161 0.00000 0.00000 0.00000 1.22323 0.00000 0.00000 1.22323 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10456E+00 :EFG004: EFG = 1.14976 *10**21 V / m**2 V20 TOT/SRF= 0.99572 0.00537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57488 0.00000 0.00000 -0.57488 0.00000 0.00000 0.00000 -0.57488 0.00000 0.00000 -0.57488 0.00000 0.00000 0.00000 1.14976 0.00000 0.00000 1.14976 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.918 0.000 0.000 452.918 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.859 0.000 0.000 916.859 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681932E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681932E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806700E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806700E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748717E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748717E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125728E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125728E-02 :DEN : DENSITY INTEGRALS = -15949.619955 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22548 -0.39782 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61720 0.22548 -0.84268 v5,v5c,v5x -1.21229 -0.39782 -0.81447 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35866 1.00391 -0.64526 v5,v5c,v5x 0.35866 1.00391 -0.64526 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3205950 -3.3205950 -3.3154932 -3.3154932 -3.3066692 :EIG00006: -3.3055228 -1.6911339 -1.6736954 -0.7675085 -0.6598733 :EIG00011: -0.5028161 -0.5028161 -0.4781562 -0.4677934 -0.4677934 :EIG00016: -0.3795185 -0.2206237 -0.1128416 0.2688412 0.3080169 :EIG00021: 0.3150492 0.3309296 0.3309296 0.3426178 0.3426178 :EIG00026: 0.3569935 0.3993490 0.4058107 0.4058107 0.4524737 :EIG00031: 0.4524737 0.5158021 0.5485539 0.5800122 0.5838187 :EIG00036: 0.5838187 0.6032745 0.7367578 0.7875171 0.7999323 :EIG00041: 0.7999323 0.8126358 0.8740438 0.8805210 0.8896841 :EIG00046: 0.8896841 0.8991737 0.8991737 0.9010143 0.9025696 :EIG00051: 0.9110059 0.9110059 0.9147330 0.9197870 0.9243713 :EIG00056: 0.9243713 0.9553734 0.9735753 1.0003219 1.0324917 :EIG00061: 1.0560837 1.0890514 1.1239415 1.1239415 1.1249199 :EIG00066: 1.1300781 1.1300781 1.2248907 1.2981747 1.2981747 :EIG00071: 1.3102487 1.3895190 1.4508442 1.4508442 1.4797018 :EIG00076: 1.5032773 1.5181145 1.5732692 1.6777153 1.6777153 :EIG00081: 1.7016458 1.7510553 1.7510553 1.9062025 1.9476935 :EIG00086: 1.9476935 1.9626165 1.9909159 1.9909159 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383301 0.448437 2.00000000 :BAN00029: 29 0.399373 0.452917 2.00000000 :BAN00030: 30 0.424983 0.461616 2.00000000 :BAN00031: 31 0.452474 0.476486 2.00000000 :BAN00032: 32 0.463293 0.521675 2.00000000 :BAN00033: 33 0.490750 0.548554 2.00000000 :BAN00034: 34 0.491581 0.584294 1.99895020 :BAN00035: 35 0.519676 0.584294 1.99811793 :BAN00036: 36 0.529204 0.598554 1.77761975 :BAN00037: 37 0.549714 0.707365 0.12056664 :BAN00038: 38 0.551114 0.738210 0.10474549 :BAN00039: 39 0.626091 0.788229 0.00000000 :BAN00040: 40 0.626521 0.799932 0.00000000 :BAN00041: 41 0.790990 0.877227 0.00000000 :BAN00042: 42 0.812636 0.878391 0.00000000 :BAN00043: 43 0.856807 0.884289 0.00000000 Energy to separate low and high energystates: 0.16439 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08280 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65501 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868968 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3519 6.3773 6.1093 0.0247 2.0968 4.2804 0.0000 1.2468 1.2944 1.0887 2.4793 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1873 6.0594 -3.2729 0.0907 -0.1328 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4005 0.3179 0.4106 6.0185 0.5052 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.679211 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906597 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6881 0.0982 0.0102 0.5636 1.1245 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0270 -0.1476 0.0179 -0.3338 0.0014 -1.4301 0.0004 -1.9286 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.4135 1.6702 0.4119 0.0968 0.4993 0.0097 0.5055 :VZZ002: EFG INSIDE SPHERE 2 = -0.374092 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418807 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6646 0.1814 -0.5469 0.0310 -0.6224 0.0092 -0.6560 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3251 0.0161 0.3698 0.0041 0.3572 :VZZ003: EFG INSIDE SPHERE 3 = 1.300483 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446170 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6648 4.7156 -0.4826 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3482 0.3604 0.3463 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.143293 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.419659435 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2632407923 = 26.1274800254 sum_i Sigma_oo(i)*n(i)/2= 81.6280602191 *n/2= 81.6737344774 :EORB -0.648330670384 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215209252 Ry :2S 001: 2S -59.142706587 Ry :2PP001: 2P* -50.844670203 Ry :2P 001: 2P -49.927267318 Ry :3S 001: 3S -5.807567766 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.531 0.000 0.000 -402.531 :1S 002: 1S -152.080388348 Ry :2S 002: 2S -11.709616786 Ry :2PP002: 2P* -8.114984770 Ry :2P 002: 2P -8.047669692 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507401628 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.508 0.000 0.000 -789.508 :1S 004: 1S -2844.631562095 Ry :2S 004: 2S -451.615750395 Ry :2PP004: 2P* -425.830052729 Ry :2P 004: 2P -395.464701976 Ry :3S 004: 3S -95.620655427 Ry :3PP004: 3P* -84.754692683 Ry :3P 004: 3P -78.836211520 Ry :3DD004: 3D* -59.814362543 Ry :3D 004: 3D -58.548205205 Ry :4S 004: 4S -18.326802751 Ry :4PP004: 4P* -14.330014515 Ry :4P 004: 4P -13.072277900 Ry :4DD004: 4D* -6.523939133 Ry :4D 004: 4D -6.305836640 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.205939 0.000000 14883.132616 14889.338555 :RTO002: 2 12.227085 0.000000 2355.949839 2368.176925 :RTO003: 3 15.204985 0.000000 304.047039 319.252024 :RTO004: 4 321.397234 0.000000 350518.776390 350840.173624 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7188803 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8674434 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056663 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188071 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433655 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7326042 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8648484 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062244 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189980 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436271 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021449 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005208 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001489 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001933 :DIS : CHARGE DISTANCE ( 0.0021449 for atom 1 spin 1) 0.0007520 :BIG check (qbig,qrms,qtot) 0.715D-03 0.785D-03 0.752D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73555 DISTAN 0.0001805 :CHARG: CLM CHARGE TOTAL 6.14368 DISTAN 0.0005429 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.509D+01 :INFO : Number of Memory Steps 8 Skipping 73 :INFO : Reduction 1.0244 Expected 0.0917 Next 0.0576 All 1.0448 :INFO : Bounds 0.487D-01 0.200D+00 0.174D+01 0.487D-01 :DIRM : MEMORY 8/8 RESCALE 5.089 RED 1.024 PRED 0.092 NEXT 0.058 :INFO : DMIXM and Projections 0.487D-01 0.576D-01 :DIRP : |BROYD|= 0.302D-03 |PRATT|= 0.168D-03 ANGLE= 77.9 DEGREES :DIRB : |BROYD|= 0.726D-03 |PRATT|= 0.112D-02 ANGLE= 68.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7325282 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8648670 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062423 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189932 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436333 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556192 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.387 0.000 0.000 50.387 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.351 0.000 0.000 127.351 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.387 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.351 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.387000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.351000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE469:469. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51444E+00 :EFG001: EFG = 1.57231 *10**21 V / m**2 V20 TOT/SRF= 1.36166 -0.07462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78615 0.00000 0.00000 -0.78615 0.00000 0.00000 0.00000 -0.78615 0.00000 0.00000 -0.78615 0.00000 0.00000 0.00000 1.57231 0.00000 0.00000 1.57231 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33843E+00 :EFG002: EFG = -0.46008 *10**21 V / m**2 V20 TOT/SRF= -0.39844 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23004 0.00000 0.00000 0.23004 0.00000 0.00000 0.00000 0.23004 0.00000 0.00000 0.23004 0.00000 0.00000 0.00000 -0.46008 0.00000 0.00000 -0.46008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66659E+00 :EFG003: EFG = 1.22332 *10**21 V / m**2 V20 TOT/SRF= 1.05943 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61166 0.00000 0.00000 -0.61166 0.00000 0.00000 0.00000 -0.61166 0.00000 0.00000 -0.61166 0.00000 0.00000 0.00000 1.22332 0.00000 0.00000 1.22332 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10456E+00 :EFG004: EFG = 1.15153 *10**21 V / m**2 V20 TOT/SRF= 0.99726 0.00536 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57577 0.00000 0.00000 -0.57577 0.00000 0.00000 0.00000 -0.57577 0.00000 0.00000 -0.57577 0.00000 0.00000 0.00000 1.15153 0.00000 0.00000 1.15153 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.916 0.000 0.000 452.916 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.966 0.000 0.000 916.966 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682504E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682504E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806294E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806294E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748621E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748621E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125645E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125645E-02 :DEN : DENSITY INTEGRALS = -15949.622777 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22547 -0.39782 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61721 0.22547 -0.84268 v5,v5c,v5x -1.21229 -0.39782 -0.81447 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35865 1.00390 -0.64525 v5,v5c,v5x 0.35865 1.00390 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3205729 -3.3205729 -3.3154710 -3.3154710 -3.3066228 :EIG00006: -3.3054763 -1.6911365 -1.6736976 -0.7675181 -0.6598865 :EIG00011: -0.5028204 -0.5028204 -0.4781579 -0.4677971 -0.4677971 :EIG00016: -0.3795220 -0.2206176 -0.1128328 0.2688392 0.3080290 :EIG00021: 0.3150382 0.3309211 0.3309211 0.3426354 0.3426354 :EIG00026: 0.3569931 0.3993609 0.4058220 0.4058220 0.4524638 :EIG00031: 0.4524638 0.5158320 0.5485692 0.5800353 0.5838421 :EIG00036: 0.5838421 0.6032906 0.7367597 0.7875249 0.7999502 :EIG00041: 0.7999502 0.8126381 0.8740539 0.8805202 0.8896838 :EIG00046: 0.8896838 0.8991750 0.8991750 0.9010153 0.9025719 :EIG00051: 0.9110076 0.9110076 0.9147354 0.9197883 0.9243717 :EIG00056: 0.9243717 0.9553699 0.9735792 1.0003205 1.0324954 :EIG00061: 1.0560801 1.0890545 1.1239421 1.1239421 1.1249204 :EIG00066: 1.1300772 1.1300772 1.2248919 1.2981758 1.2981758 :EIG00071: 1.3102492 1.3895205 1.4508452 1.4508452 1.4797099 :EIG00076: 1.5032825 1.5181195 1.5732668 1.6777184 1.6777184 :EIG00081: 1.7016498 1.7510535 1.7510535 1.9062066 1.9476950 :EIG00086: 1.9476950 1.9626170 1.9909184 1.9909184 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383310 0.448431 2.00000000 :BAN00029: 29 0.399385 0.452907 2.00000000 :BAN00030: 30 0.424979 0.461627 2.00000000 :BAN00031: 31 0.452464 0.476504 2.00000000 :BAN00032: 32 0.463315 0.521706 2.00000000 :BAN00033: 33 0.490766 0.548569 2.00000000 :BAN00034: 34 0.491603 0.584316 1.99894751 :BAN00035: 35 0.519699 0.584316 1.99811189 :BAN00036: 36 0.529227 0.598574 1.77755299 :BAN00037: 37 0.549725 0.707379 0.12060147 :BAN00038: 38 0.551127 0.738213 0.10478614 :BAN00039: 39 0.626112 0.788243 0.00000000 :BAN00040: 40 0.626542 0.799950 0.00000000 :BAN00041: 41 0.791007 0.877227 0.00000000 :BAN00042: 42 0.812638 0.878391 0.00000000 :BAN00043: 43 0.856810 0.884292 0.00000000 Energy to separate low and high energystates: 0.16440 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08282 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868806 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3519 6.3773 6.1091 0.0247 2.0968 4.2804 0.0000 1.2467 1.2945 1.0888 2.4792 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1873 6.0594 -3.2729 0.0907 -0.1328 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4005 0.3179 0.4106 6.0184 0.5052 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.686738 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906617 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6882 0.0982 0.0102 0.5636 1.1245 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0270 -0.1475 0.0179 -0.3338 0.0014 -1.4301 0.0004 -1.9286 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.4135 1.6703 0.4119 0.0968 0.4993 0.0097 0.5056 :VZZ002: EFG INSIDE SPHERE 2 = -0.374020 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418840 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6646 0.1814 -0.5469 0.0310 -0.6224 0.0092 -0.6560 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3115 0.3251 0.0161 0.3699 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.300455 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446180 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6648 4.7156 -0.4826 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3481 0.3604 0.3463 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.143617 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.419085566 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2632407923 = 26.1274800254 sum_i Sigma_oo(i)*n(i)/2= 81.6280602191 *n/2= 81.6737344774 :EORB -0.648330670384 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215150262 Ry :2S 001: 2S -59.142655512 Ry :2PP001: 2P* -50.844617734 Ry :2P 001: 2P -49.927214982 Ry :3S 001: 3S -5.807536212 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.523 0.000 0.000 -402.523 :1S 002: 1S -152.080353462 Ry :2S 002: 2S -11.709593426 Ry :2PP002: 2P* -8.114960483 Ry :2P 002: 2P -8.047645452 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507420064 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.562 0.000 0.000 -789.562 :1S 004: 1S -2844.631552302 Ry :2S 004: 2S -451.615740692 Ry :2PP004: 2P* -425.830042979 Ry :2P 004: 2P -395.464692242 Ry :3S 004: 3S -95.620646860 Ry :3PP004: 3P* -84.754684047 Ry :3P 004: 3P -78.836202985 Ry :3DD004: 3D* -59.814353771 Ry :3D 004: 3D -58.548196463 Ry :4S 004: 4S -18.326798252 Ry :4PP004: 4P* -14.330010245 Ry :4P 004: 4P -13.072273931 Ry :4DD004: 4D* -6.523935767 Ry :4D 004: 4D -6.305833373 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.205921 0.000000 14883.131901 14889.337822 :RTO002: 2 12.227006 0.000000 2355.949779 2368.176786 :RTO003: 3 15.205014 0.000000 304.047046 319.252060 :RTO004: 4 321.397001 0.000000 350518.775726 350840.172728 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7190789 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8672809 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056862 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188396 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433763 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7325282 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8648670 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062423 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189932 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436333 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019720 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005146 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001188 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001869 :DIS : CHARGE DISTANCE ( 0.0019720 for atom 1 spin 1) 0.0006981 :BIG check (qbig,qrms,qtot) 0.657D-03 0.725D-03 0.698D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73546 DISTAN 0.0001762 :CHARG: CLM CHARGE TOTAL 6.14368 DISTAN 0.0004995 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.508D+01 :INFO : Number of Memory Steps 8 Skipping 74 :INFO : Reduction 0.9485 Expected 0.0576 Next 0.0370 All 0.9213 :INFO : Bounds 0.529D-01 0.200D+00 0.270D+01 0.529D-01 :DIRM : MEMORY 8/8 RESCALE 5.082 RED 0.948 PRED 0.058 NEXT 0.037 :INFO : DMIXM and Projections 0.529D-01 0.370D-01 :DIRP : |BROYD|= 0.410D-03 |PRATT|= 0.178D-03 ANGLE= 78.1 DEGREES :DIRB : |BROYD|= 0.848D-03 |PRATT|= 0.112D-02 ANGLE= 82.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7324851 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8648951 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062408 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189931 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436284 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556154 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.393 0.000 0.000 50.393 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.404 0.000 0.000 127.404 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.393 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.404 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.393000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.404000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE470:470. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51444E+00 :EFG001: EFG = 1.56260 *10**21 V / m**2 V20 TOT/SRF= 1.35325 -0.07464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78130 0.00000 0.00000 -0.78130 0.00000 0.00000 0.00000 -0.78130 0.00000 0.00000 -0.78130 0.00000 0.00000 0.00000 1.56260 0.00000 0.00000 1.56260 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33844E+00 :EFG002: EFG = -0.46093 *10**21 V / m**2 V20 TOT/SRF= -0.39918 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23046 0.00000 0.00000 0.23046 0.00000 0.00000 0.00000 0.23046 0.00000 0.00000 0.23046 0.00000 0.00000 0.00000 -0.46093 0.00000 0.00000 -0.46093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66658E+00 :EFG003: EFG = 1.22370 *10**21 V / m**2 V20 TOT/SRF= 1.05976 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61185 0.00000 0.00000 -0.61185 0.00000 0.00000 0.00000 -0.61185 0.00000 0.00000 -0.61185 0.00000 0.00000 0.00000 1.22370 0.00000 0.00000 1.22370 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10455E+00 :EFG004: EFG = 1.15303 *10**21 V / m**2 V20 TOT/SRF= 0.99856 0.00535 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57652 0.00000 0.00000 -0.57652 0.00000 0.00000 0.00000 -0.57652 0.00000 0.00000 -0.57652 0.00000 0.00000 0.00000 1.15303 0.00000 0.00000 1.15303 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.967 0.000 0.000 452.967 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.039 0.000 0.000 917.039 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682619E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682619E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806142E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806142E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748562E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748562E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125598E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125598E-02 :DEN : DENSITY INTEGRALS = -15949.621353 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22546 -0.39780 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61722 0.22546 -0.84268 v5,v5c,v5x -1.21227 -0.39780 -0.81447 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35865 1.00390 -0.64525 v5,v5c,v5x 0.35865 1.00390 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3205621 -3.3205621 -3.3154602 -3.3154602 -3.3066032 :EIG00006: -3.3054567 -1.6911473 -1.6737084 -0.7675281 -0.6598974 :EIG00011: -0.5028309 -0.5028309 -0.4781667 -0.4678076 -0.4678076 :EIG00016: -0.3795300 -0.2206145 -0.1128279 0.2688366 0.3080359 :EIG00021: 0.3150281 0.3309127 0.3309127 0.3426446 0.3426446 :EIG00026: 0.3569917 0.3993685 0.4058278 0.4058278 0.4524545 :EIG00031: 0.4524545 0.5158464 0.5485784 0.5800466 0.5838536 :EIG00036: 0.5838536 0.6032992 0.7367592 0.7875245 0.7999579 :EIG00041: 0.7999579 0.8126327 0.8740579 0.8805069 0.8896705 :EIG00046: 0.8896705 0.8991632 0.8991632 0.9010029 0.9025631 :EIG00051: 0.9109950 0.9109950 0.9147325 0.9197771 0.9243581 :EIG00056: 0.9243581 0.9553622 0.9735707 1.0003141 1.0324896 :EIG00061: 1.0560716 1.0890537 1.1239404 1.1239404 1.1249187 :EIG00066: 1.1300722 1.1300722 1.2248897 1.2981732 1.2981732 :EIG00071: 1.3102458 1.3895190 1.4508437 1.4508437 1.4797127 :EIG00076: 1.5032843 1.5181224 1.5732616 1.6777184 1.6777184 :EIG00081: 1.7016511 1.7510492 1.7510492 1.9062076 1.9476940 :EIG00086: 1.9476940 1.9626149 1.9909169 1.9909169 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383315 0.448424 2.00000000 :BAN00029: 29 0.399392 0.452898 2.00000000 :BAN00030: 30 0.424974 0.461638 2.00000000 :BAN00031: 31 0.452455 0.476514 2.00000000 :BAN00032: 32 0.463326 0.521720 2.00000000 :BAN00033: 33 0.490775 0.548578 2.00000000 :BAN00034: 34 0.491614 0.584327 1.99894630 :BAN00035: 35 0.519710 0.584327 1.99810918 :BAN00036: 36 0.529239 0.598584 1.77752203 :BAN00037: 37 0.549731 0.707385 0.12061783 :BAN00038: 38 0.551135 0.738213 0.10480466 :BAN00039: 39 0.626122 0.788248 0.00000000 :BAN00040: 40 0.626552 0.799958 0.00000000 :BAN00041: 41 0.791014 0.877214 0.00000000 :BAN00042: 42 0.812633 0.878378 0.00000000 :BAN00043: 43 0.856803 0.884282 0.00000000 Energy to separate low and high energystates: 0.16440 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08283 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65504 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868722 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3519 6.3773 6.1090 0.0247 2.0968 4.2804 0.0000 1.2467 1.2945 1.0888 2.4791 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1873 6.0594 -3.2728 0.0907 -0.1328 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4005 0.3179 0.4106 6.0183 0.5052 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.689635 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906625 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6882 0.0982 0.0102 0.5636 1.1245 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0270 -0.1475 0.0179 -0.3338 0.0014 -1.4302 0.0004 -1.9286 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.4135 1.6703 0.4119 0.0968 0.4993 0.0097 0.5056 :VZZ002: EFG INSIDE SPHERE 2 = -0.373852 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418853 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6646 0.1814 -0.5469 0.0310 -0.6225 0.0092 -0.6561 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3115 0.3251 0.0161 0.3699 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.300392 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446201 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6649 4.7156 -0.4826 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3482 0.3605 0.3463 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.143928 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.419006484 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2632407923 = 26.1274800254 sum_i Sigma_oo(i)*n(i)/2= 81.6280602191 *n/2= 81.6737344774 :EORB -0.648330670384 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215135319 Ry :2S 001: 2S -59.142644584 Ry :2PP001: 2P* -50.844606237 Ry :2P 001: 2P -49.927203539 Ry :3S 001: 3S -5.807522304 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.574 0.000 0.000 -402.574 :1S 002: 1S -152.080336087 Ry :2S 002: 2S -11.709583960 Ry :2PP002: 2P* -8.114950387 Ry :2P 002: 2P -8.047635385 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507435191 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.588 0.000 0.000 -789.588 :1S 004: 1S -2844.631584151 Ry :2S 004: 2S -451.615768872 Ry :2PP004: 2P* -425.830071933 Ry :2P 004: 2P -395.464720922 Ry :3S 004: 3S -95.620668693 Ry :3PP004: 3P* -84.754706193 Ry :3P 004: 3P -78.836224820 Ry :3DD004: 3D* -59.814376438 Ry :3D 004: 3D -58.548219018 Ry :4S 004: 4S -18.326814374 Ry :4PP004: 4P* -14.330026226 Ry :4P 004: 4P -13.072289675 Ry :4DD004: 4D* -6.523951088 Ry :4D 004: 4D -6.305848615 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.205862 0.000000 14883.131576 14889.337438 :RTO002: 2 12.226976 0.000000 2355.949795 2368.176770 :RTO003: 3 15.205025 0.000000 304.047055 319.252080 :RTO004: 4 321.397301 0.000000 350518.776384 350840.173685 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7191627 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671974 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056945 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188526 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433966 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7324851 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8648951 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062408 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189931 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436284 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018844 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005037 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001085 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001704 :DIS : CHARGE DISTANCE ( 0.0018844 for atom 1 spin 1) 0.0006667 :BIG check (qbig,qrms,qtot) 0.628D-03 0.693D-03 0.667D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73528 DISTAN 0.0001721 :CHARG: CLM CHARGE TOTAL 6.14368 DISTAN 0.0004817 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.507D+01 :INFO : Number of Memory Steps 8 Skipping 75 :INFO : Reduction 0.9707 Expected 0.0370 Next 0.0349 All 0.9647 :INFO : Bounds 0.548D-01 0.200D+00 0.286D+01 0.548D-01 :DIRM : MEMORY 8/8 RESCALE 5.065 RED 0.971 PRED 0.037 NEXT 0.035 :INFO : DMIXM and Projections 0.548D-01 0.349D-01 :DIRP : |BROYD|= 0.985D-04 |PRATT|= 0.180D-03 ANGLE= 72.7 DEGREES :DIRB : |BROYD|= 0.230D-03 |PRATT|= 0.112D-02 ANGLE= 75.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7324689 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8649046 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062393 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189965 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436253 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556135 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.393 0.000 0.000 50.393 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.451 0.000 0.000 127.451 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.393 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.451 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.393000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.451000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE471:471. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51444E+00 :EFG001: EFG = 1.56112 *10**21 V / m**2 V20 TOT/SRF= 1.35197 -0.07464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78056 0.00000 0.00000 -0.78056 0.00000 0.00000 0.00000 -0.78056 0.00000 0.00000 -0.78056 0.00000 0.00000 0.00000 1.56112 0.00000 0.00000 1.56112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33844E+00 :EFG002: EFG = -0.46113 *10**21 V / m**2 V20 TOT/SRF= -0.39935 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23056 0.00000 0.00000 0.23056 0.00000 0.00000 0.00000 0.23056 0.00000 0.00000 0.23056 0.00000 0.00000 0.00000 -0.46113 0.00000 0.00000 -0.46113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66658E+00 :EFG003: EFG = 1.22378 *10**21 V / m**2 V20 TOT/SRF= 1.05983 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61189 0.00000 0.00000 -0.61189 0.00000 0.00000 0.00000 -0.61189 0.00000 0.00000 -0.61189 0.00000 0.00000 0.00000 1.22378 0.00000 0.00000 1.22378 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10455E+00 :EFG004: EFG = 1.15329 *10**21 V / m**2 V20 TOT/SRF= 0.99877 0.00535 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57664 0.00000 0.00000 -0.57664 0.00000 0.00000 0.00000 -0.57664 0.00000 0.00000 -0.57664 0.00000 0.00000 0.00000 1.15329 0.00000 0.00000 1.15329 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.956 0.000 0.000 452.956 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.001 0.000 0.000 917.001 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682688E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682688E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806146E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806146E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748554E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748554E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125595E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125595E-02 :DEN : DENSITY INTEGRALS = -15949.620967 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22546 -0.39780 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61722 0.22546 -0.84268 v5,v5c,v5x -1.21227 -0.39780 -0.81447 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35865 1.00389 -0.64525 v5,v5c,v5x 0.35865 1.00389 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3205568 -3.3205568 -3.3154548 -3.3154548 -3.3065979 :EIG00006: -3.3054514 -1.6911505 -1.6737117 -0.7675276 -0.6598953 :EIG00011: -0.5028335 -0.5028335 -0.4781694 -0.4678104 -0.4678104 :EIG00016: -0.3795312 -0.2206138 -0.1128272 0.2688378 0.3080374 :EIG00021: 0.3150290 0.3309135 0.3309135 0.3426473 0.3426473 :EIG00026: 0.3569933 0.3993726 0.4058297 0.4058297 0.4524562 :EIG00031: 0.4524562 0.5158503 0.5485833 0.5800494 0.5838573 :EIG00036: 0.5838573 0.6033041 0.7367592 0.7875240 0.7999599 :EIG00041: 0.7999599 0.8126305 0.8740600 0.8805028 0.8896662 :EIG00046: 0.8896662 0.8991590 0.8991590 0.9009986 0.9025598 :EIG00051: 0.9109906 0.9109906 0.9147314 0.9197733 0.9243537 :EIG00056: 0.9243537 0.9553603 0.9735677 1.0003125 1.0324877 :EIG00061: 1.0560694 1.0890540 1.1239399 1.1239399 1.1249187 :EIG00066: 1.1300711 1.1300711 1.2248896 1.2981729 1.2981729 :EIG00071: 1.3102458 1.3895184 1.4508432 1.4508432 1.4797135 :EIG00076: 1.5032842 1.5181227 1.5732601 1.6777185 1.6777185 :EIG00081: 1.7016513 1.7510491 1.7510491 1.9062077 1.9476941 :EIG00086: 1.9476941 1.9626145 1.9909163 1.9909163 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383318 0.448426 2.00000000 :BAN00029: 29 0.399396 0.452900 2.00000000 :BAN00030: 30 0.424975 0.461641 2.00000000 :BAN00031: 31 0.452456 0.476518 2.00000000 :BAN00032: 32 0.463329 0.521724 2.00000000 :BAN00033: 33 0.490777 0.548583 2.00000000 :BAN00034: 34 0.491619 0.584331 1.99894521 :BAN00035: 35 0.519715 0.584331 1.99810692 :BAN00036: 36 0.529243 0.598586 1.77752124 :BAN00037: 37 0.549734 0.707387 0.12061946 :BAN00038: 38 0.551138 0.738214 0.10480718 :BAN00039: 39 0.626126 0.788249 0.00000000 :BAN00040: 40 0.626557 0.799960 0.00000000 :BAN00041: 41 0.791015 0.877210 0.00000000 :BAN00042: 42 0.812630 0.878374 0.00000000 :BAN00043: 43 0.856800 0.884279 0.00000000 Energy to separate low and high energystates: 0.16440 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08284 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65505 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868688 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3519 6.3773 6.1090 0.0247 2.0968 4.2804 0.0000 1.2467 1.2945 1.0888 2.4791 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1873 6.0594 -3.2728 0.0907 -0.1328 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4005 0.3179 0.4106 6.0183 0.5052 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.689801 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906633 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6882 0.0982 0.0102 0.5636 1.1245 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0270 -0.1475 0.0179 -0.3338 0.0014 -1.4302 0.0004 -1.9286 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.4135 1.6703 0.4119 0.0968 0.4993 0.0097 0.5056 :VZZ002: EFG INSIDE SPHERE 2 = -0.373869 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418843 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6646 0.1814 -0.5469 0.0310 -0.6225 0.0092 -0.6561 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3115 0.3251 0.0161 0.3699 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.300395 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446213 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6649 4.7156 -0.4826 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3482 0.3605 0.3463 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.143939 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.418893099 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2632407923 = 26.1274800254 sum_i Sigma_oo(i)*n(i)/2= 81.6280602191 *n/2= 81.6737344774 :EORB -0.648330670384 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215132341 Ry :2S 001: 2S -59.142640594 Ry :2PP001: 2P* -50.844602349 Ry :2P 001: 2P -49.927199643 Ry :3S 001: 3S -5.807516888 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.565 0.000 0.000 -402.565 :1S 002: 1S -152.080335336 Ry :2S 002: 2S -11.709583659 Ry :2PP002: 2P* -8.114950050 Ry :2P 002: 2P -8.047635049 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507429427 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.549 0.000 0.000 -789.549 :1S 004: 1S -2844.631592488 Ry :2S 004: 2S -451.615776825 Ry :2PP004: 2P* -425.830079966 Ry :2P 004: 2P -395.464728926 Ry :3S 004: 3S -95.620675861 Ry :3PP004: 3P* -84.754713402 Ry :3P 004: 3P -78.836231980 Ry :3DD004: 3D* -59.814383718 Ry :3D 004: 3D -58.548226282 Ry :4S 004: 4S -18.326820129 Ry :4PP004: 4P* -14.330031915 Ry :4P 004: 4P -13.072295273 Ry :4DD004: 4D* -6.523956495 Ry :4D 004: 4D -6.305853991 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.205845 0.000000 14883.131529 14889.337373 :RTO002: 2 12.226977 0.000000 2355.949806 2368.176783 :RTO003: 3 15.205008 0.000000 304.047052 319.252060 :RTO004: 4 321.397499 0.000000 350518.776502 350840.174001 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7192117 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671626 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057023 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188432 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434085 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7324689 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8649046 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062393 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189965 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436253 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018486 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004948 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001201 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001604 :DIS : CHARGE DISTANCE ( 0.0018486 for atom 1 spin 1) 0.0006560 :BIG check (qbig,qrms,qtot) 0.616D-03 0.680D-03 0.656D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73524 DISTAN 0.0001697 :CHARG: CLM CHARGE TOTAL 6.14368 DISTAN 0.0004736 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.505D+01 :INFO : Number of Memory Steps 8 Skipping 76 :INFO : Reduction 0.9846 Expected 0.0349 Next 0.0350 All 0.9832 :INFO : Bounds 0.558D-01 0.200D+00 0.286D+01 0.558D-01 :DIRM : MEMORY 8/8 RESCALE 5.048 RED 0.985 PRED 0.035 NEXT 0.035 :INFO : DMIXM and Projections 0.558D-01 0.350D-01 :DIRP : |BROYD|= 0.237D-04 |PRATT|= 0.179D-03 ANGLE= 52.7 DEGREES :DIRB : |BROYD|= 0.649D-04 |PRATT|= 0.112D-02 ANGLE= 58.9 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7324640 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8649073 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062392 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189972 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436243 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556128 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.391 0.000 0.000 50.391 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.452 0.000 0.000 127.452 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.391 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.452 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.391000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.452000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE472:472. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51444E+00 :EFG001: EFG = 1.56112 *10**21 V / m**2 V20 TOT/SRF= 1.35197 -0.07464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78056 0.00000 0.00000 -0.78056 0.00000 0.00000 0.00000 -0.78056 0.00000 0.00000 -0.78056 0.00000 0.00000 0.00000 1.56112 0.00000 0.00000 1.56112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33844E+00 :EFG002: EFG = -0.46115 *10**21 V / m**2 V20 TOT/SRF= -0.39936 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23057 0.00000 0.00000 0.23057 0.00000 0.00000 0.00000 0.23057 0.00000 0.00000 0.23057 0.00000 0.00000 0.00000 -0.46115 0.00000 0.00000 -0.46115 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66658E+00 :EFG003: EFG = 1.22379 *10**21 V / m**2 V20 TOT/SRF= 1.05983 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61189 0.00000 0.00000 -0.61189 0.00000 0.00000 0.00000 -0.61189 0.00000 0.00000 -0.61189 0.00000 0.00000 0.00000 1.22379 0.00000 0.00000 1.22379 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10454E+00 :EFG004: EFG = 1.15327 *10**21 V / m**2 V20 TOT/SRF= 0.99876 0.00535 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57663 0.00000 0.00000 -0.57663 0.00000 0.00000 0.00000 -0.57663 0.00000 0.00000 -0.57663 0.00000 0.00000 0.00000 1.15327 0.00000 0.00000 1.15327 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.942 0.000 0.000 452.942 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.996 0.000 0.000 916.996 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682736E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682736E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806159E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806159E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748552E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748552E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125595E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125595E-02 :DEN : DENSITY INTEGRALS = -15949.621023 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22546 -0.39780 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61722 0.22546 -0.84268 v5,v5c,v5x -1.21227 -0.39780 -0.81447 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35865 1.00389 -0.64525 v5,v5c,v5x 0.35865 1.00389 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3205538 -3.3205538 -3.3154518 -3.3154518 -3.3065951 :EIG00006: -3.3054486 -1.6911513 -1.6737125 -0.7675273 -0.6598946 :EIG00011: -0.5028341 -0.5028341 -0.4781702 -0.4678111 -0.4678111 :EIG00016: -0.3795314 -0.2206134 -0.1128267 0.2688384 0.3080381 :EIG00021: 0.3150295 0.3309138 0.3309138 0.3426487 0.3426487 :EIG00026: 0.3569941 0.3993749 0.4058307 0.4058307 0.4524569 :EIG00031: 0.4524569 0.5158522 0.5485860 0.5800508 0.5838593 :EIG00036: 0.5838593 0.6033069 0.7367593 0.7875242 0.7999611 :EIG00041: 0.7999611 0.8126300 0.8740615 0.8805018 0.8896652 :EIG00046: 0.8896652 0.8991580 0.8991580 0.9009975 0.9025589 :EIG00051: 0.9109895 0.9109895 0.9147313 0.9197724 0.9243527 :EIG00056: 0.9243527 0.9553598 0.9735672 1.0003121 1.0324873 :EIG00061: 1.0560689 1.0890543 1.1239400 1.1239400 1.1249188 :EIG00066: 1.1300710 1.1300710 1.2248898 1.2981729 1.2981729 :EIG00071: 1.3102461 1.3895184 1.4508433 1.4508433 1.4797142 :EIG00076: 1.5032844 1.5181229 1.5732597 1.6777188 1.6777188 :EIG00081: 1.7016517 1.7510492 1.7510492 1.9062078 1.9476942 :EIG00086: 1.9476942 1.9626145 1.9909164 1.9909164 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383319 0.448426 2.00000000 :BAN00029: 29 0.399399 0.452900 2.00000000 :BAN00030: 30 0.424976 0.461643 2.00000000 :BAN00031: 31 0.452457 0.476521 2.00000000 :BAN00032: 32 0.463331 0.521726 2.00000000 :BAN00033: 33 0.490779 0.548586 2.00000000 :BAN00034: 34 0.491621 0.584333 1.99894451 :BAN00035: 35 0.519717 0.584333 1.99810546 :BAN00036: 36 0.529245 0.598587 1.77752264 :BAN00037: 37 0.549735 0.707388 0.12061954 :BAN00038: 38 0.551139 0.738214 0.10480785 :BAN00039: 39 0.626129 0.788250 0.00000000 :BAN00040: 40 0.626559 0.799961 0.00000000 :BAN00041: 41 0.791016 0.877209 0.00000000 :BAN00042: 42 0.812630 0.878373 0.00000000 :BAN00043: 43 0.856800 0.884278 0.00000000 Energy to separate low and high energystates: 0.16441 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08284 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65505 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868670 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3519 6.3773 6.1090 0.0247 2.0968 4.2804 0.0000 1.2467 1.2945 1.0888 2.4791 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1873 6.0594 -3.2728 0.0907 -0.1328 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4005 0.3179 0.4106 6.0183 0.5052 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.689809 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906637 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6882 0.0982 0.0102 0.5636 1.1246 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0270 -0.1475 0.0179 -0.3338 0.0014 -1.4302 0.0004 -1.9286 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.4135 1.6703 0.4119 0.0968 0.4993 0.0097 0.5056 :VZZ002: EFG INSIDE SPHERE 2 = -0.373903 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418841 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6646 0.1814 -0.5469 0.0310 -0.6225 0.0092 -0.6561 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3115 0.3251 0.0161 0.3699 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.300398 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446217 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6649 4.7156 -0.4826 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3482 0.3605 0.3463 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.143916 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.418819894 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2632407923 = 26.1274800254 sum_i Sigma_oo(i)*n(i)/2= 81.6280602191 *n/2= 81.6737344774 :EORB -0.648330670384 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215130258 Ry :2S 001: 2S -59.142637475 Ry :2PP001: 2P* -50.844599341 Ry :2P 001: 2P -49.927196625 Ry :3S 001: 3S -5.807513857 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.552 0.000 0.000 -402.552 :1S 002: 1S -152.080335503 Ry :2S 002: 2S -11.709583475 Ry :2PP002: 2P* -8.114949892 Ry :2P 002: 2P -8.047634890 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507427279 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.544 0.000 0.000 -789.544 :1S 004: 1S -2844.631592668 Ry :2S 004: 2S -451.615777362 Ry :2PP004: 2P* -425.830080427 Ry :2P 004: 2P -395.464729414 Ry :3S 004: 3S -95.620676982 Ry :3PP004: 3P* -84.754714496 Ry :3P 004: 3P -78.836233098 Ry :3DD004: 3D* -59.814384767 Ry :3D 004: 3D -58.548227340 Ry :4S 004: 4S -18.326821432 Ry :4PP004: 4P* -14.330033206 Ry :4P 004: 4P -13.072296556 Ry :4DD004: 4D* -6.523957745 Ry :4D 004: 4D -6.305855237 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.205840 0.000000 14883.131525 14889.337365 :RTO002: 2 12.226977 0.000000 2355.949808 2368.176786 :RTO003: 3 15.205003 0.000000 304.047050 319.252053 :RTO004: 4 321.397557 0.000000 350518.776436 350840.173994 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7192355 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671451 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057065 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188406 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434125 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7324640 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8649073 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062392 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189972 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436243 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018308 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004907 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001233 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001568 :DIS : CHARGE DISTANCE ( 0.0018308 for atom 1 spin 1) 0.0006504 :BIG check (qbig,qrms,qtot) 0.610D-03 0.674D-03 0.650D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73525 DISTAN 0.0001684 :CHARG: CLM CHARGE TOTAL 6.14368 DISTAN 0.0004690 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.503D+01 :INFO : Number of Memory Steps 8 Skipping 77 :INFO : Reduction 0.9914 Expected 0.0350 Next 0.0302 All 0.9905 :INFO : Bounds 0.563D-01 0.200D+00 0.331D+01 0.563D-01 :DIRM : MEMORY 8/8 RESCALE 5.031 RED 0.991 PRED 0.035 NEXT 0.030 :INFO : DMIXM and Projections 0.563D-01 0.302D-01 :DIRP : |BROYD|= 0.192D-03 |PRATT|= 0.179D-03 ANGLE= 49.6 DEGREES :DIRB : |BROYD|= 0.493D-03 |PRATT|= 0.112D-02 ANGLE= 59.1 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7324534 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8649287 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062348 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189928 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436171 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556124 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.390 0.000 0.000 50.390 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.452 0.000 0.000 127.452 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.390 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.452 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.390000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.452000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE473:473. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51445E+00 :EFG001: EFG = 1.56319 *10**21 V / m**2 V20 TOT/SRF= 1.35376 -0.07463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78159 0.00000 0.00000 -0.78159 0.00000 0.00000 0.00000 -0.78159 0.00000 0.00000 -0.78159 0.00000 0.00000 0.00000 1.56319 0.00000 0.00000 1.56319 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33845E+00 :EFG002: EFG = -0.46127 *10**21 V / m**2 V20 TOT/SRF= -0.39947 -0.05018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23064 0.00000 0.00000 0.23064 0.00000 0.00000 0.00000 0.23064 0.00000 0.00000 0.23064 0.00000 0.00000 0.00000 -0.46127 0.00000 0.00000 -0.46127 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66658E+00 :EFG003: EFG = 1.22385 *10**21 V / m**2 V20 TOT/SRF= 1.05989 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61193 0.00000 0.00000 -0.61193 0.00000 0.00000 0.00000 -0.61193 0.00000 0.00000 -0.61193 0.00000 0.00000 0.00000 1.22385 0.00000 0.00000 1.22385 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10454E+00 :EFG004: EFG = 1.15256 *10**21 V / m**2 V20 TOT/SRF= 0.99814 0.00536 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57628 0.00000 0.00000 -0.57628 0.00000 0.00000 0.00000 -0.57628 0.00000 0.00000 -0.57628 0.00000 0.00000 0.00000 1.15256 0.00000 0.00000 1.15256 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.819 0.000 0.000 452.819 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.168 0.000 0.000 917.168 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683038E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683038E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806367E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806367E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748532E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748532E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125587E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125587E-02 :DEN : DENSITY INTEGRALS = -15949.621069 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22545 -0.39778 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61723 0.22545 -0.84268 v5,v5c,v5x -1.21225 -0.39778 -0.81447 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35865 1.00390 -0.64525 v5,v5c,v5x 0.35865 1.00390 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3205274 -3.3205274 -3.3154254 -3.3154254 -3.3065736 :EIG00006: -3.3054271 -1.6911592 -1.6737205 -0.7675350 -0.6599027 :EIG00011: -0.5028411 -0.5028411 -0.4781775 -0.4678180 -0.4678180 :EIG00016: -0.3795377 -0.2206069 -0.1128199 0.2688401 0.3080457 :EIG00021: 0.3150225 0.3309079 0.3309079 0.3426622 0.3426622 :EIG00026: 0.3569980 0.3993971 0.4058410 0.4058410 0.4524503 :EIG00031: 0.4524503 0.5158690 0.5486110 0.5800627 0.5838771 :EIG00036: 0.5838771 0.6033324 0.7367595 0.7875257 0.7999720 :EIG00041: 0.7999720 0.8126256 0.8740759 0.8804913 0.8896557 :EIG00046: 0.8896557 0.8991486 0.8991486 0.9009878 0.9025511 :EIG00051: 0.9109795 0.9109795 0.9147313 0.9197626 0.9243430 :EIG00056: 0.9243430 0.9553548 0.9735616 1.0003072 1.0324831 :EIG00061: 1.0560632 1.0890567 1.1239404 1.1239404 1.1249164 :EIG00066: 1.1300687 1.1300687 1.2248896 1.2981717 1.2981717 :EIG00071: 1.3102450 1.3895190 1.4508442 1.4508442 1.4797235 :EIG00076: 1.5032895 1.5181258 1.5732562 1.6777223 1.6777223 :EIG00081: 1.7016564 1.7510475 1.7510475 1.9062102 1.9476949 :EIG00086: 1.9476949 1.9626151 1.9909181 1.9909181 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383330 0.448423 2.00000000 :BAN00029: 29 0.399421 0.452894 2.00000000 :BAN00030: 30 0.424973 0.461660 2.00000000 :BAN00031: 31 0.452450 0.476541 2.00000000 :BAN00032: 32 0.463348 0.521743 2.00000000 :BAN00033: 33 0.490791 0.548611 2.00000000 :BAN00034: 34 0.491641 0.584350 1.99893801 :BAN00035: 35 0.519739 0.584350 1.99809192 :BAN00036: 36 0.529262 0.598597 1.77754413 :BAN00037: 37 0.549750 0.707398 0.12061610 :BAN00038: 38 0.551154 0.738216 0.10480984 :BAN00039: 39 0.626151 0.788257 0.00000000 :BAN00040: 40 0.626581 0.799972 0.00000000 :BAN00041: 41 0.791026 0.877199 0.00000000 :BAN00042: 42 0.812626 0.878363 0.00000000 :BAN00043: 43 0.856795 0.884271 0.00000000 Energy to separate low and high energystates: 0.16442 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08285 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868529 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3519 6.3773 6.1088 0.0247 2.0968 4.2804 0.0000 1.2467 1.2944 1.0887 2.4790 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1873 6.0594 -3.2728 0.0907 -0.1328 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4005 0.3179 0.4106 6.0181 0.5053 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.689198 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906669 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6882 0.0982 0.0102 0.5636 1.1246 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0270 -0.1475 0.0179 -0.3338 0.0014 -1.4302 0.0004 -1.9287 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.4135 1.6703 0.4119 0.0968 0.4993 0.0097 0.5056 :VZZ002: EFG INSIDE SPHERE 2 = -0.374237 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418854 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6646 0.1814 -0.5469 0.0310 -0.6225 0.0092 -0.6561 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3115 0.3251 0.0161 0.3699 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.300356 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446238 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6649 4.7156 -0.4826 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3481 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.143674 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.418364424 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2632407923 = 26.1274800254 sum_i Sigma_oo(i)*n(i)/2= 81.6280602191 *n/2= 81.6737344774 :EORB -0.648330670384 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215119680 Ry :2S 001: 2S -59.142616059 Ry :2PP001: 2P* -50.844579205 Ry :2P 001: 2P -49.927176375 Ry :3S 001: 3S -5.807488563 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.443 0.000 0.000 -402.443 :1S 002: 1S -152.080336834 Ry :2S 002: 2S -11.709581000 Ry :2PP002: 2P* -8.114947710 Ry :2P 002: 2P -8.047632694 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507436264 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.690 0.000 0.000 -789.690 :1S 004: 1S -2844.631593671 Ry :2S 004: 2S -451.615781835 Ry :2PP004: 2P* -425.830084149 Ry :2P 004: 2P -395.464733400 Ry :3S 004: 3S -95.620687186 Ry :3PP004: 3P* -84.754724436 Ry :3P 004: 3P -78.836243271 Ry :3DD004: 3D* -59.814394256 Ry :3D 004: 3D -58.548236921 Ry :4S 004: 4S -18.326833622 Ry :4PP004: 4P* -14.330045295 Ry :4P 004: 4P -13.072308574 Ry :4DD004: 4D* -6.523969478 Ry :4D 004: 4D -6.305866938 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.205795 0.000000 14883.131665 14889.337460 :RTO002: 2 12.226981 0.000000 2355.949824 2368.176805 :RTO003: 3 15.205015 0.000000 304.047048 319.252063 :RTO004: 4 321.397903 0.000000 350518.775812 350840.173715 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7193836 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670035 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057385 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188544 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434343 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7324534 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8649287 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062348 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189928 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436171 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016938 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004569 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001086 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001377 :DIS : CHARGE DISTANCE ( 0.0016938 for atom 1 spin 1) 0.0005993 :BIG check (qbig,qrms,qtot) 0.565D-03 0.623D-03 0.599D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73531 DISTAN 0.0001569 :CHARG: CLM CHARGE TOTAL 6.14368 DISTAN 0.0004339 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.501D+01 :INFO : Number of Memory Steps 8 Skipping 78 :INFO : Reduction 0.9285 Expected 0.0302 Next 0.0321 All 0.9253 :INFO : Bounds 0.609D-01 0.200D+00 0.312D+01 0.609D-01 :DIRM : MEMORY 8/8 RESCALE 5.012 RED 0.928 PRED 0.030 NEXT 0.032 :INFO : DMIXM and Projections 0.609D-01 0.321D-01 :DIRP : |BROYD|= 0.845D-04 |PRATT|= 0.180D-03 ANGLE= 47.1 DEGREES :DIRB : |BROYD|= 0.226D-03 |PRATT|= 0.112D-02 ANGLE= 59.8 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7324465 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8649388 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062323 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189908 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436149 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556097 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.376 0.000 0.000 50.376 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.478 0.000 0.000 127.478 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.376 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.478 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.376000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.478000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE474:474. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51446E+00 :EFG001: EFG = 1.56404 *10**21 V / m**2 V20 TOT/SRF= 1.35450 -0.07462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78202 0.00000 0.00000 -0.78202 0.00000 0.00000 0.00000 -0.78202 0.00000 0.00000 -0.78202 0.00000 0.00000 0.00000 1.56404 0.00000 0.00000 1.56404 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33845E+00 :EFG002: EFG = -0.46137 *10**21 V / m**2 V20 TOT/SRF= -0.39956 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23069 0.00000 0.00000 0.23069 0.00000 0.00000 0.00000 0.23069 0.00000 0.00000 0.23069 0.00000 0.00000 0.00000 -0.46137 0.00000 0.00000 -0.46137 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66657E+00 :EFG003: EFG = 1.22388 *10**21 V / m**2 V20 TOT/SRF= 1.05991 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61194 0.00000 0.00000 -0.61194 0.00000 0.00000 0.00000 -0.61194 0.00000 0.00000 -0.61194 0.00000 0.00000 0.00000 1.22388 0.00000 0.00000 1.22388 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10454E+00 :EFG004: EFG = 1.15223 *10**21 V / m**2 V20 TOT/SRF= 0.99786 0.00536 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57612 0.00000 0.00000 -0.57612 0.00000 0.00000 0.00000 -0.57612 0.00000 0.00000 -0.57612 0.00000 0.00000 0.00000 1.15223 0.00000 0.00000 1.15223 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.755 0.000 0.000 452.755 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.219 0.000 0.000 917.219 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683180E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683180E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806457E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806457E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748522E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748522E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125581E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125581E-02 :DEN : DENSITY INTEGRALS = -15949.621188 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22545 -0.39778 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61723 0.22545 -0.84268 v5,v5c,v5x -1.21224 -0.39778 -0.81446 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35865 1.00390 -0.64525 v5,v5c,v5x 0.35865 1.00390 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3205156 -3.3205156 -3.3154136 -3.3154136 -3.3065638 :EIG00006: -3.3054172 -1.6911623 -1.6737236 -0.7675382 -0.6599062 :EIG00011: -0.5028439 -0.5028439 -0.4781804 -0.4678207 -0.4678207 :EIG00016: -0.3795401 -0.2206040 -0.1128171 0.2688409 0.3080490 :EIG00021: 0.3150195 0.3309054 0.3309054 0.3426682 0.3426682 :EIG00026: 0.3569998 0.3994071 0.4058456 0.4058456 0.4524476 :EIG00031: 0.4524476 0.5158766 0.5486222 0.5800680 0.5838852 :EIG00036: 0.5838852 0.6033439 0.7367595 0.7875264 0.7999767 :EIG00041: 0.7999767 0.8126239 0.8740825 0.8804874 0.8896521 :EIG00046: 0.8896521 0.8991451 0.8991451 0.9009842 0.9025482 :EIG00051: 0.9109758 0.9109758 0.9147315 0.9197590 0.9243394 :EIG00056: 0.9243394 0.9553527 0.9735598 1.0003053 1.0324815 :EIG00061: 1.0560608 1.0890579 1.1239407 1.1239407 1.1249152 :EIG00066: 1.1300679 1.1300679 1.2248897 1.2981712 1.2981712 :EIG00071: 1.3102446 1.3895194 1.4508447 1.4508447 1.4797275 :EIG00076: 1.5032915 1.5181269 1.5732547 1.6777239 1.6777239 :EIG00081: 1.7016588 1.7510468 1.7510468 1.9062112 1.9476951 :EIG00086: 1.9476951 1.9626154 1.9909190 1.9909190 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383336 0.448421 2.00000000 :BAN00029: 29 0.399431 0.452892 2.00000000 :BAN00030: 30 0.424972 0.461668 2.00000000 :BAN00031: 31 0.452448 0.476551 2.00000000 :BAN00032: 32 0.463355 0.521751 2.00000000 :BAN00033: 33 0.490796 0.548622 2.00000000 :BAN00034: 34 0.491649 0.584358 1.99893486 :BAN00035: 35 0.519748 0.584358 1.99808534 :BAN00036: 36 0.529270 0.598602 1.77755444 :BAN00037: 37 0.549756 0.707402 0.12061457 :BAN00038: 38 0.551161 0.738217 0.10481079 :BAN00039: 39 0.626161 0.788260 0.00000000 :BAN00040: 40 0.626591 0.799977 0.00000000 :BAN00041: 41 0.791030 0.877196 0.00000000 :BAN00042: 42 0.812624 0.878360 0.00000000 :BAN00043: 43 0.856793 0.884268 0.00000000 Energy to separate low and high energystates: 0.16442 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08286 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868463 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3519 6.3773 6.1088 0.0247 2.0968 4.2804 0.0000 1.2467 1.2944 1.0887 2.4790 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1873 6.0594 -3.2728 0.0907 -0.1328 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4005 0.3179 0.4106 6.0181 0.5053 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.688997 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906685 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6882 0.0982 0.0102 0.5636 1.1246 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0270 -0.1475 0.0179 -0.3338 0.0014 -1.4302 0.0004 -1.9287 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.4135 1.6703 0.4119 0.0968 0.4993 0.0097 0.5056 :VZZ002: EFG INSIDE SPHERE 2 = -0.374383 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418861 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6646 0.1814 -0.5469 0.0310 -0.6225 0.0092 -0.6561 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3115 0.3251 0.0161 0.3699 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.300341 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446247 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6649 4.7156 -0.4826 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3482 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.143549 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.418151459 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2632407923 = 26.1274800254 sum_i Sigma_oo(i)*n(i)/2= 81.6280602191 *n/2= 81.6737344774 :EORB -0.648330670384 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215115164 Ry :2S 001: 2S -59.142606832 Ry :2PP001: 2P* -50.844570544 Ry :2P 001: 2P -49.927167664 Ry :3S 001: 3S -5.807477182 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.388 0.000 0.000 -402.388 :1S 002: 1S -152.080337768 Ry :2S 002: 2S -11.709580404 Ry :2PP002: 2P* -8.114947231 Ry :2P 002: 2P -8.047632209 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507440261 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.733 0.000 0.000 -789.733 :1S 004: 1S -2844.631593323 Ry :2S 004: 2S -451.615782839 Ry :2PP004: 2P* -425.830084861 Ry :2P 004: 2P -395.464734215 Ry :3S 004: 3S -95.620690460 Ry :3PP004: 3P* -84.754727603 Ry :3P 004: 3P -78.836246533 Ry :3DD004: 3D* -59.814397243 Ry :3D 004: 3D -58.548239945 Ry :4S 004: 4S -18.326837877 Ry :4PP004: 4P* -14.330049523 Ry :4P 004: 4P -13.072312791 Ry :4DD004: 4D* -6.523973621 Ry :4D 004: 4D -6.305871074 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.205772 0.000000 14883.131728 14889.337500 :RTO002: 2 12.226985 0.000000 2355.949831 2368.176816 :RTO003: 3 15.205021 0.000000 304.047047 319.252068 :RTO004: 4 321.398021 0.000000 350518.775547 350840.173568 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7194524 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669381 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057543 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188608 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434431 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7324465 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8649388 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062323 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189908 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436149 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016312 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004401 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001018 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001304 :DIS : CHARGE DISTANCE ( 0.0016312 for atom 1 spin 1) 0.0005759 :BIG check (qbig,qrms,qtot) 0.544D-03 0.600D-03 0.576D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73533 DISTAN 0.0001514 :CHARG: CLM CHARGE TOTAL 6.14368 DISTAN 0.0004179 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.499D+01 :INFO : Number of Memory Steps 8 Skipping 79 :INFO : Reduction 0.9641 Expected 0.0321 Next 0.0289 All 0.9631 :INFO : Bounds 0.632D-01 0.200D+00 0.346D+01 0.632D-01 :DIRM : MEMORY 8/8 RESCALE 4.990 RED 0.964 PRED 0.032 NEXT 0.029 :INFO : DMIXM and Projections 0.632D-01 0.289D-01 :DIRP : |BROYD|= 0.168D-03 |PRATT|= 0.179D-03 ANGLE= 37.5 DEGREES :DIRB : |BROYD|= 0.506D-03 |PRATT|= 0.112D-02 ANGLE= 60.2 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7324099 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8649626 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062262 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189883 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436179 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556084 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.367 0.000 0.000 50.367 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.486 0.000 0.000 127.486 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.367 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.486 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.367000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.486000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE475:475. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51447E+00 :EFG001: EFG = 1.56455 *10**21 V / m**2 V20 TOT/SRF= 1.35494 -0.07460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78227 0.00000 0.00000 -0.78227 0.00000 0.00000 0.00000 -0.78227 0.00000 0.00000 -0.78227 0.00000 0.00000 0.00000 1.56455 0.00000 0.00000 1.56455 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33845E+00 :EFG002: EFG = -0.46185 *10**21 V / m**2 V20 TOT/SRF= -0.39997 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23092 0.00000 0.00000 0.23092 0.00000 0.00000 0.00000 0.23092 0.00000 0.00000 0.23092 0.00000 0.00000 0.00000 -0.46185 0.00000 0.00000 -0.46185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66657E+00 :EFG003: EFG = 1.22387 *10**21 V / m**2 V20 TOT/SRF= 1.05990 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61193 0.00000 0.00000 -0.61193 0.00000 0.00000 0.00000 -0.61193 0.00000 0.00000 -0.61193 0.00000 0.00000 0.00000 1.22387 0.00000 0.00000 1.22387 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10453E+00 :EFG004: EFG = 1.15170 *10**21 V / m**2 V20 TOT/SRF= 0.99740 0.00535 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57585 0.00000 0.00000 -0.57585 0.00000 0.00000 0.00000 -0.57585 0.00000 0.00000 -0.57585 0.00000 0.00000 0.00000 1.15170 0.00000 0.00000 1.15170 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.568 0.000 0.000 452.568 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.141 0.000 0.000 917.141 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683557E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683557E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806586E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806586E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748493E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748493E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125551E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125551E-02 :DEN : DENSITY INTEGRALS = -15949.622426 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22545 -0.39775 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61723 0.22545 -0.84268 v5,v5c,v5x -1.21222 -0.39775 -0.81446 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35865 1.00390 -0.64525 v5,v5c,v5x 0.35865 1.00390 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3204905 -3.3204905 -3.3153883 -3.3153883 -3.3065394 :EIG00006: -3.3053929 -1.6911649 -1.6737261 -0.7675427 -0.6599115 :EIG00011: -0.5028471 -0.5028471 -0.4781828 -0.4678239 -0.4678239 :EIG00016: -0.3795422 -0.2205975 -0.1128124 0.2688432 0.3080558 :EIG00021: 0.3150144 0.3309018 0.3309018 0.3426809 0.3426809 :EIG00026: 0.3570044 0.3994285 0.4058551 0.4058551 0.4524440 :EIG00031: 0.4524440 0.5158937 0.5486461 0.5800795 0.5839034 :EIG00036: 0.5839034 0.6033678 0.7367595 0.7875290 0.7999861 :EIG00041: 0.7999861 0.8126221 0.8740971 0.8804858 0.8896505 :EIG00046: 0.8896505 0.8991437 0.8991437 0.9009825 0.9025470 :EIG00051: 0.9109749 0.9109749 0.9147335 0.9197575 0.9243383 :EIG00056: 0.9243383 0.9553491 0.9735616 1.0003029 1.0324817 :EIG00061: 1.0560574 1.0890614 1.1239418 1.1239418 1.1249130 :EIG00066: 1.1300681 1.1300681 1.2248908 1.2981707 1.2981707 :EIG00071: 1.3102443 1.3895208 1.4508463 1.4508463 1.4797348 :EIG00076: 1.5032943 1.5181288 1.5732523 1.6777281 1.6777281 :EIG00081: 1.7016651 1.7510457 1.7510457 1.9062128 1.9476951 :EIG00086: 1.9476951 1.9626169 1.9909211 1.9909211 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383346 0.448420 2.00000000 :BAN00029: 29 0.399452 0.452888 2.00000000 :BAN00030: 30 0.424971 0.461684 2.00000000 :BAN00031: 31 0.452444 0.476572 2.00000000 :BAN00032: 32 0.463372 0.521769 2.00000000 :BAN00033: 33 0.490807 0.548646 2.00000000 :BAN00034: 34 0.491670 0.584376 1.99892698 :BAN00035: 35 0.519769 0.584376 1.99806879 :BAN00036: 36 0.529287 0.598611 1.77757429 :BAN00037: 37 0.549769 0.707411 0.12061404 :BAN00038: 38 0.551175 0.738218 0.10481591 :BAN00039: 39 0.626182 0.788267 0.00000000 :BAN00040: 40 0.626613 0.799986 0.00000000 :BAN00041: 41 0.791039 0.877194 0.00000000 :BAN00042: 42 0.812622 0.878358 0.00000000 :BAN00043: 43 0.856793 0.884268 0.00000000 Energy to separate low and high energystates: 0.16443 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08287 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65509 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868307 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3519 6.3773 6.1086 0.0247 2.0968 4.2804 0.0000 1.2466 1.2944 1.0887 2.4789 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1873 6.0594 -3.2728 0.0907 -0.1328 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4005 0.3179 0.4106 6.0179 0.5053 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.689232 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906726 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6883 0.0982 0.0102 0.5637 1.1246 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0270 -0.1475 0.0179 -0.3338 0.0014 -1.4302 0.0004 -1.9287 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0808 0.4136 1.6704 0.4119 0.0968 0.4993 0.0097 0.5056 :VZZ002: EFG INSIDE SPHERE 2 = -0.374708 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418873 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6646 0.1814 -0.5469 0.0310 -0.6225 0.0092 -0.6561 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3251 0.0161 0.3699 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.300344 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446262 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6649 4.7156 -0.4826 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3482 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.143219 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.417602154 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2632407923 = 26.1274800254 sum_i Sigma_oo(i)*n(i)/2= 81.6280602191 *n/2= 81.6737344774 :EORB -0.648330670384 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215101509 Ry :2S 001: 2S -59.142585615 Ry :2PP001: 2P* -50.844550262 Ry :2P 001: 2P -49.927147299 Ry :3S 001: 3S -5.807451824 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.238 0.000 0.000 -402.238 :1S 002: 1S -152.080339183 Ry :2S 002: 2S -11.709580641 Ry :2PP002: 2P* -8.114947558 Ry :2P 002: 2P -8.047632532 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507445767 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.665 0.000 0.000 -789.665 :1S 004: 1S -2844.631585814 Ry :2S 004: 2S -451.615776741 Ry :2PP004: 2P* -425.830078455 Ry :2P 004: 2P -395.464727917 Ry :3S 004: 3S -95.620687058 Ry :3PP004: 3P* -84.754724067 Ry :3P 004: 3P -78.836243137 Ry :3DD004: 3D* -59.814393476 Ry :3D 004: 3D -58.548236227 Ry :4S 004: 4S -18.326837422 Ry :4PP004: 4P* -14.330049160 Ry :4P 004: 4P -13.072312570 Ry :4DD004: 4D* -6.523973655 Ry :4D 004: 4D -6.305871155 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.205703 0.000000 14883.131786 14889.337489 :RTO002: 2 12.227003 0.000000 2355.949838 2368.176842 :RTO003: 3 15.205029 0.000000 304.047046 319.252075 :RTO004: 4 321.398000 0.000000 350518.775070 350840.173069 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196272 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667822 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057956 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188730 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434580 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7324099 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8649626 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062262 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189883 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436179 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014845 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003963 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000903 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001200 :DIS : CHARGE DISTANCE ( 0.0014845 for atom 1 spin 1) 0.0005228 :BIG check (qbig,qrms,qtot) 0.495D-03 0.546D-03 0.523D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73539 DISTAN 0.0001381 :CHARG: CLM CHARGE TOTAL 6.14368 DISTAN 0.0003807 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.561D+01 :INFO : Number of Memory Steps 8 Skipping 80 :INFO : Reduction 0.9115 Expected 0.0289 Next 0.0790 All 0.9109 :INFO : Bounds 0.694D-01 0.200D+00 0.127D+01 0.694D-01 :DIRM : MEMORY 8/8 RESCALE 5.609 RED 0.911 PRED 0.029 NEXT 0.079 :INFO : DMIXM and Projections 0.694D-01 0.790D-01 :DIRP : |BROYD|= 0.196D-02 |PRATT|= 0.202D-03 ANGLE= 39.2 DEGREES :DIRB : |BROYD|= 0.524D-02 |PRATT|= 0.113D-02 ANGLE= 59.6 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7320429 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652014 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061756 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189657 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436359 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556056 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 50.330 0.000 0.000 50.330 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.476 0.000 0.000 127.476 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 50.330 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.476 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 50.330000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.476000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE476:476. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51457E+00 :EFG001: EFG = 1.56761 *10**21 V / m**2 V20 TOT/SRF= 1.35759 -0.07437 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78380 0.00000 0.00000 -0.78380 0.00000 0.00000 0.00000 -0.78380 0.00000 0.00000 -0.78380 0.00000 0.00000 0.00000 1.56761 0.00000 0.00000 1.56761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33849E+00 :EFG002: EFG = -0.46649 *10**21 V / m**2 V20 TOT/SRF= -0.40399 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23324 0.00000 0.00000 0.23324 0.00000 0.00000 0.00000 0.23324 0.00000 0.00000 0.23324 0.00000 0.00000 0.00000 -0.46649 0.00000 0.00000 -0.46649 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66652E+00 :EFG003: EFG = 1.22380 *10**21 V / m**2 V20 TOT/SRF= 1.05984 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61190 0.00000 0.00000 -0.61190 0.00000 0.00000 0.00000 -0.61190 0.00000 0.00000 -0.61190 0.00000 0.00000 0.00000 1.22380 0.00000 0.00000 1.22380 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10449E+00 :EFG004: EFG = 1.14659 *10**21 V / m**2 V20 TOT/SRF= 0.99298 0.00533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57330 0.00000 0.00000 -0.57330 0.00000 0.00000 0.00000 -0.57330 0.00000 0.00000 -0.57330 0.00000 0.00000 0.00000 1.14659 0.00000 0.00000 1.14659 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.768 0.000 0.000 450.768 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.663 0.000 0.000 916.663 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687606E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687606E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2807759E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2807759E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748207E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748207E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125277E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125277E-02 :DEN : DENSITY INTEGRALS = -15949.633697 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22539 -0.39756 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61729 0.22539 -0.84268 v5,v5c,v5x -1.21200 -0.39756 -0.81444 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35865 1.00390 -0.64525 v5,v5c,v5x 0.35865 1.00390 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3202338 -3.3202338 -3.3151312 -3.3151312 -3.3062872 :EIG00006: -3.3051405 -1.6911990 -1.6737597 -0.7675895 -0.6599639 :EIG00011: -0.5028855 -0.5028855 -0.4782140 -0.4678616 -0.4678616 :EIG00016: -0.3795683 -0.2205318 -0.1127616 0.2688663 0.3081271 :EIG00021: 0.3149636 0.3308651 0.3308651 0.3428126 0.3428126 :EIG00026: 0.3570515 0.3996444 0.4059535 0.4059535 0.4524079 :EIG00031: 0.4524079 0.5160710 0.5488878 0.5802004 0.5840905 :EIG00036: 0.5840905 0.6036111 0.7367605 0.7875543 0.8000861 :EIG00041: 0.8000861 0.8126007 0.8742435 0.8804566 0.8896228 :EIG00046: 0.8896228 0.8991191 0.8991191 0.9009538 0.9025263 :EIG00051: 0.9109529 0.9109529 0.9147507 0.9197318 0.9243151 :EIG00056: 0.9243151 0.9553100 0.9735700 1.0002756 1.0324780 :EIG00061: 1.0560194 1.0890958 1.1239516 1.1239516 1.1248913 :EIG00066: 1.1300676 1.1300676 1.2249021 1.2981653 1.2981653 :EIG00071: 1.3102414 1.3895336 1.4508607 1.4508607 1.4798114 :EIG00076: 1.5033253 1.5181494 1.5732257 1.6777690 1.6777690 :EIG00081: 1.7017273 1.7510349 1.7510349 1.9062302 1.9476971 :EIG00086: 1.9476971 1.9626310 1.9909423 1.9909423 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383458 0.448408 2.00000000 :BAN00029: 29 0.399668 0.452854 2.00000000 :BAN00030: 30 0.424965 0.461858 2.00000000 :BAN00031: 31 0.452408 0.476781 2.00000000 :BAN00032: 32 0.463546 0.521952 2.00000000 :BAN00033: 33 0.490922 0.548888 2.00000000 :BAN00034: 34 0.491875 0.584559 1.99884788 :BAN00035: 35 0.519985 0.584559 1.99790050 :BAN00036: 36 0.529463 0.598710 1.77775804 :BAN00037: 37 0.549900 0.707502 0.12061729 :BAN00038: 38 0.551319 0.738237 0.10487630 :BAN00039: 39 0.626403 0.788338 0.00000000 :BAN00040: 40 0.626833 0.800086 0.00000000 :BAN00041: 41 0.791131 0.877167 0.00000000 :BAN00042: 42 0.812601 0.878330 0.00000000 :BAN00043: 43 0.856786 0.884254 0.00000000 Energy to separate low and high energystates: 0.16453 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08299 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65525 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866743 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3519 6.3773 6.1071 0.0247 2.0968 4.2804 0.0000 1.2465 1.2942 1.0885 2.4780 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1872 6.0594 -3.2725 0.0907 -0.1328 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4005 0.3179 0.4107 6.0164 0.5054 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.696554 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907136 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6886 0.0983 0.0102 0.5638 1.1248 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0271 -0.1475 0.0179 -0.3340 0.0014 -1.4303 0.0004 -1.9292 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.4136 1.6708 0.4120 0.0969 0.4995 0.0097 0.5058 :VZZ002: EFG INSIDE SPHERE 2 = -0.377393 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418986 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6647 0.1814 -0.5470 0.0310 -0.6225 0.0092 -0.6561 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3116 0.3252 0.0161 0.3700 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.300366 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446416 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6649 4.7156 -0.4826 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3482 0.3605 0.3464 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.140128 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.412022040 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2632407923 = 26.1274800254 sum_i Sigma_oo(i)*n(i)/2= 81.6280602191 *n/2= 81.6737344774 :EORB -0.648330670384 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214950816 Ry :2S 001: 2S -59.142359513 Ry :2PP001: 2P* -50.844333288 Ry :2P 001: 2P -49.926929518 Ry :3S 001: 3S -5.807191481 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.781 0.000 0.000 -400.781 :1S 002: 1S -152.080343028 Ry :2S 002: 2S -11.709572849 Ry :2PP002: 2P* -8.114940642 Ry :2P 002: 2P -8.047625566 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507496433 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.235 0.000 0.000 -789.235 :1S 004: 1S -2844.631528546 Ry :2S 004: 2S -451.615734652 Ry :2PP004: 2P* -425.830033057 Ry :2P 004: 2P -395.464683687 Ry :3S 004: 3S -95.620673252 Ry :3PP004: 3P* -84.754708870 Ry :3P 004: 3P -78.836229343 Ry :3DD004: 3D* -59.814375889 Ry :3D 004: 3D -58.548219142 Ry :4S 004: 4S -18.326850324 Ry :4PP004: 4P* -14.330062732 Ry :4P 004: 4P -13.072327265 Ry :4DD004: 4D* -6.523990204 Ry :4D 004: 4D -6.305888056 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.205132 0.000000 14883.132229 14889.337361 :RTO002: 2 12.227147 0.000000 2355.949907 2368.177054 :RTO003: 3 15.205094 0.000000 304.047030 319.252124 :RTO004: 4 321.398303 0.000000 350518.770402 350840.168705 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7214040 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652178 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062048 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189861 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436115 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7320429 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652014 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061756 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189657 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436359 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000500 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000301 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000168 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000377 :DIS : CHARGE DISTANCE ( 0.0000500 for atom 1 spin 1) 0.0000337 :BIG check (qbig,qrms,qtot) 0.167D-04 0.253D-04 0.337D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73587 DISTAN 0.0000362 :CHARG: CLM CHARGE TOTAL 6.14369 DISTAN 0.0000205 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.468D+01 :INFO : Number of Memory Steps 8 Skipping 81 :INFO : Reduction 0.1890 Expected 0.0790 Next 0.9895 All 0.0662 :INFO : Bounds 0.139D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.675 RED 0.189 PRED 0.079 NEXT 0.990 :INFO : DMIXM and Projections 0.101D+00 0.990D+00 :DIRP : |BROYD|= 0.816D-04 |PRATT|= 0.642D-04 ANGLE= 27.3 DEGREES :DIRB : |BROYD|= 0.152D-03 |PRATT|= 0.108D-03 ANGLE= 25.9 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7320349 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652027 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061772 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189679 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436347 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.555746 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.987 0.000 0.000 49.987 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.428 0.000 0.000 127.428 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.987 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.428 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.987000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.428000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE477:477. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51458E+00 :EFG001: EFG = 1.56932 *10**21 V / m**2 V20 TOT/SRF= 1.35907 -0.07436 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78466 0.00000 0.00000 -0.78466 0.00000 0.00000 0.00000 -0.78466 0.00000 0.00000 -0.78466 0.00000 0.00000 0.00000 1.56932 0.00000 0.00000 1.56932 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33849E+00 :EFG002: EFG = -0.46670 *10**21 V / m**2 V20 TOT/SRF= -0.40418 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23335 0.00000 0.00000 0.23335 0.00000 0.00000 0.00000 0.23335 0.00000 0.00000 0.23335 0.00000 0.00000 0.00000 -0.46670 0.00000 0.00000 -0.46670 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66652E+00 :EFG003: EFG = 1.22371 *10**21 V / m**2 V20 TOT/SRF= 1.05976 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61185 0.00000 0.00000 -0.61185 0.00000 0.00000 0.00000 -0.61185 0.00000 0.00000 -0.61185 0.00000 0.00000 0.00000 1.22371 0.00000 0.00000 1.22371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10449E+00 :EFG004: EFG = 1.14629 *10**21 V / m**2 V20 TOT/SRF= 0.99272 0.00533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57315 0.00000 0.00000 -0.57315 0.00000 0.00000 0.00000 -0.57315 0.00000 0.00000 -0.57315 0.00000 0.00000 0.00000 1.14629 0.00000 0.00000 1.14629 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.744 0.000 0.000 450.744 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.744 0.000 0.000 916.744 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687680E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687680E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2807802E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2807802E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748239E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748239E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125299E-02 :DEN : DENSITY INTEGRALS = -15949.633046 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22539 -0.39755 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61729 0.22539 -0.84268 v5,v5c,v5x -1.21199 -0.39755 -0.81444 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35865 1.00390 -0.64525 v5,v5c,v5x 0.35865 1.00390 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3202287 -3.3202287 -3.3151261 -3.3151261 -3.3062841 :EIG00006: -3.3051374 -1.6912023 -1.6737630 -0.7675913 -0.6599655 :EIG00011: -0.5028887 -0.5028887 -0.4782166 -0.4678649 -0.4678649 :EIG00016: -0.3795701 -0.2205291 -0.1127593 0.2688670 0.3081293 :EIG00021: 0.3149616 0.3308635 0.3308635 0.3428151 0.3428151 :EIG00026: 0.3570528 0.3996499 0.4059559 0.4059559 0.4524064 :EIG00031: 0.4524064 0.5160731 0.5488932 0.5802019 0.5840939 :EIG00036: 0.5840939 0.6036165 0.7367606 0.7875531 0.8000877 :EIG00041: 0.8000877 0.8125979 0.8742475 0.8804523 0.8896184 :EIG00046: 0.8896184 0.8991153 0.8991153 0.9009497 0.9025231 :EIG00051: 0.9109489 0.9109489 0.9147511 0.9197280 0.9243106 :EIG00056: 0.9243106 0.9553072 0.9735671 1.0002733 1.0324753 :EIG00061: 1.0560163 1.0890954 1.1239516 1.1239516 1.1248903 :EIG00066: 1.1300666 1.1300666 1.2249021 1.2981647 1.2981647 :EIG00071: 1.3102399 1.3895338 1.4508610 1.4508610 1.4798134 :EIG00076: 1.5033264 1.5181506 1.5732247 1.6777698 1.6777698 :EIG00081: 1.7017296 1.7510340 1.7510340 1.9062293 1.9476969 :EIG00086: 1.9476969 1.9626313 1.9909426 1.9909426 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383461 0.448407 2.00000000 :BAN00029: 29 0.399674 0.452853 2.00000000 :BAN00030: 30 0.424964 0.461861 2.00000000 :BAN00031: 31 0.452406 0.476785 2.00000000 :BAN00032: 32 0.463549 0.521954 2.00000000 :BAN00033: 33 0.490924 0.548893 2.00000000 :BAN00034: 34 0.491879 0.584562 1.99884587 :BAN00035: 35 0.519990 0.584562 1.99789606 :BAN00036: 36 0.529466 0.598711 1.77776819 :BAN00037: 37 0.549903 0.707504 0.12061522 :BAN00038: 38 0.551322 0.738237 0.10487467 :BAN00039: 39 0.626407 0.788339 0.00000000 :BAN00040: 40 0.626837 0.800088 0.00000000 :BAN00041: 41 0.791132 0.877162 0.00000000 :BAN00042: 42 0.812598 0.878326 0.00000000 :BAN00043: 43 0.856783 0.884250 0.00000000 Energy to separate low and high energystates: 0.16454 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08300 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65522 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867672 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3773 6.1081 0.0247 2.0969 4.2804 0.0000 1.2463 1.2980 1.0881 2.4757 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1872 6.0594 -3.2725 0.0907 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4006 0.3179 0.4109 6.0174 0.5054 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.830961 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906829 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6883 0.0983 0.0102 0.5635 1.1249 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0271 -0.1475 0.0179 -0.3341 0.0014 -1.4303 0.0004 -1.9292 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.4136 1.6705 0.4120 0.0969 0.4995 0.0097 0.5057 :VZZ002: EFG INSIDE SPHERE 2 = -0.353524 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418920 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6647 0.1814 -0.5470 0.0310 -0.6225 0.0092 -0.6561 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3252 0.0161 0.3698 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.302213 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446334 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6649 4.7156 -0.4826 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3482 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.145602 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.412292765 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2506683466 = 26.1255234384 sum_i Sigma_oo(i)*n(i)/2= 81.6157626092 *n/2= 81.6209761831 :EORB -0.642423459096 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214944876 Ry :2S 001: 2S -59.142355094 Ry :2PP001: 2P* -50.844328741 Ry :2P 001: 2P -49.926924981 Ry :3S 001: 3S -5.807187106 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.773 0.000 0.000 -400.773 :1S 002: 1S -152.080340514 Ry :2S 002: 2S -11.709570553 Ry :2PP002: 2P* -8.114938332 Ry :2P 002: 2P -8.047623257 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507497040 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.312 0.000 0.000 -789.312 :1S 004: 1S -2844.631545259 Ry :2S 004: 2S -451.615748930 Ry :2PP004: 2P* -425.830047863 Ry :2P 004: 2P -395.464698306 Ry :3S 004: 3S -95.620683104 Ry :3PP004: 3P* -84.754718938 Ry :3P 004: 3P -78.836239196 Ry :3DD004: 3D* -59.814386326 Ry :3D 004: 3D -58.548229501 Ry :4S 004: 4S -18.326856241 Ry :4PP004: 4P* -14.330068559 Ry :4P 004: 4P -13.072332936 Ry :4DD004: 4D* -6.523995628 Ry :4D 004: 4D -6.305893433 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.204094 0.000000 14883.132260 14889.336354 :RTO002: 2 12.226714 0.000000 2355.949905 2368.176618 :RTO003: 3 15.205072 0.000000 304.047030 319.252102 :RTO004: 4 321.398002 0.000000 350518.771154 350840.169156 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7204543 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661471 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058980 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189205 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435298 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7320349 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652027 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061772 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189679 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436347 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007804 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002519 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000402 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000773 :DIS : CHARGE DISTANCE ( 0.0007804 for atom 1 spin 1) 0.0002875 :BIG check (qbig,qrms,qtot) 0.260D-03 0.292D-03 0.287D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73585 DISTAN 0.0002000 :CHARG: CLM CHARGE TOTAL 6.14369 DISTAN 0.0003218 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 82 :INFO : Reduction 11.7717 Expected 0.9895 Next 0.0756 All 13.1627 :INFO : Bounds 0.505D-01 0.200D+00 0.132D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.535 RED 11.772 PRED 0.990 NEXT 0.076 :INFO : DMIXM and Projections 0.505D-01 0.756D-01 :DIRP : |BROYD|= 0.417D-04 |PRATT|= 0.172D-03 ANGLE= 99.5 DEGREES :DIRB : |BROYD|= 0.840D-04 |PRATT|= 0.703D-03 ANGLE= 110.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7320386 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652010 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061772 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189669 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436356 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550167 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.971 0.000 0.000 49.971 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.432 0.000 0.000 127.432 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.971 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.432 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.971000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.432000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE478:478. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51458E+00 :EFG001: EFG = 1.56826 *10**21 V / m**2 V20 TOT/SRF= 1.35815 -0.07437 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78413 0.00000 0.00000 -0.78413 0.00000 0.00000 0.00000 -0.78413 0.00000 0.00000 -0.78413 0.00000 0.00000 0.00000 1.56826 0.00000 0.00000 1.56826 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33849E+00 :EFG002: EFG = -0.46657 *10**21 V / m**2 V20 TOT/SRF= -0.40406 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23328 0.00000 0.00000 0.23328 0.00000 0.00000 0.00000 0.23328 0.00000 0.00000 0.23328 0.00000 0.00000 0.00000 -0.46657 0.00000 0.00000 -0.46657 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66652E+00 :EFG003: EFG = 1.22375 *10**21 V / m**2 V20 TOT/SRF= 1.05980 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61187 0.00000 0.00000 -0.61187 0.00000 0.00000 0.00000 -0.61187 0.00000 0.00000 -0.61187 0.00000 0.00000 0.00000 1.22375 0.00000 0.00000 1.22375 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10449E+00 :EFG004: EFG = 1.14649 *10**21 V / m**2 V20 TOT/SRF= 0.99289 0.00533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57325 0.00000 0.00000 -0.57325 0.00000 0.00000 0.00000 -0.57325 0.00000 0.00000 -0.57325 0.00000 0.00000 0.00000 1.14649 0.00000 0.00000 1.14649 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.760 0.000 0.000 450.760 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.701 0.000 0.000 916.701 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687642E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687642E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2807763E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2807763E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748222E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748222E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125287E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125287E-02 :DEN : DENSITY INTEGRALS = -15949.633475 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22539 -0.39755 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61729 0.22539 -0.84268 v5,v5c,v5x -1.21199 -0.39755 -0.81444 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35865 1.00390 -0.64525 v5,v5c,v5x 0.35865 1.00390 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3202319 -3.3202319 -3.3151293 -3.3151293 -3.3062856 :EIG00006: -3.3051389 -1.6912002 -1.6737609 -0.7675901 -0.6599644 :EIG00011: -0.5028867 -0.5028867 -0.4782149 -0.4678629 -0.4678629 :EIG00016: -0.3795689 -0.2205306 -0.1127606 0.2688666 0.3081281 :EIG00021: 0.3149629 0.3308645 0.3308645 0.3428136 0.3428136 :EIG00026: 0.3570521 0.3996464 0.4059545 0.4059545 0.4524074 :EIG00031: 0.4524074 0.5160719 0.5488897 0.5802011 0.5840919 :EIG00036: 0.5840919 0.6036131 0.7367606 0.7875539 0.8000869 :EIG00041: 0.8000869 0.8125996 0.8742451 0.8804550 0.8896212 :EIG00046: 0.8896212 0.8991178 0.8991178 0.9009523 0.9025252 :EIG00051: 0.9109515 0.9109515 0.9147510 0.9197305 0.9243134 :EIG00056: 0.9243134 0.9553088 0.9735690 1.0002747 1.0324770 :EIG00061: 1.0560182 1.0890956 1.1239516 1.1239516 1.1248910 :EIG00066: 1.1300672 1.1300672 1.2249022 1.2981651 1.2981651 :EIG00071: 1.3102408 1.3895337 1.4508609 1.4508609 1.4798123 :EIG00076: 1.5033258 1.5181500 1.5732254 1.6777693 1.6777693 :EIG00081: 1.7017283 1.7510346 1.7510346 1.9062298 1.9476971 :EIG00086: 1.9476971 1.9626312 1.9909425 1.9909425 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383459 0.448408 2.00000000 :BAN00029: 29 0.399670 0.452854 2.00000000 :BAN00030: 30 0.424965 0.461859 2.00000000 :BAN00031: 31 0.452407 0.476783 2.00000000 :BAN00032: 32 0.463547 0.521953 2.00000000 :BAN00033: 33 0.490923 0.548890 2.00000000 :BAN00034: 34 0.491876 0.584560 1.99884711 :BAN00035: 35 0.519987 0.584560 1.99789880 :BAN00036: 36 0.529464 0.598710 1.77776098 :BAN00037: 37 0.549901 0.707503 0.12061698 :BAN00038: 38 0.551321 0.738237 0.10487613 :BAN00039: 39 0.626405 0.788338 0.00000000 :BAN00040: 40 0.626834 0.800087 0.00000000 :BAN00041: 41 0.791132 0.877165 0.00000000 :BAN00042: 42 0.812600 0.878329 0.00000000 :BAN00043: 43 0.856785 0.884252 0.00000000 Energy to separate low and high energystates: 0.16453 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08299 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65522 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867687 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3773 6.1081 0.0247 2.0969 4.2804 0.0000 1.2463 1.2980 1.0881 2.4757 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1872 6.0594 -3.2725 0.0907 -0.1328 0.0051 -0.1677 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4006 0.3179 0.4109 6.0174 0.5054 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.831276 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906826 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6883 0.0983 0.0102 0.5635 1.1249 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0271 -0.1475 0.0179 -0.3340 0.0014 -1.4303 0.0004 -1.9292 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.4136 1.6705 0.4120 0.0969 0.4995 0.0097 0.5057 :VZZ002: EFG INSIDE SPHERE 2 = -0.353519 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418921 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6647 0.1814 -0.5470 0.0310 -0.6225 0.0092 -0.6561 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3252 0.0161 0.3698 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.302214 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446329 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6649 4.7156 -0.4826 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3482 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.145660 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.412326427 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2506683466 = 26.1255234384 sum_i Sigma_oo(i)*n(i)/2= 81.6157626092 *n/2= 81.6209761831 :EORB -0.642423459096 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214946921 Ry :2S 001: 2S -59.142356827 Ry :2PP001: 2P* -50.844330471 Ry :2P 001: 2P -49.926926713 Ry :3S 001: 3S -5.807189674 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.780 0.000 0.000 -400.780 :1S 002: 1S -152.080341248 Ry :2S 002: 2S -11.709571358 Ry :2PP002: 2P* -8.114939130 Ry :2P 002: 2P -8.047624055 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507496296 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.271 0.000 0.000 -789.271 :1S 004: 1S -2844.631535747 Ry :2S 004: 2S -451.615740683 Ry :2PP004: 2P* -425.830039342 Ry :2P 004: 2P -395.464689882 Ry :3S 004: 3S -95.620677180 Ry :3PP004: 3P* -84.754712901 Ry :3P 004: 3P -78.836233273 Ry :3DD004: 3D* -59.814380094 Ry :3D 004: 3D -58.548223310 Ry :4S 004: 4S -18.326852504 Ry :4PP004: 4P* -14.330064878 Ry :4P 004: 4P -13.072329348 Ry :4DD004: 4D* -6.523992193 Ry :4D 004: 4D -6.305890026 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.204102 0.000000 14883.132227 14889.336329 :RTO002: 2 12.226716 0.000000 2355.949904 2368.176620 :RTO003: 3 15.205075 0.000000 304.047030 319.252104 :RTO004: 4 321.397925 0.000000 350518.770752 350840.168677 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7204374 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661619 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058955 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189211 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435252 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7320386 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652010 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061772 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189669 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436356 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007917 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002539 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000388 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000816 :DIS : CHARGE DISTANCE ( 0.0007917 for atom 1 spin 1) 0.0002915 :BIG check (qbig,qrms,qtot) 0.264D-03 0.296D-03 0.292D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73586 DISTAN 0.0002009 :CHARG: CLM CHARGE TOTAL 6.14369 DISTAN 0.0003243 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 83 :INFO : Reduction 1.0061 Expected 0.0756 Next 0.0302 All 1.0075 :INFO : Bounds 0.502D-01 0.200D+00 0.331D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.416 RED 1.006 PRED 0.076 NEXT 0.030 :INFO : DMIXM and Projections 0.502D-01 0.302D-01 :DIRP : |BROYD|= 0.360D-03 |PRATT|= 0.167D-03 ANGLE= 80.5 DEGREES :DIRB : |BROYD|= 0.720D-03 |PRATT|= 0.702D-03 ANGLE= 72.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7320227 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652038 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061798 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189764 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436286 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550170 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.980 0.000 0.000 49.980 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.430 0.000 0.000 127.430 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.980 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.430 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.980000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.430000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE479:479. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51460E+00 :EFG001: EFG = 1.57725 *10**21 V / m**2 V20 TOT/SRF= 1.36594 -0.07429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78862 0.00000 0.00000 -0.78862 0.00000 0.00000 0.00000 -0.78862 0.00000 0.00000 -0.78862 0.00000 0.00000 0.00000 1.57725 0.00000 0.00000 1.57725 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33849E+00 :EFG002: EFG = -0.46758 *10**21 V / m**2 V20 TOT/SRF= -0.40494 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23379 0.00000 0.00000 0.23379 0.00000 0.00000 0.00000 0.23379 0.00000 0.00000 0.23379 0.00000 0.00000 0.00000 -0.46758 0.00000 0.00000 -0.46758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66651E+00 :EFG003: EFG = 1.22342 *10**21 V / m**2 V20 TOT/SRF= 1.05951 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61171 0.00000 0.00000 -0.61171 0.00000 0.00000 0.00000 -0.61171 0.00000 0.00000 -0.61171 0.00000 0.00000 0.00000 1.22342 0.00000 0.00000 1.22342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10448E+00 :EFG004: EFG = 1.14502 *10**21 V / m**2 V20 TOT/SRF= 0.99162 0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57251 0.00000 0.00000 -0.57251 0.00000 0.00000 0.00000 -0.57251 0.00000 0.00000 -0.57251 0.00000 0.00000 0.00000 1.14502 0.00000 0.00000 1.14502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.728 0.000 0.000 450.728 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.060 0.000 0.000 917.060 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687792E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687792E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808065E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808065E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748387E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748387E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125399E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125399E-02 :DEN : DENSITY INTEGRALS = -15949.629282 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22539 -0.39752 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61730 0.22539 -0.84268 v5,v5c,v5x -1.21197 -0.39752 -0.81444 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35865 1.00390 -0.64525 v5,v5c,v5x 0.35865 1.00390 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3202200 -3.3202200 -3.3151175 -3.3151175 -3.3062878 :EIG00006: -3.3051410 -1.6912149 -1.6737757 -0.7675979 -0.6599709 :EIG00011: -0.5029006 -0.5029006 -0.4782263 -0.4678771 -0.4678771 :EIG00016: -0.3795773 -0.2205218 -0.1127537 0.2688682 0.3081340 :EIG00021: 0.3149548 0.3308579 0.3308579 0.3428178 0.3428178 :EIG00026: 0.3570556 0.3996628 0.4059604 0.4059604 0.4524006 :EIG00031: 0.4524006 0.5160711 0.5489052 0.5802006 0.5840977 :EIG00036: 0.5840977 0.6036276 0.7367606 0.7875455 0.8000880 :EIG00041: 0.8000880 0.8125862 0.8742567 0.8804350 0.8896007 :EIG00046: 0.8896007 0.8990997 0.8990997 0.9009328 0.9025100 :EIG00051: 0.9109323 0.9109323 0.9147508 0.9197125 0.9242922 :EIG00056: 0.9242922 0.9552972 0.9735537 1.0002646 1.0324633 :EIG00061: 1.0560052 1.0890917 1.1239509 1.1239509 1.1248864 :EIG00066: 1.1300619 1.1300619 1.2249007 1.2981613 1.2981613 :EIG00071: 1.3102331 1.3895336 1.4508611 1.4508611 1.4798173 :EIG00076: 1.5033282 1.5181543 1.5732215 1.6777706 1.6777706 :EIG00081: 1.7017360 1.7510304 1.7510304 1.9062244 1.9476953 :EIG00086: 1.9476953 1.9626313 1.9909421 1.9909421 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383468 0.448403 2.00000000 :BAN00029: 29 0.399687 0.452848 2.00000000 :BAN00030: 30 0.424960 0.461864 2.00000000 :BAN00031: 31 0.452401 0.476794 2.00000000 :BAN00032: 32 0.463553 0.521953 2.00000000 :BAN00033: 33 0.490926 0.548905 2.00000000 :BAN00034: 34 0.491884 0.584566 1.99884155 :BAN00035: 35 0.519995 0.584566 1.99788642 :BAN00036: 36 0.529468 0.598710 1.77782617 :BAN00037: 37 0.549908 0.707505 0.12060349 :BAN00038: 38 0.551327 0.738238 0.10486155 :BAN00039: 39 0.626415 0.788336 0.00000000 :BAN00040: 40 0.626844 0.800088 0.00000000 :BAN00041: 41 0.791131 0.877146 0.00000000 :BAN00042: 42 0.812586 0.878309 0.00000000 :BAN00043: 43 0.856770 0.884236 0.00000000 Energy to separate low and high energystates: 0.16454 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08300 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65522 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867650 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3773 6.1080 0.0247 2.0969 4.2804 0.0000 1.2463 1.2980 1.0881 2.4757 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1872 6.0594 -3.2725 0.0907 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4006 0.3179 0.4109 6.0174 0.5054 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.828157 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906825 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6883 0.0983 0.0102 0.5635 1.1249 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0271 -0.1475 0.0179 -0.3341 0.0014 -1.4302 0.0004 -1.9292 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.4136 1.6705 0.4120 0.0969 0.4995 0.0097 0.5057 :VZZ002: EFG INSIDE SPHERE 2 = -0.353382 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418911 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6647 0.1814 -0.5470 0.0310 -0.6225 0.0092 -0.6561 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3252 0.0161 0.3698 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.302205 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446357 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6649 4.7156 -0.4827 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3482 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.145353 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.412363299 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2506683466 = 26.1255234384 sum_i Sigma_oo(i)*n(i)/2= 81.6157626092 *n/2= 81.6209761831 :EORB -0.642423459096 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214938926 Ry :2S 001: 2S -59.142356181 Ry :2PP001: 2P* -50.844329300 Ry :2P 001: 2P -49.926925583 Ry :3S 001: 3S -5.807183127 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.812 0.000 0.000 -400.812 :1S 002: 1S -152.080335263 Ry :2S 002: 2S -11.709565931 Ry :2PP002: 2P* -8.114933675 Ry :2P 002: 2P -8.047618599 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507501068 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.614 0.000 0.000 -789.614 :1S 004: 1S -2844.631619549 Ry :2S 004: 2S -451.615812298 Ry :2PP004: 2P* -425.830113601 Ry :2P 004: 2P -395.464763208 Ry :3S 004: 3S -95.620726518 Ry :3PP004: 3P* -84.754763330 Ry :3P 004: 3P -78.836282610 Ry :3DD004: 3D* -59.814432387 Ry :3D 004: 3D -58.548275210 Ry :4S 004: 4S -18.326881494 Ry :4PP004: 4P* -14.330093381 Ry :4P 004: 4P -13.072357017 Ry :4DD004: 4D* -6.524018524 Ry :4D 004: 4D -6.305916098 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.204061 0.000000 14883.132491 14889.336552 :RTO002: 2 12.226693 0.000000 2355.949908 2368.176601 :RTO003: 3 15.205055 0.000000 304.047033 319.252088 :RTO004: 4 321.398499 0.000000 350518.774519 350840.173018 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7204795 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661247 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058946 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189109 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435526 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7320227 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652038 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061798 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189764 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436286 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007810 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002591 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000541 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000560 :DIS : CHARGE DISTANCE ( 0.0007810 for atom 1 spin 1) 0.0002875 :BIG check (qbig,qrms,qtot) 0.260D-03 0.292D-03 0.288D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73574 DISTAN 0.0001965 :CHARG: CLM CHARGE TOTAL 6.14369 DISTAN 0.0003155 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 84 :INFO : Reduction 0.9755 Expected 0.0302 Next 0.0300 All 0.9732 :INFO : Bounds 0.515D-01 0.200D+00 0.333D+01 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 4.306 RED 0.975 PRED 0.030 NEXT 0.030 :INFO : DMIXM and Projections 0.515D-01 0.300D-01 :DIRP : |BROYD|= 0.242D-04 |PRATT|= 0.164D-03 ANGLE= 76.1 DEGREES :DIRB : |BROYD|= 0.775D-04 |PRATT|= 0.701D-03 ANGLE= 65.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7320193 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652061 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061791 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189760 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436292 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550162 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.916 0.000 0.000 49.916 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.446 0.000 0.000 127.446 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.916 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.446 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.916000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.446000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE480:480. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51459E+00 :EFG001: EFG = 1.57740 *10**21 V / m**2 V20 TOT/SRF= 1.36607 -0.07429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78870 0.00000 0.00000 -0.78870 0.00000 0.00000 0.00000 -0.78870 0.00000 0.00000 -0.78870 0.00000 0.00000 0.00000 1.57740 0.00000 0.00000 1.57740 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33849E+00 :EFG002: EFG = -0.46766 *10**21 V / m**2 V20 TOT/SRF= -0.40501 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23383 0.00000 0.00000 0.23383 0.00000 0.00000 0.00000 0.23383 0.00000 0.00000 0.23383 0.00000 0.00000 0.00000 -0.46766 0.00000 0.00000 -0.46766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66651E+00 :EFG003: EFG = 1.22343 *10**21 V / m**2 V20 TOT/SRF= 1.05952 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61171 0.00000 0.00000 -0.61171 0.00000 0.00000 0.00000 -0.61171 0.00000 0.00000 -0.61171 0.00000 0.00000 0.00000 1.22343 0.00000 0.00000 1.22343 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10448E+00 :EFG004: EFG = 1.14496 *10**21 V / m**2 V20 TOT/SRF= 0.99156 0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57248 0.00000 0.00000 -0.57248 0.00000 0.00000 0.00000 -0.57248 0.00000 0.00000 -0.57248 0.00000 0.00000 0.00000 1.14496 0.00000 0.00000 1.14496 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.739 0.000 0.000 450.739 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.046 0.000 0.000 917.046 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687850E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687850E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808119E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808119E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748388E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748388E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125398E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125398E-02 :DEN : DENSITY INTEGRALS = -15949.629260 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22539 -0.39752 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61730 0.22539 -0.84268 v5,v5c,v5x -1.21197 -0.39752 -0.81444 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35865 1.00390 -0.64525 v5,v5c,v5x 0.35865 1.00390 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3202199 -3.3202199 -3.3151173 -3.3151173 -3.3062882 :EIG00006: -3.3051415 -1.6912145 -1.6737753 -0.7675979 -0.6599711 :EIG00011: -0.5029003 -0.5029003 -0.4782261 -0.4678768 -0.4678768 :EIG00016: -0.3795773 -0.2205224 -0.1127542 0.2688682 0.3081337 :EIG00021: 0.3149548 0.3308578 0.3308578 0.3428174 0.3428174 :EIG00026: 0.3570555 0.3996628 0.4059599 0.4059599 0.4524005 :EIG00031: 0.4524005 0.5160706 0.5489054 0.5802003 0.5840974 :EIG00036: 0.5840974 0.6036277 0.7367605 0.7875454 0.8000876 :EIG00041: 0.8000876 0.8125862 0.8742565 0.8804354 0.8896011 :EIG00046: 0.8896011 0.8991001 0.8991001 0.9009331 0.9025102 :EIG00051: 0.9109327 0.9109327 0.9147505 0.9197129 0.9242926 :EIG00056: 0.9242926 0.9552974 0.9735539 1.0002648 1.0324633 :EIG00061: 1.0560055 1.0890916 1.1239508 1.1239508 1.1248864 :EIG00066: 1.1300618 1.1300618 1.2249006 1.2981612 1.2981612 :EIG00071: 1.3102330 1.3895334 1.4508611 1.4508611 1.4798168 :EIG00076: 1.5033277 1.5181541 1.5732216 1.6777704 1.6777704 :EIG00081: 1.7017356 1.7510304 1.7510304 1.9062242 1.9476952 :EIG00086: 1.9476952 1.9626311 1.9909418 1.9909418 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383467 0.448402 2.00000000 :BAN00029: 29 0.399687 0.452848 2.00000000 :BAN00030: 30 0.424960 0.461864 2.00000000 :BAN00031: 31 0.452401 0.476793 2.00000000 :BAN00032: 32 0.463552 0.521952 2.00000000 :BAN00033: 33 0.490926 0.548905 2.00000000 :BAN00034: 34 0.491884 0.584565 1.99884113 :BAN00035: 35 0.519995 0.584565 1.99788560 :BAN00036: 36 0.529468 0.598710 1.77781243 :BAN00037: 37 0.549908 0.707505 0.12060128 :BAN00038: 38 0.551327 0.738238 0.10485956 :BAN00039: 39 0.626415 0.788336 0.00000000 :BAN00040: 40 0.626844 0.800088 0.00000000 :BAN00041: 41 0.791131 0.877146 0.00000000 :BAN00042: 42 0.812586 0.878309 0.00000000 :BAN00043: 43 0.856770 0.884236 0.00000000 Energy to separate low and high energystates: 0.16454 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08300 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65522 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867648 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3773 6.1080 0.0247 2.0969 4.2804 0.0000 1.2463 1.2979 1.0881 2.4757 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1872 6.0594 -3.2725 0.0907 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4006 0.3179 0.4109 6.0174 0.5054 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.827999 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906827 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6883 0.0983 0.0102 0.5635 1.1249 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0271 -0.1475 0.0179 -0.3341 0.0014 -1.4302 0.0004 -1.9292 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.4136 1.6705 0.4120 0.0969 0.4995 0.0097 0.5057 :VZZ002: EFG INSIDE SPHERE 2 = -0.353373 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418912 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6647 0.1814 -0.5470 0.0310 -0.6225 0.0092 -0.6561 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3252 0.0161 0.3698 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.302205 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446356 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6649 4.7156 -0.4827 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3482 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.145374 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.412369393 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2506683466 = 26.1255234384 sum_i Sigma_oo(i)*n(i)/2= 81.6157626092 *n/2= 81.6209761831 :EORB -0.642423459096 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214940039 Ry :2S 001: 2S -59.142357068 Ry :2PP001: 2P* -50.844330226 Ry :2P 001: 2P -49.926926505 Ry :3S 001: 3S -5.807183179 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.821 0.000 0.000 -400.821 :1S 002: 1S -152.080335961 Ry :2S 002: 2S -11.709566793 Ry :2PP002: 2P* -8.114934523 Ry :2P 002: 2P -8.047619448 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507502270 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.602 0.000 0.000 -789.602 :1S 004: 1S -2844.631619732 Ry :2S 004: 2S -451.615812306 Ry :2PP004: 2P* -425.830113646 Ry :2P 004: 2P -395.464763240 Ry :3S 004: 3S -95.620726231 Ry :3PP004: 3P* -84.754763057 Ry :3P 004: 3P -78.836282323 Ry :3DD004: 3D* -59.814432138 Ry :3D 004: 3D -58.548274956 Ry :4S 004: 4S -18.326881030 Ry :4PP004: 4P* -14.330092918 Ry :4P 004: 4P -13.072356553 Ry :4DD004: 4D* -6.524018063 Ry :4D 004: 4D -6.305915637 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.204060 0.000000 14883.132500 14889.336561 :RTO002: 2 12.226696 0.000000 2355.949911 2368.176607 :RTO003: 3 15.205059 0.000000 304.047034 319.252093 :RTO004: 4 321.398481 0.000000 350518.774547 350840.173029 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7204793 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661232 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058959 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189123 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435514 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7320193 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652061 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061791 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189760 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436292 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007784 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002573 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000521 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000573 :DIS : CHARGE DISTANCE ( 0.0007784 for atom 1 spin 1) 0.0002863 :BIG check (qbig,qrms,qtot) 0.259D-03 0.291D-03 0.286D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73573 DISTAN 0.0001961 :CHARG: CLM CHARGE TOTAL 6.14369 DISTAN 0.0003144 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 85 :INFO : Reduction 0.9974 Expected 0.0300 Next 0.0300 All 0.9967 :INFO : Bounds 0.517D-01 0.200D+00 0.334D+01 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 4.204 RED 0.997 PRED 0.030 NEXT 0.030 :INFO : DMIXM and Projections 0.517D-01 0.300D-01 :DIRP : |BROYD|= 0.650D-05 |PRATT|= 0.160D-03 ANGLE= 74.8 DEGREES :DIRB : |BROYD|= 0.214D-04 |PRATT|= 0.700D-03 ANGLE= 64.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7320186 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652068 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061789 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189758 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436292 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550162 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.918 0.000 0.000 49.918 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.444 0.000 0.000 127.444 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.918 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.444 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.918000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.444000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE481:481. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51459E+00 :EFG001: EFG = 1.57744 *10**21 V / m**2 V20 TOT/SRF= 1.36610 -0.07429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78872 0.00000 0.00000 -0.78872 0.00000 0.00000 0.00000 -0.78872 0.00000 0.00000 -0.78872 0.00000 0.00000 0.00000 1.57744 0.00000 0.00000 1.57744 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33849E+00 :EFG002: EFG = -0.46768 *10**21 V / m**2 V20 TOT/SRF= -0.40502 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23384 0.00000 0.00000 0.23384 0.00000 0.00000 0.00000 0.23384 0.00000 0.00000 0.23384 0.00000 0.00000 0.00000 -0.46768 0.00000 0.00000 -0.46768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66651E+00 :EFG003: EFG = 1.22343 *10**21 V / m**2 V20 TOT/SRF= 1.05952 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61172 0.00000 0.00000 -0.61172 0.00000 0.00000 0.00000 -0.61172 0.00000 0.00000 -0.61172 0.00000 0.00000 0.00000 1.22343 0.00000 0.00000 1.22343 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10448E+00 :EFG004: EFG = 1.14494 *10**21 V / m**2 V20 TOT/SRF= 0.99155 0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57247 0.00000 0.00000 -0.57247 0.00000 0.00000 0.00000 -0.57247 0.00000 0.00000 -0.57247 0.00000 0.00000 0.00000 1.14494 0.00000 0.00000 1.14494 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.743 0.000 0.000 450.743 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.044 0.000 0.000 917.044 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687864E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687864E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808135E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808135E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748388E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748388E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125397E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125397E-02 :DEN : DENSITY INTEGRALS = -15949.629252 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22539 -0.39752 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61730 0.22539 -0.84268 v5,v5c,v5x -1.21197 -0.39752 -0.81444 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35865 1.00390 -0.64525 v5,v5c,v5x 0.35865 1.00390 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3202198 -3.3202198 -3.3151172 -3.3151172 -3.3062883 :EIG00006: -3.3051416 -1.6912145 -1.6737753 -0.7675979 -0.6599712 :EIG00011: -0.5029003 -0.5029003 -0.4782261 -0.4678767 -0.4678767 :EIG00016: -0.3795773 -0.2205225 -0.1127543 0.2688682 0.3081337 :EIG00021: 0.3149548 0.3308577 0.3308577 0.3428173 0.3428173 :EIG00026: 0.3570554 0.3996628 0.4059598 0.4059598 0.4524005 :EIG00031: 0.4524005 0.5160705 0.5489055 0.5802003 0.5840974 :EIG00036: 0.5840974 0.6036277 0.7367605 0.7875454 0.8000876 :EIG00041: 0.8000876 0.8125862 0.8742564 0.8804355 0.8896011 :EIG00046: 0.8896011 0.8991001 0.8991001 0.9009332 0.9025103 :EIG00051: 0.9109327 0.9109327 0.9147504 0.9197129 0.9242927 :EIG00056: 0.9242927 0.9552975 0.9735539 1.0002648 1.0324633 :EIG00061: 1.0560056 1.0890916 1.1239508 1.1239508 1.1248864 :EIG00066: 1.1300618 1.1300618 1.2249006 1.2981611 1.2981611 :EIG00071: 1.3102329 1.3895333 1.4508610 1.4508610 1.4798167 :EIG00076: 1.5033275 1.5181540 1.5732216 1.6777704 1.6777704 :EIG00081: 1.7017354 1.7510304 1.7510304 1.9062242 1.9476952 :EIG00086: 1.9476952 1.9626310 1.9909417 1.9909417 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383467 0.448402 2.00000000 :BAN00029: 29 0.399687 0.452848 2.00000000 :BAN00030: 30 0.424960 0.461864 2.00000000 :BAN00031: 31 0.452400 0.476793 2.00000000 :BAN00032: 32 0.463552 0.521952 2.00000000 :BAN00033: 33 0.490926 0.548905 2.00000000 :BAN00034: 34 0.491884 0.584565 1.99884117 :BAN00035: 35 0.519995 0.584565 1.99788571 :BAN00036: 36 0.529468 0.598710 1.77781250 :BAN00037: 37 0.549908 0.707505 0.12060117 :BAN00038: 38 0.551327 0.738238 0.10485944 :BAN00039: 39 0.626415 0.788336 0.00000000 :BAN00040: 40 0.626844 0.800088 0.00000000 :BAN00041: 41 0.791131 0.877146 0.00000000 :BAN00042: 42 0.812586 0.878309 0.00000000 :BAN00043: 43 0.856770 0.884236 0.00000000 Energy to separate low and high energystates: 0.16454 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08300 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65522 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867648 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3773 6.1080 0.0247 2.0969 4.2804 0.0000 1.2463 1.2979 1.0881 2.4757 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1872 6.0594 -3.2725 0.0907 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4006 0.3179 0.4109 6.0174 0.5054 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.827943 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906827 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6883 0.0983 0.0102 0.5635 1.1249 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0271 -0.1475 0.0179 -0.3341 0.0014 -1.4302 0.0004 -1.9292 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.4136 1.6705 0.4120 0.0969 0.4995 0.0097 0.5057 :VZZ002: EFG INSIDE SPHERE 2 = -0.353372 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418913 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6647 0.1814 -0.5470 0.0310 -0.6225 0.0092 -0.6561 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3252 0.0161 0.3698 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.302205 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446355 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6649 4.7156 -0.4827 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3482 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.145381 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.412371073 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2506683466 = 26.1255234384 sum_i Sigma_oo(i)*n(i)/2= 81.6157626092 *n/2= 81.6209761831 :EORB -0.642423459096 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214940329 Ry :2S 001: 2S -59.142357242 Ry :2PP001: 2P* -50.844330415 Ry :2P 001: 2P -49.926926693 Ry :3S 001: 3S -5.807183158 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.823 0.000 0.000 -400.823 :1S 002: 1S -152.080336169 Ry :2S 002: 2S -11.709567015 Ry :2PP002: 2P* -8.114934744 Ry :2P 002: 2P -8.047619669 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507502599 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.600 0.000 0.000 -789.600 :1S 004: 1S -2844.631619661 Ry :2S 004: 2S -451.615812250 Ry :2PP004: 2P* -425.830113586 Ry :2P 004: 2P -395.464763182 Ry :3S 004: 3S -95.620726199 Ry :3PP004: 3P* -84.754763024 Ry :3P 004: 3P -78.836282291 Ry :3DD004: 3D* -59.814432103 Ry :3D 004: 3D -58.548274922 Ry :4S 004: 4S -18.326880997 Ry :4PP004: 4P* -14.330092885 Ry :4P 004: 4P -13.072356519 Ry :4DD004: 4D* -6.524018028 Ry :4D 004: 4D -6.305915601 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.204061 0.000000 14883.132500 14889.336560 :RTO002: 2 12.226697 0.000000 2355.949912 2368.176609 :RTO003: 3 15.205060 0.000000 304.047035 319.252094 :RTO004: 4 321.398480 0.000000 350518.774542 350840.173023 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7204792 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661228 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058962 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189127 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435512 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7320186 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652068 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061789 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189758 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436292 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007775 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002569 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000515 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000575 :DIS : CHARGE DISTANCE ( 0.0007775 for atom 1 spin 1) 0.0002858 :BIG check (qbig,qrms,qtot) 0.259D-03 0.291D-03 0.286D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73573 DISTAN 0.0001960 :CHARG: CLM CHARGE TOTAL 6.14369 DISTAN 0.0003141 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 86 :INFO : Reduction 0.9992 Expected 0.0300 Next 0.0298 All 0.9990 :INFO : Bounds 0.518D-01 0.200D+00 0.335D+01 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 4.109 RED 0.999 PRED 0.030 NEXT 0.030 :INFO : DMIXM and Projections 0.518D-01 0.298D-01 :DIRP : |BROYD|= 0.501D-05 |PRATT|= 0.157D-03 ANGLE= 74.8 DEGREES :DIRB : |BROYD|= 0.115D-04 |PRATT|= 0.699D-03 ANGLE= 59.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7320196 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652070 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061788 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189757 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436287 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550162 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.920 0.000 0.000 49.920 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.444 0.000 0.000 127.444 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.920 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.444 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.920000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.444000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE482:482. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51459E+00 :EFG001: EFG = 1.57753 *10**21 V / m**2 V20 TOT/SRF= 1.36618 -0.07429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78876 0.00000 0.00000 -0.78876 0.00000 0.00000 0.00000 -0.78876 0.00000 0.00000 -0.78876 0.00000 0.00000 0.00000 1.57753 0.00000 0.00000 1.57753 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33849E+00 :EFG002: EFG = -0.46765 *10**21 V / m**2 V20 TOT/SRF= -0.40500 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23383 0.00000 0.00000 0.23383 0.00000 0.00000 0.00000 0.23383 0.00000 0.00000 0.23383 0.00000 0.00000 0.00000 -0.46765 0.00000 0.00000 -0.46765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66651E+00 :EFG003: EFG = 1.22344 *10**21 V / m**2 V20 TOT/SRF= 1.05953 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61172 0.00000 0.00000 -0.61172 0.00000 0.00000 0.00000 -0.61172 0.00000 0.00000 -0.61172 0.00000 0.00000 0.00000 1.22344 0.00000 0.00000 1.22344 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10448E+00 :EFG004: EFG = 1.14494 *10**21 V / m**2 V20 TOT/SRF= 0.99155 0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57247 0.00000 0.00000 -0.57247 0.00000 0.00000 0.00000 -0.57247 0.00000 0.00000 -0.57247 0.00000 0.00000 0.00000 1.14494 0.00000 0.00000 1.14494 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.747 0.000 0.000 450.747 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.057 0.000 0.000 917.057 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687863E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687863E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808149E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808149E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748388E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748388E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125398E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125398E-02 :DEN : DENSITY INTEGRALS = -15949.629193 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22539 -0.39752 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61730 0.22539 -0.84268 v5,v5c,v5x -1.21197 -0.39752 -0.81444 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35865 1.00390 -0.64525 v5,v5c,v5x 0.35865 1.00390 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3202195 -3.3202195 -3.3151169 -3.3151169 -3.3062884 :EIG00006: -3.3051417 -1.6912148 -1.6737756 -0.7675981 -0.6599713 :EIG00011: -0.5029005 -0.5029005 -0.4782264 -0.4678770 -0.4678770 :EIG00016: -0.3795775 -0.2205225 -0.1127542 0.2688681 0.3081337 :EIG00021: 0.3149547 0.3308576 0.3308576 0.3428174 0.3428174 :EIG00026: 0.3570554 0.3996630 0.4059599 0.4059599 0.4524003 :EIG00031: 0.4524003 0.5160706 0.5489057 0.5802004 0.5840974 :EIG00036: 0.5840974 0.6036280 0.7367605 0.7875454 0.8000877 :EIG00041: 0.8000877 0.8125860 0.8742565 0.8804350 0.8896007 :EIG00046: 0.8896007 0.8990996 0.8990996 0.9009327 0.9025099 :EIG00051: 0.9109322 0.9109322 0.9147503 0.9197124 0.9242922 :EIG00056: 0.9242922 0.9552974 0.9735535 1.0002646 1.0324630 :EIG00061: 1.0560054 1.0890916 1.1239507 1.1239507 1.1248864 :EIG00066: 1.1300616 1.1300616 1.2249005 1.2981611 1.2981611 :EIG00071: 1.3102329 1.3895332 1.4508610 1.4508610 1.4798169 :EIG00076: 1.5033276 1.5181541 1.5732215 1.6777703 1.6777703 :EIG00081: 1.7017353 1.7510304 1.7510304 1.9062243 1.9476952 :EIG00086: 1.9476952 1.9626309 1.9909417 1.9909417 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383468 0.448402 2.00000000 :BAN00029: 29 0.399687 0.452848 2.00000000 :BAN00030: 30 0.424960 0.461864 2.00000000 :BAN00031: 31 0.452400 0.476794 2.00000000 :BAN00032: 32 0.463552 0.521952 2.00000000 :BAN00033: 33 0.490926 0.548906 2.00000000 :BAN00034: 34 0.491884 0.584565 1.99884122 :BAN00035: 35 0.519996 0.584565 1.99788582 :BAN00036: 36 0.529468 0.598710 1.77781287 :BAN00037: 37 0.549909 0.707505 0.12060090 :BAN00038: 38 0.551327 0.738238 0.10485919 :BAN00039: 39 0.626415 0.788336 0.00000000 :BAN00040: 40 0.626845 0.800088 0.00000000 :BAN00041: 41 0.791131 0.877145 0.00000000 :BAN00042: 42 0.812586 0.878309 0.00000000 :BAN00043: 43 0.856770 0.884235 0.00000000 Energy to separate low and high energystates: 0.16454 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08300 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65522 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867646 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3773 6.1080 0.0247 2.0969 4.2804 0.0000 1.2463 1.2979 1.0881 2.4757 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1872 6.0594 -3.2725 0.0907 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4006 0.3179 0.4109 6.0174 0.5054 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.827854 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906827 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6883 0.0983 0.0102 0.5635 1.1249 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0271 -0.1475 0.0179 -0.3341 0.0014 -1.4302 0.0004 -1.9292 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.4136 1.6705 0.4120 0.0969 0.4995 0.0097 0.5057 :VZZ002: EFG INSIDE SPHERE 2 = -0.353375 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418913 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6647 0.1814 -0.5470 0.0310 -0.6225 0.0092 -0.6561 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3252 0.0161 0.3698 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.302202 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446356 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6649 4.7156 -0.4827 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3482 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.145387 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999989 :SUM : SUM OF EIGENVALUES = -40.412375372 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2506683466 = 26.1255234384 sum_i Sigma_oo(i)*n(i)/2= 81.6157626092 *n/2= 81.6209761831 :EORB -0.642423459096 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214940271 Ry :2S 001: 2S -59.142357020 Ry :2PP001: 2P* -50.844330209 Ry :2P 001: 2P -49.926926486 Ry :3S 001: 3S -5.807182973 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.826 0.000 0.000 -400.826 :1S 002: 1S -152.080336232 Ry :2S 002: 2S -11.709566944 Ry :2PP002: 2P* -8.114934683 Ry :2P 002: 2P -8.047619608 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507502745 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.611 0.000 0.000 -789.611 :1S 004: 1S -2844.631620090 Ry :2S 004: 2S -451.615812808 Ry :2PP004: 2P* -425.830114116 Ry :2P 004: 2P -395.464763721 Ry :3S 004: 3S -95.620726955 Ry :3PP004: 3P* -84.754763771 Ry :3P 004: 3P -78.836283045 Ry :3DD004: 3D* -59.814432836 Ry :3D 004: 3D -58.548275657 Ry :4S 004: 4S -18.326881723 Ry :4PP004: 4P* -14.330093600 Ry :4P 004: 4P -13.072357224 Ry :4DD004: 4D* -6.524018704 Ry :4D 004: 4D -6.305916274 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.204060 0.000000 14883.132492 14889.336552 :RTO002: 2 12.226697 0.000000 2355.949913 2368.176609 :RTO003: 3 15.205060 0.000000 304.047035 319.252094 :RTO004: 4 321.398502 0.000000 350518.774535 350840.173037 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7204782 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661208 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058959 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189127 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435518 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7320196 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652070 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061788 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189757 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436287 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007755 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002571 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000514 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000569 :DIS : CHARGE DISTANCE ( 0.0007755 for atom 1 spin 1) 0.0002852 :BIG check (qbig,qrms,qtot) 0.259D-03 0.290D-03 0.285D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73573 DISTAN 0.0001959 :CHARG: CLM CHARGE TOTAL 6.14369 DISTAN 0.0003137 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 87 :INFO : Reduction 0.9991 Expected 0.0298 Next 0.0264 All 0.9987 :INFO : Bounds 0.518D-01 0.200D+00 0.379D+01 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 4.021 RED 0.999 PRED 0.030 NEXT 0.026 :INFO : DMIXM and Projections 0.518D-01 0.264D-01 :DIRP : |BROYD|= 0.153D-04 |PRATT|= 0.153D-03 ANGLE= 75.5 DEGREES :DIRB : |BROYD|= 0.382D-04 |PRATT|= 0.698D-03 ANGLE= 75.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7320263 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652055 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061783 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189752 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436279 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550165 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.921 0.000 0.000 49.921 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.446 0.000 0.000 127.446 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.921 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.446 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.921000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.446000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE483:483. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51459E+00 :EFG001: EFG = 1.57767 *10**21 V / m**2 V20 TOT/SRF= 1.36630 -0.07429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78884 0.00000 0.00000 -0.78884 0.00000 0.00000 0.00000 -0.78884 0.00000 0.00000 -0.78884 0.00000 0.00000 0.00000 1.57767 0.00000 0.00000 1.57767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33849E+00 :EFG002: EFG = -0.46755 *10**21 V / m**2 V20 TOT/SRF= -0.40491 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23378 0.00000 0.00000 0.23378 0.00000 0.00000 0.00000 0.23378 0.00000 0.00000 0.23378 0.00000 0.00000 0.00000 -0.46755 0.00000 0.00000 -0.46755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66651E+00 :EFG003: EFG = 1.22346 *10**21 V / m**2 V20 TOT/SRF= 1.05955 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61173 0.00000 0.00000 -0.61173 0.00000 0.00000 0.00000 -0.61173 0.00000 0.00000 -0.61173 0.00000 0.00000 0.00000 1.22346 0.00000 0.00000 1.22346 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10448E+00 :EFG004: EFG = 1.14497 *10**21 V / m**2 V20 TOT/SRF= 0.99157 0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57249 0.00000 0.00000 -0.57249 0.00000 0.00000 0.00000 -0.57249 0.00000 0.00000 -0.57249 0.00000 0.00000 0.00000 1.14497 0.00000 0.00000 1.14497 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.767 0.000 0.000 450.767 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.066 0.000 0.000 917.066 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687833E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687833E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808180E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808180E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748388E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748388E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125399E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125399E-02 :DEN : DENSITY INTEGRALS = -15949.629098 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22539 -0.39752 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61730 0.22539 -0.84268 v5,v5c,v5x -1.21197 -0.39752 -0.81444 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35865 1.00390 -0.64525 v5,v5c,v5x 0.35865 1.00390 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3202215 -3.3202215 -3.3151189 -3.3151189 -3.3062912 :EIG00006: -3.3051445 -1.6912144 -1.6737752 -0.7675978 -0.6599710 :EIG00011: -0.5029000 -0.5029000 -0.4782261 -0.4678764 -0.4678764 :EIG00016: -0.3795774 -0.2205234 -0.1127549 0.2688679 0.3081329 :EIG00021: 0.3149551 0.3308579 0.3308579 0.3428161 0.3428161 :EIG00026: 0.3570550 0.3996612 0.4059588 0.4059588 0.4524005 :EIG00031: 0.4524005 0.5160688 0.5489039 0.5801992 0.5840956 :EIG00036: 0.5840956 0.6036262 0.7367604 0.7875452 0.8000868 :EIG00041: 0.8000868 0.8125864 0.8742552 0.8804352 0.8896009 :EIG00046: 0.8896009 0.8990998 0.8990998 0.9009330 0.9025100 :EIG00051: 0.9109323 0.9109323 0.9147500 0.9197126 0.9242924 :EIG00056: 0.9242924 0.9552981 0.9735533 1.0002650 1.0324630 :EIG00061: 1.0560060 1.0890913 1.1239506 1.1239506 1.1248866 :EIG00066: 1.1300616 1.1300616 1.2249003 1.2981611 1.2981611 :EIG00071: 1.3102330 1.3895331 1.4508609 1.4508609 1.4798162 :EIG00076: 1.5033273 1.5181538 1.5732218 1.6777699 1.6777699 :EIG00081: 1.7017344 1.7510305 1.7510305 1.9062243 1.9476953 :EIG00086: 1.9476953 1.9626307 1.9909414 1.9909414 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383467 0.448402 2.00000000 :BAN00029: 29 0.399685 0.452848 2.00000000 :BAN00030: 30 0.424960 0.461862 2.00000000 :BAN00031: 31 0.452401 0.476792 2.00000000 :BAN00032: 32 0.463551 0.521950 2.00000000 :BAN00033: 33 0.490925 0.548904 2.00000000 :BAN00034: 34 0.491882 0.584564 1.99884205 :BAN00035: 35 0.519994 0.584564 1.99788769 :BAN00036: 36 0.529466 0.598709 1.77781249 :BAN00037: 37 0.549908 0.707504 0.12059997 :BAN00038: 38 0.551326 0.738238 0.10485780 :BAN00039: 39 0.626413 0.788335 0.00000000 :BAN00040: 40 0.626843 0.800087 0.00000000 :BAN00041: 41 0.791130 0.877146 0.00000000 :BAN00042: 42 0.812586 0.878309 0.00000000 :BAN00043: 43 0.856770 0.884236 0.00000000 Energy to separate low and high energystates: 0.16454 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08299 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65522 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867662 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3773 6.1081 0.0247 2.0969 4.2804 0.0000 1.2463 1.2979 1.0881 2.4757 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1872 6.0594 -3.2725 0.0907 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4006 0.3179 0.4109 6.0174 0.5054 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.827513 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906824 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6883 0.0983 0.0102 0.5635 1.1249 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0271 -0.1475 0.0179 -0.3341 0.0014 -1.4302 0.0004 -1.9292 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.4136 1.6705 0.4120 0.0969 0.4995 0.0097 0.5057 :VZZ002: EFG INSIDE SPHERE 2 = -0.353374 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418913 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6647 0.1814 -0.5470 0.0310 -0.6225 0.0092 -0.6561 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3252 0.0161 0.3698 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.302197 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446354 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6649 4.7156 -0.4827 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3482 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.145423 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.412425037 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2506683466 = 26.1255234384 sum_i Sigma_oo(i)*n(i)/2= 81.6157626092 *n/2= 81.6209761831 :EORB -0.642423459096 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214942646 Ry :2S 001: 2S -59.142359368 Ry :2PP001: 2P* -50.844332553 Ry :2P 001: 2P -49.926928830 Ry :3S 001: 3S -5.807185268 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.841 0.000 0.000 -400.841 :1S 002: 1S -152.080337297 Ry :2S 002: 2S -11.709567699 Ry :2PP002: 2P* -8.114935462 Ry :2P 002: 2P -8.047620385 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507503125 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.619 0.000 0.000 -789.619 :1S 004: 1S -2844.631618900 Ry :2S 004: 2S -451.615811986 Ry :2PP004: 2P* -425.830113215 Ry :2P 004: 2P -395.464762848 Ry :3S 004: 3S -95.620726737 Ry :3PP004: 3P* -84.754763525 Ry :3P 004: 3P -78.836282823 Ry :3DD004: 3D* -59.814432543 Ry :3D 004: 3D -58.548275374 Ry :4S 004: 4S -18.326881727 Ry :4PP004: 4P* -14.330093595 Ry :4P 004: 4P -13.072357213 Ry :4DD004: 4D* -6.524018668 Ry :4D 004: 4D -6.305916235 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.204067 0.000000 14883.132504 14889.336571 :RTO002: 2 12.226699 0.000000 2355.949915 2368.176613 :RTO003: 3 15.205062 0.000000 304.047035 319.252097 :RTO004: 4 321.398511 0.000000 350518.774469 350840.172980 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7204602 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661364 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058930 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189129 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435500 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7320263 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652055 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061783 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189752 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436279 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007890 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002593 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000504 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000580 :DIS : CHARGE DISTANCE ( 0.0007890 for atom 1 spin 1) 0.0002892 :BIG check (qbig,qrms,qtot) 0.263D-03 0.295D-03 0.289D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73574 DISTAN 0.0001958 :CHARG: CLM CHARGE TOTAL 6.14369 DISTAN 0.0003153 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 88 :INFO : Reduction 1.0024 Expected 0.0264 Next 0.0230 All 1.0048 :INFO : Bounds 0.516D-01 0.200D+00 0.434D+01 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 3.940 RED 1.002 PRED 0.026 NEXT 0.023 :INFO : DMIXM and Projections 0.516D-01 0.230D-01 :DIRP : |BROYD|= 0.796D-04 |PRATT|= 0.149D-03 ANGLE= 107.5 DEGREES :DIRB : |BROYD|= 0.143D-03 |PRATT|= 0.698D-03 ANGLE= 123.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7320021 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652056 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061834 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189778 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436321 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550165 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.926 0.000 0.000 49.926 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.447 0.000 0.000 127.447 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.926 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.447 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.926000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.447000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE484:484. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51459E+00 :EFG001: EFG = 1.57529 *10**21 V / m**2 V20 TOT/SRF= 1.36424 -0.07430 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78764 0.00000 0.00000 -0.78764 0.00000 0.00000 0.00000 -0.78764 0.00000 0.00000 -0.78764 0.00000 0.00000 0.00000 1.57529 0.00000 0.00000 1.57529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33849E+00 :EFG002: EFG = -0.46786 *10**21 V / m**2 V20 TOT/SRF= -0.40518 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23393 0.00000 0.00000 0.23393 0.00000 0.00000 0.00000 0.23393 0.00000 0.00000 0.23393 0.00000 0.00000 0.00000 -0.46786 0.00000 0.00000 -0.46786 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66651E+00 :EFG003: EFG = 1.22343 *10**21 V / m**2 V20 TOT/SRF= 1.05952 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61171 0.00000 0.00000 -0.61171 0.00000 0.00000 0.00000 -0.61171 0.00000 0.00000 -0.61171 0.00000 0.00000 0.00000 1.22343 0.00000 0.00000 1.22343 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10448E+00 :EFG004: EFG = 1.14525 *10**21 V / m**2 V20 TOT/SRF= 0.99181 0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57262 0.00000 0.00000 -0.57262 0.00000 0.00000 0.00000 -0.57262 0.00000 0.00000 -0.57262 0.00000 0.00000 0.00000 1.14525 0.00000 0.00000 1.14525 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.800 0.000 0.000 450.800 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.992 0.000 0.000 916.992 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687875E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687875E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2807994E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2807994E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748378E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748378E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125391E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125391E-02 :DEN : DENSITY INTEGRALS = -15949.629424 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22539 -0.39753 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61729 0.22539 -0.84268 v5,v5c,v5x -1.21197 -0.39753 -0.81444 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35864 1.00390 -0.64525 v5,v5c,v5x 0.35864 1.00390 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3202258 -3.3202258 -3.3151233 -3.3151233 -3.3062894 :EIG00006: -3.3051427 -1.6912129 -1.6737737 -0.7675963 -0.6599693 :EIG00011: -0.5028990 -0.5028990 -0.4782247 -0.4678755 -0.4678755 :EIG00016: -0.3795761 -0.2205247 -0.1127561 0.2688673 0.3081324 :EIG00021: 0.3149563 0.3308590 0.3308590 0.3428148 0.3428148 :EIG00026: 0.3570540 0.3996565 0.4059574 0.4059574 0.4524021 :EIG00031: 0.4524021 0.5160687 0.5488988 0.5801993 0.5840942 :EIG00036: 0.5840942 0.6036210 0.7367604 0.7875454 0.8000861 :EIG00041: 0.8000861 0.8125872 0.8742521 0.8804378 0.8896033 :EIG00046: 0.8896033 0.8991022 0.8991022 0.9009354 0.9025122 :EIG00051: 0.9109350 0.9109350 0.9147497 0.9197153 0.9242949 :EIG00056: 0.9242949 0.9552984 0.9735553 1.0002658 1.0324644 :EIG00061: 1.0560066 1.0890908 1.1239502 1.1239502 1.1248873 :EIG00066: 1.1300618 1.1300618 1.2249004 1.2981613 1.2981613 :EIG00071: 1.3102332 1.3895325 1.4508603 1.4508603 1.4798140 :EIG00076: 1.5033258 1.5181534 1.5732219 1.6777690 1.6777690 :EIG00081: 1.7017332 1.7510306 1.7510306 1.9062235 1.9476949 :EIG00086: 1.9476949 1.9626302 1.9909407 1.9909407 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383465 0.448403 2.00000000 :BAN00029: 29 0.399680 0.452849 2.00000000 :BAN00030: 30 0.424961 0.461861 2.00000000 :BAN00031: 31 0.452402 0.476789 2.00000000 :BAN00032: 32 0.463549 0.521950 2.00000000 :BAN00033: 33 0.490924 0.548899 2.00000000 :BAN00034: 34 0.491880 0.584562 1.99884320 :BAN00035: 35 0.519991 0.584562 1.99789018 :BAN00036: 36 0.529465 0.598709 1.77779038 :BAN00037: 37 0.549905 0.707503 0.12060744 :BAN00038: 38 0.551323 0.738237 0.10486467 :BAN00039: 39 0.626410 0.788335 0.00000000 :BAN00040: 40 0.626839 0.800086 0.00000000 :BAN00041: 41 0.791130 0.877148 0.00000000 :BAN00042: 42 0.812587 0.878311 0.00000000 :BAN00043: 43 0.856772 0.884238 0.00000000 Energy to separate low and high energystates: 0.16454 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08299 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65522 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867671 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3773 6.1081 0.0247 2.0969 4.2804 0.0000 1.2463 1.2980 1.0881 2.4757 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1872 6.0594 -3.2725 0.0907 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4006 0.3179 0.4109 6.0174 0.5054 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.829175 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906819 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6883 0.0983 0.0102 0.5635 1.1249 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0271 -0.1475 0.0179 -0.3341 0.0014 -1.4302 0.0004 -1.9292 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.4136 1.6705 0.4120 0.0969 0.4995 0.0097 0.5057 :VZZ002: EFG INSIDE SPHERE 2 = -0.353241 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418909 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6647 0.1814 -0.5470 0.0310 -0.6225 0.0092 -0.6561 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3252 0.0161 0.3698 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.302220 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446352 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6649 4.7156 -0.4827 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3482 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.145530 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.412460723 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2506683466 = 26.1255234384 sum_i Sigma_oo(i)*n(i)/2= 81.6157626092 *n/2= 81.6209761831 :EORB -0.642423459096 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214939739 Ry :2S 001: 2S -59.142359420 Ry :2PP001: 2P* -50.844332226 Ry :2P 001: 2P -49.926928538 Ry :3S 001: 3S -5.807187517 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.869 0.000 0.000 -400.869 :1S 002: 1S -152.080332031 Ry :2S 002: 2S -11.709565284 Ry :2PP002: 2P* -8.114932821 Ry :2P 002: 2P -8.047617756 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507499569 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.552 0.000 0.000 -789.552 :1S 004: 1S -2844.631618626 Ry :2S 004: 2S -451.615810426 Ry :2PP004: 2P* -425.830111929 Ry :2P 004: 2P -395.464761466 Ry :3S 004: 3S -95.620723167 Ry :3PP004: 3P* -84.754760047 Ry :3P 004: 3P -78.836279269 Ry :3DD004: 3D* -59.814429217 Ry :3D 004: 3D -58.548272017 Ry :4S 004: 4S -18.326877857 Ry :4PP004: 4P* -14.330089788 Ry :4P 004: 4P -13.072353465 Ry :4DD004: 4D* -6.524015093 Ry :4D 004: 4D -6.305912683 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.204073 0.000000 14883.132285 14889.336358 :RTO002: 2 12.226685 0.000000 2355.949908 2368.176593 :RTO003: 3 15.205053 0.000000 304.047034 319.252087 :RTO004: 4 321.398388 0.000000 350518.774601 350840.172989 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7204633 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661458 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058885 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189086 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435479 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7320021 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652056 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061834 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189778 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436321 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007951 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002678 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000570 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000612 :DIS : CHARGE DISTANCE ( 0.0007951 for atom 1 spin 1) 0.0002953 :BIG check (qbig,qrms,qtot) 0.265D-03 0.298D-03 0.295D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73566 DISTAN 0.0001985 :CHARG: CLM CHARGE TOTAL 6.14369 DISTAN 0.0003189 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 89 :INFO : Reduction 1.0126 Expected 0.0230 Next 0.0226 All 1.0116 :INFO : Bounds 0.510D-01 0.200D+00 0.442D+01 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 3.863 RED 1.013 PRED 0.023 NEXT 0.023 :INFO : DMIXM and Projections 0.510D-01 0.226D-01 :DIRP : |BROYD|= 0.199D-04 |PRATT|= 0.147D-03 ANGLE= 105.1 DEGREES :DIRB : |BROYD|= 0.345D-04 |PRATT|= 0.697D-03 ANGLE= 109.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7319965 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652069 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061846 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189784 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436318 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550165 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.931 0.000 0.000 49.931 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.440 0.000 0.000 127.440 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.931 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.440 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.931000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.440000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE485:485. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51459E+00 :EFG001: EFG = 1.57497 *10**21 V / m**2 V20 TOT/SRF= 1.36396 -0.07430 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78748 0.00000 0.00000 -0.78748 0.00000 0.00000 0.00000 -0.78748 0.00000 0.00000 -0.78748 0.00000 0.00000 0.00000 1.57497 0.00000 0.00000 1.57497 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33849E+00 :EFG002: EFG = -0.46793 *10**21 V / m**2 V20 TOT/SRF= -0.40524 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23396 0.00000 0.00000 0.23396 0.00000 0.00000 0.00000 0.23396 0.00000 0.00000 0.23396 0.00000 0.00000 0.00000 -0.46793 0.00000 0.00000 -0.46793 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66651E+00 :EFG003: EFG = 1.22343 *10**21 V / m**2 V20 TOT/SRF= 1.05952 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61171 0.00000 0.00000 -0.61171 0.00000 0.00000 0.00000 -0.61171 0.00000 0.00000 -0.61171 0.00000 0.00000 0.00000 1.22343 0.00000 0.00000 1.22343 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10448E+00 :EFG004: EFG = 1.14528 *10**21 V / m**2 V20 TOT/SRF= 0.99185 0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57264 0.00000 0.00000 -0.57264 0.00000 0.00000 0.00000 -0.57264 0.00000 0.00000 -0.57264 0.00000 0.00000 0.00000 1.14528 0.00000 0.00000 1.14528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.804 0.000 0.000 450.804 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.011 0.000 0.000 917.011 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687894E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687894E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2807967E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2807967E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748376E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748376E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125392E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125392E-02 :DEN : DENSITY INTEGRALS = -15949.629345 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22539 -0.39753 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61729 0.22539 -0.84268 v5,v5c,v5x -1.21197 -0.39753 -0.81444 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35864 1.00389 -0.64525 v5,v5c,v5x 0.35864 1.00389 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3202249 -3.3202249 -3.3151223 -3.3151223 -3.3062877 :EIG00006: -3.3051410 -1.6912138 -1.6737746 -0.7675968 -0.6599697 :EIG00011: -0.5028999 -0.5028999 -0.4782255 -0.4678764 -0.4678764 :EIG00016: -0.3795767 -0.2205245 -0.1127556 0.2688672 0.3081329 :EIG00021: 0.3149558 0.3308585 0.3308585 0.3428155 0.3428155 :EIG00026: 0.3570540 0.3996571 0.4059579 0.4059579 0.4524016 :EIG00031: 0.4524016 0.5160698 0.5488996 0.5802001 0.5840951 :EIG00036: 0.5840951 0.6036218 0.7367604 0.7875453 0.8000868 :EIG00041: 0.8000868 0.8125867 0.8742525 0.8804367 0.8896022 :EIG00046: 0.8896022 0.8991012 0.8991012 0.9009344 0.9025114 :EIG00051: 0.9109339 0.9109339 0.9147495 0.9197143 0.9242938 :EIG00056: 0.9242938 0.9552977 0.9735545 1.0002652 1.0324639 :EIG00061: 1.0560059 1.0890907 1.1239500 1.1239500 1.1248872 :EIG00066: 1.1300613 1.1300613 1.2249002 1.2981612 1.2981612 :EIG00071: 1.3102330 1.3895323 1.4508602 1.4508602 1.4798143 :EIG00076: 1.5033260 1.5181536 1.5732215 1.6777689 1.6777689 :EIG00081: 1.7017333 1.7510303 1.7510303 1.9062234 1.9476948 :EIG00086: 1.9476948 1.9626300 1.9909405 1.9909405 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383465 0.448403 2.00000000 :BAN00029: 29 0.399681 0.452849 2.00000000 :BAN00030: 30 0.424961 0.461862 2.00000000 :BAN00031: 31 0.452402 0.476789 2.00000000 :BAN00032: 32 0.463550 0.521951 2.00000000 :BAN00033: 33 0.490925 0.548900 2.00000000 :BAN00034: 34 0.491881 0.584563 1.99884317 :BAN00035: 35 0.519992 0.584563 1.99789009 :BAN00036: 36 0.529466 0.598710 1.77779099 :BAN00037: 37 0.549905 0.707504 0.12060921 :BAN00038: 38 0.551324 0.738237 0.10486654 :BAN00039: 39 0.626411 0.788335 0.00000000 :BAN00040: 40 0.626840 0.800087 0.00000000 :BAN00041: 41 0.791130 0.877147 0.00000000 :BAN00042: 42 0.812587 0.878310 0.00000000 :BAN00043: 43 0.856771 0.884237 0.00000000 Energy to separate low and high energystates: 0.16454 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08300 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65522 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867664 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3773 6.1081 0.0247 2.0969 4.2804 0.0000 1.2463 1.2980 1.0881 2.4757 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1872 6.0594 -3.2725 0.0907 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4006 0.3179 0.4109 6.0174 0.5054 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.829429 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906820 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6883 0.0983 0.0102 0.5635 1.1249 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0271 -0.1475 0.0179 -0.3341 0.0014 -1.4302 0.0004 -1.9292 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.4136 1.6705 0.4120 0.0969 0.4995 0.0097 0.5057 :VZZ002: EFG INSIDE SPHERE 2 = -0.353231 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418908 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6647 0.1814 -0.5470 0.0310 -0.6225 0.0092 -0.6561 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3252 0.0161 0.3698 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.302219 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446354 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6649 4.7156 -0.4827 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3482 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.145544 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.412449243 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2506683466 = 26.1255234384 sum_i Sigma_oo(i)*n(i)/2= 81.6157626092 *n/2= 81.6209761831 :EORB -0.642423459096 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214937784 Ry :2S 001: 2S -59.142357709 Ry :2PP001: 2P* -50.844330477 Ry :2P 001: 2P -49.926926792 Ry :3S 001: 3S -5.807186268 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.872 0.000 0.000 -400.872 :1S 002: 1S -152.080330583 Ry :2S 002: 2S -11.709564168 Ry :2PP002: 2P* -8.114931679 Ry :2P 002: 2P -8.047616614 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507499563 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.567 0.000 0.000 -789.567 :1S 004: 1S -2844.631620906 Ry :2S 004: 2S -451.615812514 Ry :2PP004: 2P* -425.830114058 Ry :2P 004: 2P -395.464763580 Ry :3S 004: 3S -95.620724906 Ry :3PP004: 3P* -84.754761803 Ry :3P 004: 3P -78.836281007 Ry :3DD004: 3D* -59.814431002 Ry :3D 004: 3D -58.548273796 Ry :4S 004: 4S -18.326879207 Ry :4PP004: 4P* -14.330091125 Ry :4P 004: 4P -13.072354783 Ry :4DD004: 4D* -6.524016376 Ry :4D 004: 4D -6.305913959 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.204071 0.000000 14883.132211 14889.336282 :RTO002: 2 12.226680 0.000000 2355.949909 2368.176589 :RTO003: 3 15.205051 0.000000 304.047034 319.252085 :RTO004: 4 321.398417 0.000000 350518.774671 350840.173088 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7204730 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661389 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058887 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189082 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435502 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7319965 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652069 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061846 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189784 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436318 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007880 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002686 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000580 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000596 :DIS : CHARGE DISTANCE ( 0.0007880 for atom 1 spin 1) 0.0002936 :BIG check (qbig,qrms,qtot) 0.263D-03 0.296D-03 0.294D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73564 DISTAN 0.0001990 :CHARG: CLM CHARGE TOTAL 6.14369 DISTAN 0.0003183 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 90 :INFO : Reduction 1.0003 Expected 0.0226 Next 0.4195 All 0.9984 :INFO : Bounds 0.511D-01 0.200D+00 0.238D+00 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 4.234 RED 1.000 PRED 0.023 NEXT 0.420 :INFO : DMIXM and Projections 0.511D-01 0.420D+00 :DIRP : |BROYD|= 0.324D-02 |PRATT|= 0.162D-03 ANGLE= 62.4 DEGREES :DIRB : |BROYD|= 0.736D-02 |PRATT|= 0.700D-03 ANGLE= 45.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7326649 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652668 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059735 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188997 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435276 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550163 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.932 0.000 0.000 49.932 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.444 0.000 0.000 127.444 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.932 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.444 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.932000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.444000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE486:486. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51468E+00 :EFG001: EFG = 1.67811 *10**21 V / m**2 V20 TOT/SRF= 1.45329 -0.07390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83905 0.00000 0.00000 -0.83905 0.00000 0.00000 0.00000 -0.83905 0.00000 0.00000 -0.83905 0.00000 0.00000 0.00000 1.67811 0.00000 0.00000 1.67811 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33851E+00 :EFG002: EFG = -0.45867 *10**21 V / m**2 V20 TOT/SRF= -0.39722 -0.05004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22933 0.00000 0.00000 0.22933 0.00000 0.00000 0.00000 0.22933 0.00000 0.00000 0.22933 0.00000 0.00000 0.00000 -0.45867 0.00000 0.00000 -0.45867 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66656E+00 :EFG003: EFG = 1.22444 *10**21 V / m**2 V20 TOT/SRF= 1.06040 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61222 0.00000 0.00000 -0.61222 0.00000 0.00000 0.00000 -0.61222 0.00000 0.00000 -0.61222 0.00000 0.00000 0.00000 1.22444 0.00000 0.00000 1.22444 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10451E+00 :EFG004: EFG = 1.13055 *10**21 V / m**2 V20 TOT/SRF= 0.97909 0.00539 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56528 0.00000 0.00000 -0.56528 0.00000 0.00000 0.00000 -0.56528 0.00000 0.00000 -0.56528 0.00000 0.00000 0.00000 1.13055 0.00000 0.00000 1.13055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.913 0.000 0.000 449.913 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.809 0.000 0.000 917.809 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688746E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688746E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818163E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818163E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749064E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749064E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125744E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125744E-02 :DEN : DENSITY INTEGRALS = -15949.622536 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22536 -0.39736 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61734 0.22536 -0.84270 v5,v5c,v5x -1.21184 -0.39736 -0.81448 :VZERY:v0,v0c,v0x -0.76722 0.00000 -0.76722 v5,v5c,v5x -0.76722 0.00000 -0.76722 :VZERX:v0,v0c,v0x 0.35872 1.00402 -0.64529 v5,v5c,v5x 0.35872 1.00402 -0.64529 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3200578 -3.3200578 -3.3149552 -3.3149552 -3.3063881 :EIG00006: -3.3052416 -1.6912245 -1.6737863 -0.7676031 -0.6599765 :EIG00011: -0.5028965 -0.5028965 -0.4782383 -0.4678742 -0.4678742 :EIG00016: -0.3795864 -0.2204968 -0.1127424 0.2689094 0.3081357 :EIG00021: 0.3149579 0.3308607 0.3308607 0.3428364 0.3428364 :EIG00026: 0.3571073 0.3998313 0.4059874 0.4059874 0.4523976 :EIG00031: 0.4523976 0.5160419 0.5490969 0.5801749 0.5841248 :EIG00036: 0.5841248 0.6038144 0.7367641 0.7875372 0.8000877 :EIG00041: 0.8000877 0.8125661 0.8743660 0.8804034 0.8895722 :EIG00046: 0.8895722 0.8990611 0.8990611 0.9008957 0.9024751 :EIG00051: 0.9108901 0.9108901 0.9147571 0.9196711 0.9242590 :EIG00056: 0.9242590 0.9553099 0.9735259 1.0002647 1.0324342 :EIG00061: 1.0560150 1.0891130 1.1239729 1.1239729 1.1248748 :EIG00066: 1.1300722 1.1300722 1.2249106 1.2981615 1.2981615 :EIG00071: 1.3102322 1.3895546 1.4508854 1.4508854 1.4798664 :EIG00076: 1.5033454 1.5181599 1.5732336 1.6778019 1.6778019 :EIG00081: 1.7017677 1.7510447 1.7510447 1.9062451 1.9477085 :EIG00086: 1.9477085 1.9626479 1.9909612 1.9909612 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383536 0.448405 2.00000000 :BAN00029: 29 0.399855 0.452850 2.00000000 :BAN00030: 30 0.424959 0.461896 2.00000000 :BAN00031: 31 0.452398 0.476899 2.00000000 :BAN00032: 32 0.463585 0.521922 2.00000000 :BAN00033: 33 0.490945 0.549097 2.00000000 :BAN00034: 34 0.491951 0.584593 1.99879682 :BAN00035: 35 0.520076 0.584593 1.99779137 :BAN00036: 36 0.529493 0.598684 1.77856765 :BAN00037: 37 0.550010 0.707529 0.12028543 :BAN00038: 38 0.551415 0.738251 0.10455873 :BAN00039: 39 0.626521 0.788332 0.00000000 :BAN00040: 40 0.626950 0.800088 0.00000000 :BAN00041: 41 0.791130 0.877117 0.00000000 :BAN00042: 42 0.812566 0.878279 0.00000000 :BAN00043: 43 0.856747 0.884206 0.00000000 Energy to separate low and high energystates: 0.16460 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08299 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65525 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867284 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3773 6.1077 0.0247 2.0969 4.2804 0.0000 1.2470 1.2973 1.0874 2.4760 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1872 6.0594 -3.2725 0.0906 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4006 0.3179 0.4110 6.0171 0.5055 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.758260 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907061 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6885 0.0983 0.0102 0.5636 1.1249 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0271 -0.1474 0.0178 -0.3342 0.0014 -1.4303 0.0004 -1.9295 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4136 1.6707 0.4120 0.0969 0.4995 0.0097 0.5058 :VZZ002: EFG INSIDE SPHERE 2 = -0.357528 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418990 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6647 0.1814 -0.5470 0.0310 -0.6225 0.0092 -0.6561 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3116 0.3252 0.0161 0.3699 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.301749 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446383 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6649 4.7156 -0.4827 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3482 0.3605 0.3464 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.141759 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.410319831 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2506683466 = 26.1255234384 sum_i Sigma_oo(i)*n(i)/2= 81.6157626092 *n/2= 81.6209761831 :EORB -0.642423459096 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215054984 Ry :2S 001: 2S -59.142376719 Ry :2PP001: 2P* -50.844362760 Ry :2P 001: 2P -49.926957860 Ry :3S 001: 3S -5.807109613 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.182 0.000 0.000 -400.182 :1S 002: 1S -152.080530690 Ry :2S 002: 2S -11.709686959 Ry :2PP002: 2P* -8.115060581 Ry :2P 002: 2P -8.047745194 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507563450 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.487 0.000 0.000 -790.487 :1S 004: 1S -2844.631626772 Ry :2S 004: 2S -451.615844184 Ry :2PP004: 2P* -425.830140284 Ry :2P 004: 2P -395.464791730 Ry :3S 004: 3S -95.620795217 Ry :3PP004: 3P* -84.754830395 Ry :3P 004: 3P -78.836350959 Ry :3DD004: 3D* -59.814496745 Ry :3D 004: 3D -58.548340120 Ry :4S 004: 4S -18.326949113 Ry :4PP004: 4P* -14.330159409 Ry :4P 004: 4P -13.072421402 Ry :4DD004: 4D* -6.524078535 Ry :4D 004: 4D -6.305975499 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203896 0.000000 14883.142102 14889.345999 :RTO002: 2 12.227361 0.000000 2355.950040 2368.177401 :RTO003: 3 15.205297 0.000000 304.047088 319.252385 :RTO004: 4 321.401367 0.000000 350518.772194 350840.173561 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7205291 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657585 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061305 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189897 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435793 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7326649 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652668 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059735 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188997 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435276 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005063 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001388 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001155 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001022 :DIS : CHARGE DISTANCE ( 0.0005063 for atom 1 spin 1) 0.0002157 :BIG check (qbig,qrms,qtot) 0.169D-03 0.193D-03 0.216D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73861 DISTAN 0.0002072 :CHARG: CLM CHARGE TOTAL 6.14369 DISTAN 0.0001698 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 91 :INFO : Reduction 0.8274 Expected 0.4195 Next 0.9226 All 0.5687 :INFO : Bounds 0.898D-01 0.200D+00 0.108D+00 0.898D-01 :DIRM : MEMORY 8/8 RESCALE 4.025 RED 0.827 PRED 0.420 NEXT 0.923 :INFO : DMIXM and Projections 0.898D-01 0.923D+00 :DIRP : |BROYD|= 0.368D-03 |PRATT|= 0.281D-03 ANGLE= 46.3 DEGREES :DIRB : |BROYD|= 0.103D-02 |PRATT|= 0.698D-03 ANGLE= 46.5 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7325040 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8653174 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059860 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189131 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435315 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550171 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.731 0.000 0.000 49.731 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.322 0.000 0.000 127.322 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.731 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.322 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.731000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.322000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE487:487. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51472E+00 :EFG001: EFG = 1.68247 *10**21 V / m**2 V20 TOT/SRF= 1.45706 -0.07382 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84124 0.00000 0.00000 -0.84124 0.00000 0.00000 0.00000 -0.84124 0.00000 0.00000 -0.84124 0.00000 0.00000 0.00000 1.68247 0.00000 0.00000 1.68247 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33852E+00 :EFG002: EFG = -0.45858 *10**21 V / m**2 V20 TOT/SRF= -0.39714 -0.05008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22929 0.00000 0.00000 0.22929 0.00000 0.00000 0.00000 0.22929 0.00000 0.00000 0.22929 0.00000 0.00000 0.00000 -0.45858 0.00000 0.00000 -0.45858 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66653E+00 :EFG003: EFG = 1.22424 *10**21 V / m**2 V20 TOT/SRF= 1.06022 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61212 0.00000 0.00000 -0.61212 0.00000 0.00000 0.00000 -0.61212 0.00000 0.00000 -0.61212 0.00000 0.00000 0.00000 1.22424 0.00000 0.00000 1.22424 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10449E+00 :EFG004: EFG = 1.13036 *10**21 V / m**2 V20 TOT/SRF= 0.97892 0.00537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56518 0.00000 0.00000 -0.56518 0.00000 0.00000 0.00000 -0.56518 0.00000 0.00000 -0.56518 0.00000 0.00000 0.00000 1.13036 0.00000 0.00000 1.13036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.692 0.000 0.000 449.692 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.199 0.000 0.000 918.199 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689318E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689318E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819019E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819019E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749136E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749136E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125787E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125787E-02 :DEN : DENSITY INTEGRALS = -15949.624449 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22534 -0.39728 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61736 0.22534 -0.84270 v5,v5c,v5x -1.21177 -0.39728 -0.81448 :VZERY:v0,v0c,v0x -0.76722 0.00000 -0.76722 v5,v5c,v5x -0.76722 0.00000 -0.76722 :VZERX:v0,v0c,v0x 0.35871 1.00401 -0.64529 v5,v5c,v5x 0.35871 1.00401 -0.64529 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3199671 -3.3199671 -3.3148654 -3.3148654 -3.3063132 :EIG00006: -3.3051669 -1.6912473 -1.6738089 -0.7676235 -0.6599974 :EIG00011: -0.5029212 -0.5029212 -0.4782570 -0.4678986 -0.4678986 :EIG00016: -0.3796011 -0.2204730 -0.1127202 0.2689165 0.3081634 :EIG00021: 0.3149354 0.3308435 0.3308435 0.3428785 0.3428785 :EIG00026: 0.3571233 0.3999074 0.4060199 0.4060199 0.4523811 :EIG00031: 0.4523811 0.5160970 0.5491839 0.5802152 0.5841846 :EIG00036: 0.5841846 0.6039023 0.7367668 0.7875402 0.8001229 :EIG00041: 0.8001229 0.8125520 0.8744213 0.8803794 0.8895487 :EIG00046: 0.8895487 0.8990420 0.8990420 0.9008743 0.9024596 :EIG00051: 0.9108708 0.9108708 0.9147616 0.9196519 0.9242365 :EIG00056: 0.9242365 0.9552874 0.9735168 1.0002484 1.0324240 :EIG00061: 1.0559911 1.0891166 1.1239749 1.1239749 1.1248667 :EIG00066: 1.1300661 1.1300661 1.2249101 1.2981593 1.2981593 :EIG00071: 1.3102245 1.3895588 1.4508880 1.4508880 1.4798947 :EIG00076: 1.5033560 1.5181717 1.5732218 1.6778126 1.6778126 :EIG00081: 1.7017888 1.7510372 1.7510372 1.9062466 1.9477070 :EIG00086: 1.9477070 1.9626492 1.9909656 1.9909656 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383576 0.448397 2.00000000 :BAN00029: 29 0.399931 0.452835 2.00000000 :BAN00030: 30 0.424954 0.461952 2.00000000 :BAN00031: 31 0.452381 0.476970 2.00000000 :BAN00032: 32 0.463642 0.521979 2.00000000 :BAN00033: 33 0.490984 0.549184 2.00000000 :BAN00034: 34 0.492019 0.584651 1.99877327 :BAN00035: 35 0.520148 0.584651 1.99773932 :BAN00036: 36 0.529550 0.598719 1.77863600 :BAN00037: 37 0.550058 0.707562 0.12028193 :BAN00038: 38 0.551466 0.738259 0.10456947 :BAN00039: 39 0.626598 0.788356 0.00000000 :BAN00040: 40 0.627027 0.800123 0.00000000 :BAN00041: 41 0.791162 0.877094 0.00000000 :BAN00042: 42 0.812552 0.878255 0.00000000 :BAN00043: 43 0.856736 0.884191 0.00000000 Energy to separate low and high energystates: 0.16464 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08304 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65490 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868241 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3770 6.1089 0.0247 2.0968 4.2803 0.0000 1.2479 1.2949 1.0875 2.4785 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1872 6.0593 -3.2724 0.0906 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4006 0.3177 0.4107 6.0183 0.5055 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.639031 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906790 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6882 0.0983 0.0102 0.5636 1.1246 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0271 -0.1474 0.0178 -0.3342 0.0014 -1.4301 0.0004 -1.9294 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.4136 1.6704 0.4120 0.0969 0.4996 0.0097 0.5059 :VZZ002: EFG INSIDE SPHERE 2 = -0.371134 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418928 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6647 0.1814 -0.5470 0.0310 -0.6225 0.0092 -0.6561 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3116 0.3252 0.0161 0.3699 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.299744 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446255 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6650 4.7156 -0.4827 0.0204 -0.5300 0.0062 -0.5544 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3481 0.3604 0.3465 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.131993 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.409828138 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2625662736 = 26.126694103 sum_i Sigma_oo(i)*n(i)/2= 81.6230703698 *n/2= 81.6341596743 :EORB -0.642612433558 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214919384 Ry :2S 001: 2S -59.142256198 Ry :2PP001: 2P* -50.844240096 Ry :2P 001: 2P -49.926835395 Ry :3S 001: 3S -5.807019862 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.077 0.000 0.000 -400.077 :1S 002: 1S -152.080492193 Ry :2S 002: 2S -11.709659580 Ry :2PP002: 2P* -8.115032325 Ry :2P 002: 2P -8.047716979 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507571853 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.822 0.000 0.000 -790.822 :1S 004: 1S -2844.631686369 Ry :2S 004: 2S -451.615893936 Ry :2PP004: 2P* -425.830192159 Ry :2P 004: 2P -395.464842857 Ry :3S 004: 3S -95.620828109 Ry :3PP004: 3P* -84.754864088 Ry :3P 004: 3P -78.836383903 Ry :3DD004: 3D* -59.814531794 Ry :3D 004: 3D -58.548374887 Ry :4S 004: 4S -18.326971688 Ry :4PP004: 4P* -14.330181956 Ry :4P 004: 4P -13.072443750 Ry :4DD004: 4D* -6.524100797 Ry :4D 004: 4D -6.305997712 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203939 0.000000 14883.140974 14889.344913 :RTO002: 2 12.227762 0.000000 2355.949997 2368.177759 :RTO003: 3 15.205247 0.000000 304.047077 319.252324 :RTO004: 4 321.400593 0.000000 350518.774460 350840.175054 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195352 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667155 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058590 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189285 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434515 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7325040 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8653174 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059860 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189131 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435315 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013091 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001466 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000632 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001236 :DIS : CHARGE DISTANCE ( 0.0013091 for atom 1 spin 1) 0.0004106 :BIG check (qbig,qrms,qtot) 0.436D-03 0.468D-03 0.411D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73835 DISTAN 0.0002501 :CHARG: CLM CHARGE TOTAL 6.14369 DISTAN 0.0003984 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 92 :INFO : Reduction 1.8654 Expected 0.9226 Next 0.4311 All 2.2017 :INFO : Bounds 0.449D-01 0.200D+00 0.232D+00 0.449D-01 :DIRM : MEMORY 8/8 RESCALE 4.022 RED 1.865 PRED 0.923 NEXT 0.431 :INFO : DMIXM and Projections 0.449D-01 0.431D+00 :DIRP : |BROYD|= 0.500D-03 |PRATT|= 0.170D-03 ANGLE= 126.8 DEGREES :DIRB : |BROYD|= 0.767D-03 |PRATT|= 0.769D-03 ANGLE= 123.7 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7326849 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652874 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059566 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188944 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435192 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551444 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.615 0.000 0.000 49.615 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.377 0.000 0.000 127.377 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.615 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.377 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.615000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.377000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE488:488. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51469E+00 :EFG001: EFG = 1.68889 *10**21 V / m**2 V20 TOT/SRF= 1.46262 -0.07385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84445 0.00000 0.00000 -0.84445 0.00000 0.00000 0.00000 -0.84445 0.00000 0.00000 -0.84445 0.00000 0.00000 0.00000 1.68889 0.00000 0.00000 1.68889 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33851E+00 :EFG002: EFG = -0.45724 *10**21 V / m**2 V20 TOT/SRF= -0.39598 -0.05003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22862 0.00000 0.00000 0.22862 0.00000 0.00000 0.00000 0.22862 0.00000 0.00000 0.22862 0.00000 0.00000 0.00000 -0.45724 0.00000 0.00000 -0.45724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66655E+00 :EFG003: EFG = 1.22461 *10**21 V / m**2 V20 TOT/SRF= 1.06054 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61230 0.00000 0.00000 -0.61230 0.00000 0.00000 0.00000 -0.61230 0.00000 0.00000 -0.61230 0.00000 0.00000 0.00000 1.22461 0.00000 0.00000 1.22461 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10451E+00 :EFG004: EFG = 1.12940 *10**21 V / m**2 V20 TOT/SRF= 0.97809 0.00539 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56470 0.00000 0.00000 -0.56470 0.00000 0.00000 0.00000 -0.56470 0.00000 0.00000 -0.56470 0.00000 0.00000 0.00000 1.12940 0.00000 0.00000 1.12940 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.790 0.000 0.000 449.790 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.951 0.000 0.000 917.951 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689032E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689032E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819620E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819620E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749127E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749127E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125773E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125773E-02 :DEN : DENSITY INTEGRALS = -15949.623227 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22536 -0.39733 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61735 0.22536 -0.84271 v5,v5c,v5x -1.21181 -0.39733 -0.81448 :VZERY:v0,v0c,v0x -0.76722 0.00000 -0.76722 v5,v5c,v5x -0.76722 0.00000 -0.76722 :VZERX:v0,v0c,v0x 0.35873 1.00403 -0.64530 v5,v5c,v5x 0.35873 1.00403 -0.64530 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3200151 -3.3200151 -3.3149124 -3.3149124 -3.3063794 :EIG00006: -3.3052329 -1.6912295 -1.6737913 -0.7676078 -0.6599815 :EIG00011: -0.5029007 -0.5029007 -0.4782430 -0.4678784 -0.4678784 :EIG00016: -0.3795900 -0.2204887 -0.1127356 0.2689159 0.3081426 :EIG00021: 0.3149535 0.3308575 0.3308575 0.3428492 0.3428492 :EIG00026: 0.3571171 0.3998689 0.4059984 0.4059984 0.4523941 :EIG00031: 0.4523941 0.5160532 0.5491409 0.5801830 0.5841428 :EIG00036: 0.5841428 0.6038581 0.7367656 0.7875384 0.8000975 :EIG00041: 0.8000975 0.8125625 0.8743921 0.8803969 0.8895663 :EIG00046: 0.8895663 0.8990549 0.8990549 0.9008893 0.9024699 :EIG00051: 0.9108836 0.9108836 0.9147588 0.9196646 0.9242530 :EIG00056: 0.9242530 0.9553069 0.9735230 1.0002620 1.0324307 :EIG00061: 1.0560115 1.0891168 1.1239762 1.1239762 1.1248723 :EIG00066: 1.1300725 1.1300725 1.2249115 1.2981619 1.2981619 :EIG00071: 1.3102313 1.3895582 1.4508889 1.4508889 1.4798791 :EIG00076: 1.5033498 1.5181633 1.5732321 1.6778079 1.6778079 :EIG00081: 1.7017754 1.7510450 1.7510450 1.9062489 1.9477099 :EIG00086: 1.9477099 1.9626496 1.9909644 1.9909644 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383553 0.448404 2.00000000 :BAN00029: 29 0.399893 0.452847 2.00000000 :BAN00030: 30 0.424959 0.461914 2.00000000 :BAN00031: 31 0.452394 0.476929 2.00000000 :BAN00032: 32 0.463603 0.521934 2.00000000 :BAN00033: 33 0.490957 0.549141 2.00000000 :BAN00034: 34 0.491976 0.584610 1.99878684 :BAN00035: 35 0.520104 0.584610 1.99776985 :BAN00036: 36 0.529510 0.598691 1.77866552 :BAN00037: 37 0.550034 0.707541 0.12024956 :BAN00038: 38 0.551438 0.738255 0.10452823 :BAN00039: 39 0.626553 0.788339 0.00000000 :BAN00040: 40 0.626982 0.800097 0.00000000 :BAN00041: 41 0.791139 0.877111 0.00000000 :BAN00042: 42 0.812562 0.878272 0.00000000 :BAN00043: 43 0.856744 0.884201 0.00000000 Energy to separate low and high energystates: 0.16462 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08300 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868562 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3770 6.1092 0.0247 2.0968 4.2803 0.0000 1.2480 1.2949 1.0875 2.4787 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1872 6.0593 -3.2724 0.0906 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4006 0.3177 0.4107 6.0186 0.5054 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.632070 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906737 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6882 0.0983 0.0102 0.5636 1.1246 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0271 -0.1474 0.0178 -0.3342 0.0014 -1.4303 0.0004 -1.9295 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.4136 1.6703 0.4120 0.0969 0.4995 0.0097 0.5058 :VZZ002: EFG INSIDE SPHERE 2 = -0.371267 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418926 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6647 0.1814 -0.5470 0.0310 -0.6225 0.0092 -0.6561 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3116 0.3252 0.0161 0.3699 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.299731 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446203 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6649 4.7156 -0.4827 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3481 0.3604 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.132221 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.410774463 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2625662736 = 26.126694103 sum_i Sigma_oo(i)*n(i)/2= 81.6230703698 *n/2= 81.6341596743 :EORB -0.642612433558 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215031412 Ry :2S 001: 2S -59.142345237 Ry :2PP001: 2P* -50.844332210 Ry :2P 001: 2P -49.926927228 Ry :3S 001: 3S -5.807077523 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.097 0.000 0.000 -400.097 :1S 002: 1S -152.080537632 Ry :2S 002: 2S -11.709690601 Ry :2PP002: 2P* -8.115064478 Ry :2P 002: 2P -8.047749076 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507569927 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.625 0.000 0.000 -790.625 :1S 004: 1S -2844.631628282 Ry :2S 004: 2S -451.615847827 Ry :2PP004: 2P* -425.830143475 Ry :2P 004: 2P -395.464795081 Ry :3S 004: 3S -95.620802257 Ry :3PP004: 3P* -84.754837279 Ry :3P 004: 3P -78.836357979 Ry :3DD004: 3D* -59.814503366 Ry :3D 004: 3D -58.548346796 Ry :4S 004: 4S -18.326957186 Ry :4PP004: 4P* -14.330167409 Ry :4P 004: 4P -13.072429346 Ry :4DD004: 4D* -6.524086275 Ry :4D 004: 4D -6.305983215 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.204013 0.000000 14883.142736 14889.346749 :RTO002: 2 12.227867 0.000000 2355.950033 2368.177900 :RTO003: 3 15.205299 0.000000 304.047089 319.252388 :RTO004: 4 321.400554 0.000000 350518.771830 350840.172384 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7191077 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670365 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058067 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189264 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433987 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7326849 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652874 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059566 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188944 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435192 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014103 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001734 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000885 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001581 :DIS : CHARGE DISTANCE ( 0.0014103 for atom 1 spin 1) 0.0004576 :BIG check (qbig,qrms,qtot) 0.470D-03 0.506D-03 0.458D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73884 DISTAN 0.0002791 :CHARG: CLM CHARGE TOTAL 6.14369 DISTAN 0.0003836 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 93 :INFO : Reduction 1.0420 Expected 0.4311 Next 0.4424 All 0.9706 :INFO : Bounds 0.463D-01 0.200D+00 0.226D+00 0.463D-01 :DIRM : MEMORY 8/8 RESCALE 3.989 RED 1.042 PRED 0.431 NEXT 0.442 :INFO : DMIXM and Projections 0.463D-01 0.442D+00 :DIRP : |BROYD|= 0.184D-04 |PRATT|= 0.193D-03 ANGLE= 95.8 DEGREES :DIRB : |BROYD|= 0.687D-04 |PRATT|= 0.768D-03 ANGLE= 90.6 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7326814 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652867 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059579 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188954 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435194 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551492 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.693 0.000 0.000 49.693 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.326 0.000 0.000 127.326 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.693 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.326 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.693000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.326000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE489:489. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51470E+00 :EFG001: EFG = 1.68930 *10**21 V / m**2 V20 TOT/SRF= 1.46298 -0.07385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84465 0.00000 0.00000 -0.84465 0.00000 0.00000 0.00000 -0.84465 0.00000 0.00000 -0.84465 0.00000 0.00000 0.00000 1.68930 0.00000 0.00000 1.68930 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33851E+00 :EFG002: EFG = -0.45720 *10**21 V / m**2 V20 TOT/SRF= -0.39595 -0.05003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22860 0.00000 0.00000 0.22860 0.00000 0.00000 0.00000 0.22860 0.00000 0.00000 0.22860 0.00000 0.00000 0.00000 -0.45720 0.00000 0.00000 -0.45720 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66655E+00 :EFG003: EFG = 1.22459 *10**21 V / m**2 V20 TOT/SRF= 1.06052 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61229 0.00000 0.00000 -0.61229 0.00000 0.00000 0.00000 -0.61229 0.00000 0.00000 -0.61229 0.00000 0.00000 0.00000 1.22459 0.00000 0.00000 1.22459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10451E+00 :EFG004: EFG = 1.12939 *10**21 V / m**2 V20 TOT/SRF= 0.97808 0.00539 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56469 0.00000 0.00000 -0.56469 0.00000 0.00000 0.00000 -0.56469 0.00000 0.00000 -0.56469 0.00000 0.00000 0.00000 1.12939 0.00000 0.00000 1.12939 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.775 0.000 0.000 449.775 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.967 0.000 0.000 917.967 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689025E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689025E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819640E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819640E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749132E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749132E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125777E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125777E-02 :DEN : DENSITY INTEGRALS = -15949.623314 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22536 -0.39733 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61735 0.22536 -0.84271 v5,v5c,v5x -1.21181 -0.39733 -0.81449 :VZERY:v0,v0c,v0x -0.76722 0.00000 -0.76722 v5,v5c,v5x -0.76722 0.00000 -0.76722 :VZERX:v0,v0c,v0x 0.35873 1.00403 -0.64530 v5,v5c,v5x 0.35873 1.00403 -0.64530 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3250 E(BOTTOM)= -3.380 E(TOP)= -3.270 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3200124 -3.3200124 -3.3149097 -3.3149097 -3.3063777 :EIG00006: -3.3052312 -1.6912302 -1.6737920 -0.7676081 -0.6599817 :EIG00011: -0.5029014 -0.5029014 -0.4782435 -0.4678792 -0.4678792 :EIG00016: -0.3795903 -0.2204877 -0.1127346 0.2689163 0.3081435 :EIG00021: 0.3149531 0.3308573 0.3308573 0.3428504 0.3428504 :EIG00026: 0.3571178 0.3998713 0.4059995 0.4059995 0.4523939 :EIG00031: 0.4523939 0.5160544 0.5491435 0.5801838 0.5841444 :EIG00036: 0.5841444 0.6038607 0.7367658 0.7875384 0.8000985 :EIG00041: 0.8000985 0.8125620 0.8743941 0.8803961 0.8895655 :EIG00046: 0.8895655 0.8990543 0.8990543 0.9008887 0.9024695 :EIG00051: 0.9108831 0.9108831 0.9147592 0.9196641 0.9242523 :EIG00056: 0.9242523 0.9553062 0.9735227 1.0002615 1.0324303 :EIG00061: 1.0560107 1.0891169 1.1239764 1.1239764 1.1248721 :EIG00066: 1.1300724 1.1300724 1.2249116 1.2981619 1.2981619 :EIG00071: 1.3102310 1.3895585 1.4508891 1.4508891 1.4798801 :EIG00076: 1.5033503 1.5181638 1.5732318 1.6778083 1.6778083 :EIG00081: 1.7017764 1.7510448 1.7510448 1.9062488 1.9477099 :EIG00086: 1.9477099 1.9626498 1.9909646 1.9909646 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383555 0.448404 2.00000000 :BAN00029: 29 0.399895 0.452847 2.00000000 :BAN00030: 30 0.424959 0.461915 2.00000000 :BAN00031: 31 0.452394 0.476931 2.00000000 :BAN00032: 32 0.463604 0.521935 2.00000000 :BAN00033: 33 0.490958 0.549144 2.00000000 :BAN00034: 34 0.491977 0.584612 1.99878603 :BAN00035: 35 0.520106 0.584612 1.99776806 :BAN00036: 36 0.529512 0.598691 1.77866973 :BAN00037: 37 0.550036 0.707542 0.12024860 :BAN00038: 38 0.551439 0.738255 0.10452757 :BAN00039: 39 0.626555 0.788340 0.00000000 :BAN00040: 40 0.626984 0.800098 0.00000000 :BAN00041: 41 0.791140 0.877110 0.00000000 :BAN00042: 42 0.812562 0.878272 0.00000000 :BAN00043: 43 0.856744 0.884201 0.00000000 Energy to separate low and high energystates: 0.16462 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08300 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868550 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3770 6.1092 0.0247 2.0968 4.2803 0.0000 1.2480 1.2949 1.0875 2.4787 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1872 6.0593 -3.2724 0.0906 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4006 0.3177 0.4107 6.0186 0.5054 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.631895 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906739 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6882 0.0983 0.0102 0.5636 1.1246 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0271 -0.1474 0.0178 -0.3342 0.0014 -1.4303 0.0004 -1.9295 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.4136 1.6703 0.4120 0.0969 0.4995 0.0097 0.5058 :VZZ002: EFG INSIDE SPHERE 2 = -0.371280 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418925 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6647 0.1814 -0.5470 0.0310 -0.6225 0.0092 -0.6561 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3116 0.3252 0.0161 0.3699 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.299730 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446205 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6649 4.7156 -0.4827 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3481 0.3604 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.132180 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.410722549 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2625662736 = 26.126694103 sum_i Sigma_oo(i)*n(i)/2= 81.6230703698 *n/2= 81.6341596743 :EORB -0.642612433558 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.215024251 Ry :2S 001: 2S -59.142340118 Ry :2PP001: 2P* -50.844326822 Ry :2P 001: 2P -49.926921863 Ry :3S 001: 3S -5.807075079 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.088 0.000 0.000 -400.088 :1S 002: 1S -152.080535678 Ry :2S 002: 2S -11.709689079 Ry :2PP002: 2P* -8.115062922 Ry :2P 002: 2P -8.047747522 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507569027 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.640 0.000 0.000 -790.640 :1S 004: 1S -2844.631631057 Ry :2S 004: 2S -451.615850066 Ry :2PP004: 2P* -425.830145831 Ry :2P 004: 2P -395.464797396 Ry :3S 004: 3S -95.620803559 Ry :3PP004: 3P* -84.754838625 Ry :3P 004: 3P -78.836359283 Ry :3DD004: 3D* -59.814504789 Ry :3D 004: 3D -58.548348202 Ry :4S 004: 4S -18.326957894 Ry :4PP004: 4P* -14.330168114 Ry :4P 004: 4P -13.072430037 Ry :4DD004: 4D* -6.524086957 Ry :4D 004: 4D -6.305983894 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.204014 0.000000 14883.142670 14889.346684 :RTO002: 2 12.227862 0.000000 2355.950029 2368.177891 :RTO003: 3 15.205295 0.000000 304.047088 319.252382 :RTO004: 4 321.400565 0.000000 350518.771962 350840.172528 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7191251 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670249 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058083 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189253 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434011 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7326814 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652867 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059579 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188954 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435194 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014015 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001729 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000861 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001562 :DIS : CHARGE DISTANCE ( 0.0014015 for atom 1 spin 1) 0.0004542 :BIG check (qbig,qrms,qtot) 0.467D-03 0.503D-03 0.454D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73884 DISTAN 0.0002792 :CHARG: CLM CHARGE TOTAL 6.14369 DISTAN 0.0003813 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 94 :INFO : Reduction 0.9973 Expected 0.4424 Next 0.2670 All 0.9944 :INFO : Bounds 0.465D-01 0.200D+00 0.375D+00 0.465D-01 :DIRM : MEMORY 8/8 RESCALE 3.955 RED 0.997 PRED 0.442 NEXT 0.267 :INFO : DMIXM and Projections 0.465D-01 0.267D+00 :DIRP : |BROYD|= 0.180D-02 |PRATT|= 0.193D-03 ANGLE= 55.4 DEGREES :DIRB : |BROYD|= 0.470D-02 |PRATT|= 0.768D-03 ANGLE= 75.6 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7321661 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652358 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061183 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189851 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435777 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551489 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.687 0.000 0.000 49.687 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.327 0.000 0.000 127.327 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.687 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.327 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.687000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.327000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE490:490. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51475E+00 :EFG001: EFG = 1.67141 *10**21 V / m**2 V20 TOT/SRF= 1.44748 -0.07372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83571 0.00000 0.00000 -0.83571 0.00000 0.00000 0.00000 -0.83571 0.00000 0.00000 -0.83571 0.00000 0.00000 0.00000 1.67141 0.00000 0.00000 1.67141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33855E+00 :EFG002: EFG = -0.45902 *10**21 V / m**2 V20 TOT/SRF= -0.39752 -0.05023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22951 0.00000 0.00000 0.22951 0.00000 0.00000 0.00000 0.22951 0.00000 0.00000 0.22951 0.00000 0.00000 0.00000 -0.45902 0.00000 0.00000 -0.45902 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66647E+00 :EFG003: EFG = 1.22272 *10**21 V / m**2 V20 TOT/SRF= 1.05891 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61136 0.00000 0.00000 -0.61136 0.00000 0.00000 0.00000 -0.61136 0.00000 0.00000 -0.61136 0.00000 0.00000 0.00000 1.22272 0.00000 0.00000 1.22272 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10444E+00 :EFG004: EFG = 1.13459 *10**21 V / m**2 V20 TOT/SRF= 0.98258 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56729 0.00000 0.00000 -0.56729 0.00000 0.00000 0.00000 -0.56729 0.00000 0.00000 -0.56729 0.00000 0.00000 0.00000 1.13459 0.00000 0.00000 1.13459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.294 0.000 0.000 449.294 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.594 0.000 0.000 918.594 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688357E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688357E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816788E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816788E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749192E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749192E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125873E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125873E-02 :DEN : DENSITY INTEGRALS = -15949.631482 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22534 -0.39722 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61736 0.22534 -0.84269 v5,v5c,v5x -1.21172 -0.39722 -0.81450 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35868 1.00397 -0.64528 v5,v5c,v5x 0.35868 1.00397 -0.64528 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3199084 -3.3199084 -3.3148064 -3.3148064 -3.3062190 :EIG00006: -3.3050726 -1.6912692 -1.6738303 -0.7676310 -0.6599996 :EIG00011: -0.5029522 -0.5029522 -0.4782707 -0.4679294 -0.4679294 :EIG00016: -0.3796054 -0.2204349 -0.1126832 0.2689223 0.3081951 :EIG00021: 0.3149202 0.3308353 0.3308353 0.3429162 0.3429162 :EIG00026: 0.3571372 0.3999496 0.4060545 0.4060545 0.4523789 :EIG00031: 0.4523789 0.5161470 0.5492294 0.5802525 0.5842365 :EIG00036: 0.5842365 0.6039509 0.7367744 0.7875396 0.8001611 :EIG00041: 0.8001611 0.8125390 0.8744711 0.8803649 0.8895319 :EIG00046: 0.8895319 0.8990376 0.8990376 0.9008644 0.9024562 :EIG00051: 0.9108675 0.9108675 0.9147778 0.9196474 0.9242236 :EIG00056: 0.9242236 0.9552523 0.9735169 1.0002288 1.0324199 :EIG00061: 1.0559554 1.0891094 1.1239759 1.1239759 1.1248610 :EIG00066: 1.1300631 1.1300631 1.2249131 1.2981627 1.2981627 :EIG00071: 1.3102138 1.3895680 1.4508896 1.4508896 1.4799234 :EIG00076: 1.5033704 1.5181907 1.5732082 1.6778179 1.6778179 :EIG00081: 1.7018211 1.7510286 1.7510286 1.9062334 1.9477035 :EIG00086: 1.9477035 1.9626511 1.9909706 1.9909706 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383609 0.448400 2.00000000 :BAN00029: 29 0.399973 0.452834 2.00000000 :BAN00030: 30 0.424959 0.461998 2.00000000 :BAN00031: 31 0.452379 0.477017 2.00000000 :BAN00032: 32 0.463687 0.522032 2.00000000 :BAN00033: 33 0.491018 0.549229 2.00000000 :BAN00034: 34 0.492070 0.584702 1.99875417 :BAN00035: 35 0.520198 0.584702 1.99769571 :BAN00036: 36 0.529597 0.598754 1.77859551 :BAN00037: 37 0.550082 0.707590 0.12033063 :BAN00038: 38 0.551494 0.738271 0.10462398 :BAN00039: 39 0.626653 0.788381 0.00000000 :BAN00040: 40 0.627082 0.800161 0.00000000 :BAN00041: 41 0.791195 0.877079 0.00000000 :BAN00042: 42 0.812539 0.878241 0.00000000 :BAN00043: 43 0.856731 0.884186 0.00000000 Energy to separate low and high energystates: 0.16467 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08307 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65494 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867923 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3770 6.1086 0.0247 2.0968 4.2803 0.0000 1.2478 1.2950 1.0875 2.4783 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1871 6.0593 -3.2723 0.0906 -0.1327 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4006 0.3177 0.4107 6.0179 0.5055 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.651644 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906761 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6882 0.0983 0.0102 0.5636 1.1246 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0271 -0.1474 0.0178 -0.3343 0.0014 -1.4300 0.0004 -1.9293 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4136 1.6704 0.4120 0.0969 0.4996 0.0097 0.5059 :VZZ002: EFG INSIDE SPHERE 2 = -0.370311 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418844 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6647 0.1814 -0.5470 0.0310 -0.6226 0.0092 -0.6562 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3252 0.0161 0.3700 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.299913 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446342 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6650 4.7156 -0.4827 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3481 0.3605 0.3465 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.131300 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.408338913 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2625662736 = 26.126694103 sum_i Sigma_oo(i)*n(i)/2= 81.6230703698 *n/2= 81.6341596743 :EORB -0.642612433558 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214517298 Ry :2S 001: 2S -59.142003241 Ry :2PP001: 2P* -50.843967397 Ry :2P 001: 2P -49.926564475 Ry :3S 001: 3S -5.806945757 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.909 0.000 0.000 -399.909 :1S 002: 1S -152.080338818 Ry :2S 002: 2S -11.709550382 Ry :2PP002: 2P* -8.114919656 Ry :2P 002: 2P -8.047604492 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507504031 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.143 0.000 0.000 -791.143 :1S 004: 1S -2844.631807422 Ry :2S 004: 2S -451.615980666 Ry :2PP004: 2P* -425.830286309 Ry :2P 004: 2P -395.464934394 Ry :3S 004: 3S -95.620857162 Ry :3PP004: 3P* -84.754895839 Ry :3P 004: 3P -78.836413204 Ry :3DD004: 3D* -59.814568116 Ry :3D 004: 3D -58.548410265 Ry :4S 004: 4S -18.326972926 Ry :4PP004: 4P* -14.330183605 Ry :4P 004: 4P -13.072445358 Ry :4DD004: 4D* -6.524103587 Ry :4D 004: 4D -6.306000562 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.204086 0.000000 14883.134284 14889.338371 :RTO002: 2 12.227323 0.000000 2355.949741 2368.177064 :RTO003: 3 15.204978 0.000000 304.047008 319.251986 :RTO004: 4 321.399923 0.000000 350518.781657 350840.181580 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7202258 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663974 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058297 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188444 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435376 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7321661 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652358 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061183 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189851 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435777 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009233 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002751 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001250 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000699 :DIS : CHARGE DISTANCE ( 0.0009233 for atom 1 spin 1) 0.0003483 :BIG check (qbig,qrms,qtot) 0.308D-03 0.344D-03 0.348D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73713 DISTAN 0.0002261 :CHARG: CLM CHARGE TOTAL 6.14369 DISTAN 0.0002787 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 95 :INFO : Reduction 0.7713 Expected 0.2670 Next 0.3718 All 0.7361 :INFO : Bounds 0.632D-01 0.200D+00 0.269D+00 0.632D-01 :DIRM : MEMORY 8/8 RESCALE 3.899 RED 0.771 PRED 0.267 NEXT 0.372 :INFO : DMIXM and Projections 0.632D-01 0.372D+00 :DIRP : |BROYD|= 0.202D-03 |PRATT|= 0.209D-03 ANGLE= 127.0 DEGREES :DIRB : |BROYD|= 0.102D-02 |PRATT|= 0.767D-03 ANGLE= 93.4 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7322221 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652073 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061178 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189822 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435816 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551354 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.385 0.000 0.000 49.385 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.451 0.000 0.000 127.451 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.385 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.451 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.385000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.451000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE491:491. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51475E+00 :EFG001: EFG = 1.67831 *10**21 V / m**2 V20 TOT/SRF= 1.45346 -0.07370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83916 0.00000 0.00000 -0.83916 0.00000 0.00000 0.00000 -0.83916 0.00000 0.00000 -0.83916 0.00000 0.00000 0.00000 1.67831 0.00000 0.00000 1.67831 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33855E+00 :EFG002: EFG = -0.45768 *10**21 V / m**2 V20 TOT/SRF= -0.39636 -0.05023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22884 0.00000 0.00000 0.22884 0.00000 0.00000 0.00000 0.22884 0.00000 0.00000 0.22884 0.00000 0.00000 0.00000 -0.45768 0.00000 0.00000 -0.45768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66648E+00 :EFG003: EFG = 1.22261 *10**21 V / m**2 V20 TOT/SRF= 1.05881 -0.05367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61130 0.00000 0.00000 -0.61130 0.00000 0.00000 0.00000 -0.61130 0.00000 0.00000 -0.61130 0.00000 0.00000 0.00000 1.22261 0.00000 0.00000 1.22261 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10445E+00 :EFG004: EFG = 1.13405 *10**21 V / m**2 V20 TOT/SRF= 0.98211 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56702 0.00000 0.00000 -0.56702 0.00000 0.00000 0.00000 -0.56702 0.00000 0.00000 -0.56702 0.00000 0.00000 0.00000 1.13405 0.00000 0.00000 1.13405 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.311 0.000 0.000 449.311 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.495 0.000 0.000 918.495 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688006E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688006E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817424E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817424E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749241E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749241E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125897E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125897E-02 :DEN : DENSITY INTEGRALS = -15949.632610 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22534 -0.39723 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61735 0.22534 -0.84269 v5,v5c,v5x -1.21173 -0.39723 -0.81450 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35869 1.00397 -0.64529 v5,v5c,v5x 0.35869 1.00397 -0.64529 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3199155 -3.3199155 -3.3148135 -3.3148135 -3.3062428 :EIG00006: -3.3050964 -1.6912605 -1.6738216 -0.7676250 -0.6599942 :EIG00011: -0.5029438 -0.5029438 -0.4782631 -0.4679210 -0.4679210 :EIG00016: -0.3795996 -0.2204387 -0.1126874 0.2689236 0.3081881 :EIG00021: 0.3149259 0.3308402 0.3308402 0.3429055 0.3429055 :EIG00026: 0.3571373 0.3999427 0.4060474 0.4060474 0.4523835 :EIG00031: 0.4523835 0.5161298 0.5492237 0.5802402 0.5842231 :EIG00036: 0.5842231 0.6039447 0.7367746 0.7875388 0.8001533 :EIG00041: 0.8001533 0.8125428 0.8744695 0.8803751 0.8895417 :EIG00046: 0.8895417 0.8990465 0.8990465 0.9008739 0.9024633 :EIG00051: 0.9108770 0.9108770 0.9147793 0.9196562 0.9242336 :EIG00056: 0.9242336 0.9552588 0.9735221 1.0002342 1.0324228 :EIG00061: 1.0559625 1.0891079 1.1239771 1.1239771 1.1248619 :EIG00066: 1.1300665 1.1300665 1.2249144 1.2981644 1.2981644 :EIG00071: 1.3102142 1.3895699 1.4508908 1.4508908 1.4799206 :EIG00076: 1.5033675 1.5181887 1.5732127 1.6778166 1.6778166 :EIG00081: 1.7018188 1.7510312 1.7510312 1.9062322 1.9477042 :EIG00086: 1.9477042 1.9626513 1.9909706 1.9909706 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383604 0.448403 2.00000000 :BAN00029: 29 0.399966 0.452838 2.00000000 :BAN00030: 30 0.424961 0.461985 2.00000000 :BAN00031: 31 0.452384 0.477006 2.00000000 :BAN00032: 32 0.463674 0.522015 2.00000000 :BAN00033: 33 0.491009 0.549224 2.00000000 :BAN00034: 34 0.492058 0.584689 1.99875693 :BAN00035: 35 0.520187 0.584689 1.99770228 :BAN00036: 36 0.529584 0.598743 1.77863467 :BAN00037: 37 0.550078 0.707585 0.12030798 :BAN00038: 38 0.551488 0.738270 0.10459813 :BAN00039: 39 0.626644 0.788375 0.00000000 :BAN00040: 40 0.627072 0.800153 0.00000000 :BAN00041: 41 0.791188 0.877089 0.00000000 :BAN00042: 42 0.812543 0.878250 0.00000000 :BAN00043: 43 0.856736 0.884193 0.00000000 Energy to separate low and high energystates: 0.16466 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08306 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868014 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3770 6.1086 0.0247 2.0968 4.2803 0.0000 1.2478 1.2950 1.0875 2.4784 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1872 6.0593 -3.2723 0.0906 -0.1327 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4006 0.3177 0.4107 6.0180 0.5055 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.646558 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906744 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6882 0.0983 0.0102 0.5636 1.1246 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0271 -0.1474 0.0178 -0.3343 0.0014 -1.4300 0.0004 -1.9292 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4136 1.6704 0.4120 0.0969 0.4996 0.0097 0.5059 :VZZ002: EFG INSIDE SPHERE 2 = -0.370381 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418844 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6647 0.1814 -0.5470 0.0310 -0.6226 0.0092 -0.6562 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3252 0.0161 0.3700 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.299915 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446319 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6650 4.7156 -0.4827 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3481 0.3605 0.3465 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.131209 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.408519791 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2625662736 = 26.126694103 sum_i Sigma_oo(i)*n(i)/2= 81.6230703698 *n/2= 81.6341596743 :EORB -0.642612433558 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214471496 Ry :2S 001: 2S -59.141985249 Ry :2PP001: 2P* -50.843945785 Ry :2P 001: 2P -49.926543185 Ry :3S 001: 3S -5.806958273 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.928 0.000 0.000 -399.928 :1S 002: 1S -152.080346972 Ry :2S 002: 2S -11.709556049 Ry :2PP002: 2P* -8.114925527 Ry :2P 002: 2P -8.047610354 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507502680 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.079 0.000 0.000 -791.079 :1S 004: 1S -2844.631798633 Ry :2S 004: 2S -451.615971274 Ry :2PP004: 2P* -425.830277061 Ry :2P 004: 2P -395.464925096 Ry :3S 004: 3S -95.620846625 Ry :3PP004: 3P* -84.754885353 Ry :3P 004: 3P -78.836402675 Ry :3DD004: 3D* -59.814557724 Ry :3D 004: 3D -58.548399855 Ry :4S 004: 4S -18.326962149 Ry :4PP004: 4P* -14.330172861 Ry :4P 004: 4P -13.072434643 Ry :4DD004: 4D* -6.524092983 Ry :4D 004: 4D -6.305989972 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.204182 0.000000 14883.133873 14889.338055 :RTO002: 2 12.227338 0.000000 2355.949728 2368.177066 :RTO003: 3 15.204991 0.000000 304.047012 319.252004 :RTO004: 4 321.399666 0.000000 350518.781833 350840.181499 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7201213 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664891 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058129 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188444 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435148 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7322221 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652073 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061178 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189822 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435816 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010039 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002915 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001189 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000832 :DIS : CHARGE DISTANCE ( 0.0010039 for atom 1 spin 1) 0.0003744 :BIG check (qbig,qrms,qtot) 0.335D-03 0.373D-03 0.374D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73724 DISTAN 0.0002390 :CHARG: CLM CHARGE TOTAL 6.14369 DISTAN 0.0002954 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 96 :INFO : Reduction 1.0584 Expected 0.3718 Next 0.3505 All 1.0595 :INFO : Bounds 0.596D-01 0.200D+00 0.285D+00 0.596D-01 :DIRM : MEMORY 8/8 RESCALE 3.845 RED 1.058 PRED 0.372 NEXT 0.351 :INFO : DMIXM and Projections 0.596D-01 0.351D+00 :DIRP : |BROYD|= 0.234D-04 |PRATT|= 0.206D-03 ANGLE= 77.8 DEGREES :DIRB : |BROYD|= 0.132D-03 |PRATT|= 0.767D-03 ANGLE= 84.1 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7322191 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652102 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061173 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189825 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435805 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551377 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.383 0.000 0.000 49.383 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.416 0.000 0.000 127.416 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.383 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.416 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.383000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.416000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE492:492. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51475E+00 :EFG001: EFG = 1.67777 *10**21 V / m**2 V20 TOT/SRF= 1.45299 -0.07370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83889 0.00000 0.00000 -0.83889 0.00000 0.00000 0.00000 -0.83889 0.00000 0.00000 -0.83889 0.00000 0.00000 0.00000 1.67777 0.00000 0.00000 1.67777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33855E+00 :EFG002: EFG = -0.45784 *10**21 V / m**2 V20 TOT/SRF= -0.39650 -0.05023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22892 0.00000 0.00000 0.22892 0.00000 0.00000 0.00000 0.22892 0.00000 0.00000 0.22892 0.00000 0.00000 0.00000 -0.45784 0.00000 0.00000 -0.45784 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66648E+00 :EFG003: EFG = 1.22261 *10**21 V / m**2 V20 TOT/SRF= 1.05881 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61131 0.00000 0.00000 -0.61131 0.00000 0.00000 0.00000 -0.61131 0.00000 0.00000 -0.61131 0.00000 0.00000 0.00000 1.22261 0.00000 0.00000 1.22261 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10445E+00 :EFG004: EFG = 1.13406 *10**21 V / m**2 V20 TOT/SRF= 0.98212 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56703 0.00000 0.00000 -0.56703 0.00000 0.00000 0.00000 -0.56703 0.00000 0.00000 -0.56703 0.00000 0.00000 0.00000 1.13406 0.00000 0.00000 1.13406 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.290 0.000 0.000 449.290 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.518 0.000 0.000 918.518 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688035E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688035E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817325E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817325E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749237E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749237E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125896E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125896E-02 :DEN : DENSITY INTEGRALS = -15949.632394 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22534 -0.39722 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61735 0.22534 -0.84269 v5,v5c,v5x -1.21173 -0.39722 -0.81450 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35869 1.00397 -0.64528 v5,v5c,v5x 0.35869 1.00397 -0.64528 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3199140 -3.3199140 -3.3148121 -3.3148121 -3.3062396 :EIG00006: -3.3050932 -1.6912620 -1.6738231 -0.7676259 -0.6599949 :EIG00011: -0.5029452 -0.5029452 -0.4782643 -0.4679224 -0.4679224 :EIG00016: -0.3796005 -0.2204376 -0.1126864 0.2689237 0.3081893 :EIG00021: 0.3149251 0.3308395 0.3308395 0.3429074 0.3429074 :EIG00026: 0.3571375 0.3999445 0.4060489 0.4060489 0.4523828 :EIG00031: 0.4523828 0.5161323 0.5492251 0.5802418 0.5842253 :EIG00036: 0.5842253 0.6039462 0.7367746 0.7875389 0.8001545 :EIG00041: 0.8001545 0.8125421 0.8744704 0.8803732 0.8895399 :EIG00046: 0.8895399 0.8990449 0.8990449 0.9008721 0.9024619 :EIG00051: 0.9108752 0.9108752 0.9147793 0.9196545 0.9242317 :EIG00056: 0.9242317 0.9552577 0.9735212 1.0002333 1.0324222 :EIG00061: 1.0559613 1.0891082 1.1239771 1.1239771 1.1248617 :EIG00066: 1.1300662 1.1300662 1.2249144 1.2981642 1.2981642 :EIG00071: 1.3102142 1.3895699 1.4508908 1.4508908 1.4799215 :EIG00076: 1.5033683 1.5181891 1.5732120 1.6778171 1.6778171 :EIG00081: 1.7018198 1.7510309 1.7510309 1.9062324 1.9477042 :EIG00086: 1.9477042 1.9626516 1.9909709 1.9909709 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383605 0.448402 2.00000000 :BAN00029: 29 0.399968 0.452838 2.00000000 :BAN00030: 30 0.424960 0.461987 2.00000000 :BAN00031: 31 0.452383 0.477008 2.00000000 :BAN00032: 32 0.463676 0.522017 2.00000000 :BAN00033: 33 0.491010 0.549225 2.00000000 :BAN00034: 34 0.492060 0.584691 1.99875612 :BAN00035: 35 0.520189 0.584691 1.99770039 :BAN00036: 36 0.529586 0.598745 1.77863289 :BAN00037: 37 0.550079 0.707586 0.12030994 :BAN00038: 38 0.551489 0.738270 0.10460066 :BAN00039: 39 0.626646 0.788376 0.00000000 :BAN00040: 40 0.627074 0.800155 0.00000000 :BAN00041: 41 0.791189 0.877087 0.00000000 :BAN00042: 42 0.812542 0.878249 0.00000000 :BAN00043: 43 0.856735 0.884192 0.00000000 Energy to separate low and high energystates: 0.16466 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08306 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868001 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3770 6.1086 0.0247 2.0968 4.2803 0.0000 1.2478 1.2950 1.0875 2.4783 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1872 6.0593 -3.2723 0.0906 -0.1327 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4006 0.3177 0.4107 6.0180 0.5055 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.647117 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906746 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6882 0.0983 0.0102 0.5636 1.1246 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0271 -0.1474 0.0178 -0.3343 0.0014 -1.4300 0.0004 -1.9292 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4136 1.6704 0.4120 0.0969 0.4996 0.0097 0.5059 :VZZ002: EFG INSIDE SPHERE 2 = -0.370393 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418844 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6647 0.1814 -0.5470 0.0310 -0.6226 0.0092 -0.6562 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3252 0.0161 0.3700 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.299914 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446323 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6650 4.7156 -0.4827 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3481 0.3605 0.3465 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.131181 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.408483985 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2625662736 = 26.126694103 sum_i Sigma_oo(i)*n(i)/2= 81.6230703698 *n/2= 81.6341596743 :EORB -0.642612433558 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214478480 Ry :2S 001: 2S -59.141987946 Ry :2PP001: 2P* -50.843949047 Ry :2P 001: 2P -49.926546396 Ry :3S 001: 3S -5.806956301 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.910 0.000 0.000 -399.910 :1S 002: 1S -152.080346551 Ry :2S 002: 2S -11.709555396 Ry :2PP002: 2P* -8.114924892 Ry :2P 002: 2P -8.047609718 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507502639 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.097 0.000 0.000 -791.097 :1S 004: 1S -2844.631800355 Ry :2S 004: 2S -451.615973178 Ry :2PP004: 2P* -425.830278926 Ry :2P 004: 2P -395.464926975 Ry :3S 004: 3S -95.620848818 Ry :3PP004: 3P* -84.754887533 Ry :3P 004: 3P -78.836404865 Ry :3DD004: 3D* -59.814559882 Ry :3D 004: 3D -58.548402017 Ry :4S 004: 4S -18.326964307 Ry :4PP004: 4P* -14.330175004 Ry :4P 004: 4P -13.072436769 Ry :4DD004: 4D* -6.524095065 Ry :4D 004: 4D -6.305992048 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.204166 0.000000 14883.133981 14889.338148 :RTO002: 2 12.227337 0.000000 2355.949730 2368.177067 :RTO003: 3 15.204989 0.000000 304.047011 319.252000 :RTO004: 4 321.399724 0.000000 350518.781818 350840.181542 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7201360 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664756 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058155 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188441 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435188 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7322191 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652102 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061173 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189825 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435805 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009929 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002885 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001201 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000807 :DIS : CHARGE DISTANCE ( 0.0009929 for atom 1 spin 1) 0.0003706 :BIG check (qbig,qrms,qtot) 0.331D-03 0.369D-03 0.371D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73724 DISTAN 0.0002382 :CHARG: CLM CHARGE TOTAL 6.14369 DISTAN 0.0002932 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 97 :INFO : Reduction 0.9946 Expected 0.3505 Next 0.1827 All 0.9928 :INFO : Bounds 0.601D-01 0.200D+00 0.547D+00 0.601D-01 :DIRM : MEMORY 8/8 RESCALE 3.792 RED 0.995 PRED 0.351 NEXT 0.183 :INFO : DMIXM and Projections 0.601D-01 0.183D+00 :DIRP : |BROYD|= 0.135D-02 |PRATT|= 0.204D-03 ANGLE= 56.8 DEGREES :DIRB : |BROYD|= 0.331D-02 |PRATT|= 0.766D-03 ANGLE= 89.0 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7320126 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652683 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061319 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189699 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436236 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551374 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.380 0.000 0.000 49.380 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.421 0.000 0.000 127.421 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.380 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.421 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.380000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.421000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE493:493. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51464E+00 :EFG001: EFG = 1.66220 *10**21 V / m**2 V20 TOT/SRF= 1.43951 -0.07385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83110 0.00000 0.00000 -0.83110 0.00000 0.00000 0.00000 -0.83110 0.00000 0.00000 -0.83110 0.00000 0.00000 0.00000 1.66220 0.00000 0.00000 1.66220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33851E+00 :EFG002: EFG = -0.45624 *10**21 V / m**2 V20 TOT/SRF= -0.39511 -0.05026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22812 0.00000 0.00000 0.22812 0.00000 0.00000 0.00000 0.22812 0.00000 0.00000 0.22812 0.00000 0.00000 0.00000 -0.45624 0.00000 0.00000 -0.45624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66651E+00 :EFG003: EFG = 1.22369 *10**21 V / m**2 V20 TOT/SRF= 1.05974 -0.05367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61184 0.00000 0.00000 -0.61184 0.00000 0.00000 0.00000 -0.61184 0.00000 0.00000 -0.61184 0.00000 0.00000 0.00000 1.22369 0.00000 0.00000 1.22369 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10447E+00 :EFG004: EFG = 1.13758 *10**21 V / m**2 V20 TOT/SRF= 0.98517 0.00533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56879 0.00000 0.00000 -0.56879 0.00000 0.00000 0.00000 -0.56879 0.00000 0.00000 -0.56879 0.00000 0.00000 0.00000 1.13758 0.00000 0.00000 1.13758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.838 0.000 0.000 450.838 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.677 0.000 0.000 917.677 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689282E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689282E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820436E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820436E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749144E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749144E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125786E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125786E-02 :DEN : DENSITY INTEGRALS = -15949.637262 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22538 -0.39730 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61731 0.22538 -0.84269 v5,v5c,v5x -1.21180 -0.39730 -0.81450 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35866 1.00393 -0.64528 v5,v5c,v5x 0.35866 1.00393 -0.64528 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3199594 -3.3199594 -3.3148572 -3.3148572 -3.3062912 :EIG00006: -3.3051447 -1.6912251 -1.6737859 -0.7676128 -0.6599886 :EIG00011: -0.5029112 -0.5029112 -0.4782361 -0.4678876 -0.4678876 :EIG00016: -0.3795864 -0.2204955 -0.1127309 0.2689095 0.3081587 :EIG00021: 0.3149377 0.3308463 0.3308463 0.3428557 0.3428557 :EIG00026: 0.3571140 0.3998736 0.4059948 0.4059948 0.4523889 :EIG00031: 0.4523889 0.5160870 0.5491717 0.5802183 0.5841682 :EIG00036: 0.5841682 0.6038884 0.7367706 0.7875418 0.8001266 :EIG00041: 0.8001266 0.8125645 0.8744187 0.8804224 0.8895881 :EIG00046: 0.8895881 0.8990873 0.8990873 0.9009197 0.9024996 :EIG00051: 0.9109211 0.9109211 0.9147565 0.9197013 0.9242800 :EIG00056: 0.9242800 0.9552880 0.9735464 1.0002583 1.0324398 :EIG00061: 1.0559939 1.0890936 1.1239672 1.1239672 1.1248735 :EIG00066: 1.1300623 1.1300623 1.2249037 1.2981642 1.2981642 :EIG00071: 1.3102128 1.3895540 1.4508786 1.4508786 1.4798755 :EIG00076: 1.5033273 1.5181716 1.5732203 1.6777916 1.6777916 :EIG00081: 1.7017644 1.7510331 1.7510331 1.9062269 1.9476986 :EIG00086: 1.9476986 1.9626288 1.9909472 1.9909472 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383564 0.448401 2.00000000 :BAN00029: 29 0.399897 0.452842 2.00000000 :BAN00030: 30 0.424959 0.461938 2.00000000 :BAN00031: 31 0.452389 0.476946 2.00000000 :BAN00032: 32 0.463626 0.521971 2.00000000 :BAN00033: 33 0.490984 0.549172 2.00000000 :BAN00034: 34 0.492005 0.584635 1.99879486 :BAN00035: 35 0.520134 0.584635 1.99778868 :BAN00036: 36 0.529544 0.598725 1.77846708 :BAN00037: 37 0.550043 0.707564 0.12033722 :BAN00038: 38 0.551451 0.738262 0.10461215 :BAN00039: 39 0.626590 0.788360 0.00000000 :BAN00040: 40 0.627018 0.800127 0.00000000 :BAN00041: 41 0.791167 0.877133 0.00000000 :BAN00042: 42 0.812564 0.878296 0.00000000 :BAN00043: 43 0.856762 0.884228 0.00000000 Energy to separate low and high energystates: 0.16460 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08304 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65489 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868241 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3519 6.3771 6.1088 0.0247 2.0968 4.2803 0.0000 1.2478 1.2950 1.0875 2.4785 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1872 6.0594 -3.2724 0.0906 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4006 0.3177 0.4107 6.0182 0.5055 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.643220 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906708 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6881 0.0983 0.0102 0.5636 1.1246 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0271 -0.1474 0.0178 -0.3342 0.0014 -1.4300 0.0004 -1.9291 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.4136 1.6703 0.4120 0.0969 0.4995 0.0097 0.5058 :VZZ002: EFG INSIDE SPHERE 2 = -0.369180 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418894 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6647 0.1814 -0.5470 0.0310 -0.6225 0.0092 -0.6561 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3252 0.0161 0.3699 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.299842 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446216 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6649 4.7156 -0.4827 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3481 0.3604 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.134226 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.409816429 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2625662736 = 26.126694103 sum_i Sigma_oo(i)*n(i)/2= 81.6230703698 *n/2= 81.6341596743 :EORB -0.642612433558 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214408541 Ry :2S 001: 2S -59.141976167 Ry :2PP001: 2P* -50.843929270 Ry :2P 001: 2P -49.926527347 Ry :3S 001: 3S -5.807001097 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.132 0.000 0.000 -401.132 :1S 002: 1S -152.080332474 Ry :2S 002: 2S -11.709573594 Ry :2PP002: 2P* -8.114940500 Ry :2P 002: 2P -8.047625443 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507538384 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.312 0.000 0.000 -790.312 :1S 004: 1S -2844.631731826 Ry :2S 004: 2S -451.615902613 Ry :2PP004: 2P* -425.830208719 Ry :2P 004: 2P -395.464856638 Ry :3S 004: 3S -95.620777164 Ry :3PP004: 3P* -84.754815896 Ry :3P 004: 3P -78.836333310 Ry :3DD004: 3D* -59.814488240 Ry :3D 004: 3D -58.548330382 Ry :4S 004: 4S -18.326901857 Ry :4PP004: 4P* -14.330113303 Ry :4P 004: 4P -13.072375992 Ry :4DD004: 4D* -6.524036317 Ry :4D 004: 4D -6.305933617 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.204464 0.000000 14883.130490 14889.334955 :RTO002: 2 12.227354 0.000000 2355.949778 2368.177132 :RTO003: 3 15.205116 0.000000 304.047069 319.252184 :RTO004: 4 321.397884 0.000000 350518.780068 350840.177952 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7198479 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667162 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057768 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188935 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434114 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7320126 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652683 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061319 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189699 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436236 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010930 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003350 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000582 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001644 :DIS : CHARGE DISTANCE ( 0.0010930 for atom 1 spin 1) 0.0004126 :BIG check (qbig,qrms,qtot) 0.364D-03 0.409D-03 0.413D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73620 DISTAN 0.0002063 :CHARG: CLM CHARGE TOTAL 6.14370 DISTAN 0.0003297 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 98 :INFO : Reduction 1.0039 Expected 0.1827 Next 0.1554 All 1.1084 :INFO : Bounds 0.542D-01 0.200D+00 0.643D+00 0.542D-01 :DIRM : MEMORY 8/8 RESCALE 3.791 RED 1.004 PRED 0.183 NEXT 0.155 :INFO : DMIXM and Projections 0.542D-01 0.155D+00 :DIRP : |BROYD|= 0.108D-03 |PRATT|= 0.159D-03 ANGLE= 86.9 DEGREES :DIRB : |BROYD|= 0.317D-03 |PRATT|= 0.766D-03 ANGLE= 112.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7320160 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652634 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061343 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189709 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436234 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551411 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.706 0.000 0.000 49.706 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.365 0.000 0.000 127.365 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.706 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.365 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.706000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.365000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE494:494. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51464E+00 :EFG001: EFG = 1.66179 *10**21 V / m**2 V20 TOT/SRF= 1.43915 -0.07386 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83090 0.00000 0.00000 -0.83090 0.00000 0.00000 0.00000 -0.83090 0.00000 0.00000 -0.83090 0.00000 0.00000 0.00000 1.66179 0.00000 0.00000 1.66179 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33851E+00 :EFG002: EFG = -0.45567 *10**21 V / m**2 V20 TOT/SRF= -0.39462 -0.05025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22783 0.00000 0.00000 0.22783 0.00000 0.00000 0.00000 0.22783 0.00000 0.00000 0.22783 0.00000 0.00000 0.00000 -0.45567 0.00000 0.00000 -0.45567 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66650E+00 :EFG003: EFG = 1.22379 *10**21 V / m**2 V20 TOT/SRF= 1.05983 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61189 0.00000 0.00000 -0.61189 0.00000 0.00000 0.00000 -0.61189 0.00000 0.00000 -0.61189 0.00000 0.00000 0.00000 1.22379 0.00000 0.00000 1.22379 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10447E+00 :EFG004: EFG = 1.13828 *10**21 V / m**2 V20 TOT/SRF= 0.98578 0.00533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56914 0.00000 0.00000 -0.56914 0.00000 0.00000 0.00000 -0.56914 0.00000 0.00000 -0.56914 0.00000 0.00000 0.00000 1.13828 0.00000 0.00000 1.13828 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.847 0.000 0.000 450.847 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.722 0.000 0.000 917.722 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689227E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689227E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820736E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820736E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749140E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749140E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125784E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125784E-02 :DEN : DENSITY INTEGRALS = -15949.636987 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22538 -0.39730 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61731 0.22538 -0.84269 v5,v5c,v5x -1.21180 -0.39730 -0.81450 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35866 1.00393 -0.64528 v5,v5c,v5x 0.35866 1.00393 -0.64528 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3199629 -3.3199629 -3.3148607 -3.3148607 -3.3063000 :EIG00006: -3.3051535 -1.6912267 -1.6737874 -0.7676149 -0.6599911 :EIG00011: -0.5029128 -0.5029128 -0.4782374 -0.4678891 -0.4678891 :EIG00016: -0.3795879 -0.2204957 -0.1127304 0.2689080 0.3081571 :EIG00021: 0.3149355 0.3308443 0.3308443 0.3428529 0.3428529 :EIG00026: 0.3571124 0.3998709 0.4059932 0.4059932 0.4523864 :EIG00031: 0.4523864 0.5160816 0.5491692 0.5802143 0.5841637 :EIG00036: 0.5841637 0.6038853 0.7367699 0.7875401 0.8001244 :EIG00041: 0.8001244 0.8125637 0.8744176 0.8804203 0.8895862 :EIG00046: 0.8895862 0.8990858 0.8990858 0.9009182 0.9024983 :EIG00051: 0.9109194 0.9109194 0.9147557 0.9196996 0.9242780 :EIG00056: 0.9242780 0.9552869 0.9735442 1.0002570 1.0324382 :EIG00061: 1.0559925 1.0890917 1.1239665 1.1239665 1.1248724 :EIG00066: 1.1300612 1.1300612 1.2249021 1.2981634 1.2981634 :EIG00071: 1.3102112 1.3895537 1.4508779 1.4508779 1.4798750 :EIG00076: 1.5033274 1.5181712 1.5732192 1.6777901 1.6777901 :EIG00081: 1.7017635 1.7510317 1.7510317 1.9062260 1.9476977 :EIG00086: 1.9476977 1.9626276 1.9909463 1.9909463 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383563 0.448398 2.00000000 :BAN00029: 29 0.399895 0.452839 2.00000000 :BAN00030: 30 0.424956 0.461933 2.00000000 :BAN00031: 31 0.452386 0.476943 2.00000000 :BAN00032: 32 0.463622 0.521965 2.00000000 :BAN00033: 33 0.490981 0.549169 2.00000000 :BAN00034: 34 0.492001 0.584630 1.99879561 :BAN00035: 35 0.520130 0.584630 1.99779049 :BAN00036: 36 0.529540 0.598722 1.77846518 :BAN00037: 37 0.550042 0.707563 0.12032842 :BAN00038: 38 0.551449 0.738261 0.10460243 :BAN00039: 39 0.626586 0.788358 0.00000000 :BAN00040: 40 0.627014 0.800124 0.00000000 :BAN00041: 41 0.791165 0.877132 0.00000000 :BAN00042: 42 0.812564 0.878294 0.00000000 :BAN00043: 43 0.856761 0.884227 0.00000000 Energy to separate low and high energystates: 0.16459 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08303 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65489 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868279 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3519 6.3771 6.1089 0.0247 2.0968 4.2803 0.0000 1.2479 1.2949 1.0875 2.4786 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1872 6.0594 -3.2724 0.0906 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4006 0.3177 0.4107 6.0182 0.5055 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.641578 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906693 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6881 0.0983 0.0102 0.5636 1.1246 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0271 -0.1474 0.0178 -0.3342 0.0014 -1.4300 0.0004 -1.9291 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.4136 1.6703 0.4120 0.0969 0.4995 0.0097 0.5058 :VZZ002: EFG INSIDE SPHERE 2 = -0.369173 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418895 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6647 0.1814 -0.5470 0.0310 -0.6225 0.0092 -0.6561 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3252 0.0161 0.3699 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.299809 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446213 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6649 4.7156 -0.4827 0.0204 -0.5300 0.0062 -0.5543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3481 0.3604 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.134303 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.410006024 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2625662736 = 26.126694103 sum_i Sigma_oo(i)*n(i)/2= 81.6230703698 *n/2= 81.6341596743 :EORB -0.642612433558 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214397141 Ry :2S 001: 2S -59.141974668 Ry :2PP001: 2P* -50.843926495 Ry :2P 001: 2P -49.926524686 Ry :3S 001: 3S -5.807006473 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.142 0.000 0.000 -401.142 :1S 002: 1S -152.080329760 Ry :2S 002: 2S -11.709571488 Ry :2PP002: 2P* -8.114938347 Ry :2P 002: 2P -8.047623292 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507541759 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.340 0.000 0.000 -790.340 :1S 004: 1S -2844.631733686 Ry :2S 004: 2S -451.615904567 Ry :2PP004: 2P* -425.830210649 Ry :2P 004: 2P -395.464858576 Ry :3S 004: 3S -95.620779281 Ry :3PP004: 3P* -84.754818006 Ry :3P 004: 3P -78.836335425 Ry :3DD004: 3D* -59.814490339 Ry :3D 004: 3D -58.548332483 Ry :4S 004: 4S -18.326903901 Ry :4PP004: 4P* -14.330115340 Ry :4P 004: 4P -13.072378020 Ry :4DD004: 4D* -6.524038320 Ry :4D 004: 4D -6.305935616 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.204485 0.000000 14883.130154 14889.334638 :RTO002: 2 12.227338 0.000000 2355.949795 2368.177133 :RTO003: 3 15.205117 0.000000 304.047070 319.252188 :RTO004: 4 321.397884 0.000000 350518.780001 350840.177885 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7198043 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667541 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057622 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188949 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434086 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7320160 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652634 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061343 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189709 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436234 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011286 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003508 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000583 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001664 :DIS : CHARGE DISTANCE ( 0.0011286 for atom 1 spin 1) 0.0004260 :BIG check (qbig,qrms,qtot) 0.376D-03 0.422D-03 0.426D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73611 DISTAN 0.0002076 :CHARG: CLM CHARGE TOTAL 6.14370 DISTAN 0.0003400 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 99 :INFO : Reduction 1.0189 Expected 0.1554 Next 0.1901 All 1.0302 :INFO : Bounds 0.526D-01 0.200D+00 0.526D+00 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 3.795 RED 1.019 PRED 0.155 NEXT 0.190 :INFO : DMIXM and Projections 0.526D-01 0.190D+00 :DIRP : |BROYD|= 0.490D-03 |PRATT|= 0.156D-03 ANGLE= 57.2 DEGREES :DIRB : |BROYD|= 0.145D-02 |PRATT|= 0.766D-03 ANGLE= 66.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7318897 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652805 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061587 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189802 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436358 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551418 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.705 0.000 0.000 49.705 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.382 0.000 0.000 127.382 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.705 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.382 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.705000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.382000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE495:495. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51463E+00 :EFG001: EFG = 1.64283 *10**21 V / m**2 V20 TOT/SRF= 1.42273 -0.07393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82142 0.00000 0.00000 -0.82142 0.00000 0.00000 0.00000 -0.82142 0.00000 0.00000 -0.82142 0.00000 0.00000 0.00000 1.64283 0.00000 0.00000 1.64283 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33851E+00 :EFG002: EFG = -0.45786 *10**21 V / m**2 V20 TOT/SRF= -0.39652 -0.05027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22893 0.00000 0.00000 0.22893 0.00000 0.00000 0.00000 0.22893 0.00000 0.00000 0.22893 0.00000 0.00000 0.00000 -0.45786 0.00000 0.00000 -0.45786 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66649E+00 :EFG003: EFG = 1.22375 *10**21 V / m**2 V20 TOT/SRF= 1.05980 -0.05367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61187 0.00000 0.00000 -0.61187 0.00000 0.00000 0.00000 -0.61187 0.00000 0.00000 -0.61187 0.00000 0.00000 0.00000 1.22375 0.00000 0.00000 1.22375 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10446E+00 :EFG004: EFG = 1.14055 *10**21 V / m**2 V20 TOT/SRF= 0.98775 0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57028 0.00000 0.00000 -0.57028 0.00000 0.00000 0.00000 -0.57028 0.00000 0.00000 -0.57028 0.00000 0.00000 0.00000 1.14055 0.00000 0.00000 1.14055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.984 0.000 0.000 450.984 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.628 0.000 0.000 917.628 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689342E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689342E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818885E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818885E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749001E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749001E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125709E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125709E-02 :DEN : DENSITY INTEGRALS = -15949.637551 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22538 -0.39732 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61731 0.22538 -0.84268 v5,v5c,v5x -1.21181 -0.39732 -0.81449 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35864 1.00391 -0.64527 v5,v5c,v5x 0.35864 1.00391 -0.64527 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3199777 -3.3199777 -3.3148755 -3.3148755 -3.3062661 :EIG00006: -3.3051196 -1.6912294 -1.6737899 -0.7676183 -0.6599948 :EIG00011: -0.5029171 -0.5029171 -0.4782395 -0.4678932 -0.4678932 :EIG00016: -0.3795900 -0.2204989 -0.1127313 0.2689011 0.3081613 :EIG00021: 0.3149312 0.3308404 0.3308404 0.3428580 0.3428580 :EIG00026: 0.3571049 0.3998532 0.4059935 0.4059935 0.4523833 :EIG00031: 0.4523833 0.5160999 0.5491484 0.5802282 0.5841706 :EIG00036: 0.5841706 0.6038658 0.7367690 0.7875433 0.8001304 :EIG00041: 0.8001304 0.8125652 0.8744035 0.8804201 0.8895859 :EIG00046: 0.8895859 0.8990870 0.8990870 0.9009191 0.9024999 :EIG00051: 0.9109209 0.9109209 0.9147533 0.9197013 0.9242784 :EIG00056: 0.9242784 0.9552824 0.9735464 1.0002546 1.0324416 :EIG00061: 1.0559881 1.0890905 1.1239625 1.1239625 1.1248736 :EIG00066: 1.1300576 1.1300576 1.2248999 1.2981622 1.2981622 :EIG00071: 1.3102116 1.3895491 1.4508735 1.4508735 1.4798695 :EIG00076: 1.5033257 1.5181710 1.5732151 1.6777868 1.6777868 :EIG00081: 1.7017591 1.7510281 1.7510281 1.9062249 1.9476955 :EIG00086: 1.9476955 1.9626250 1.9909433 1.9909433 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383556 0.448396 2.00000000 :BAN00029: 29 0.399877 0.452836 2.00000000 :BAN00030: 30 0.424955 0.461939 2.00000000 :BAN00031: 31 0.452383 0.476937 2.00000000 :BAN00032: 32 0.463628 0.521984 2.00000000 :BAN00033: 33 0.490985 0.549148 2.00000000 :BAN00034: 34 0.492002 0.584637 1.99880056 :BAN00035: 35 0.520129 0.584637 1.99780064 :BAN00036: 36 0.529547 0.598734 1.77833972 :BAN00037: 37 0.550031 0.707564 0.12039218 :BAN00038: 38 0.551442 0.738260 0.10466690 :BAN00039: 39 0.626579 0.788363 0.00000000 :BAN00040: 40 0.627008 0.800130 0.00000000 :BAN00041: 41 0.791171 0.877131 0.00000000 :BAN00042: 42 0.812565 0.878294 0.00000000 :BAN00043: 43 0.856762 0.884228 0.00000000 Energy to separate low and high energystates: 0.16459 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08304 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65489 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868243 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3519 6.3771 6.1088 0.0247 2.0968 4.2803 0.0000 1.2477 1.2951 1.0876 2.4785 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1872 6.0594 -3.2724 0.0906 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4006 0.3177 0.4107 6.0182 0.5055 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.655078 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906684 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6881 0.0983 0.0102 0.5636 1.1246 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0271 -0.1474 0.0179 -0.3341 0.0014 -1.4300 0.0004 -1.9291 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.4136 1.6703 0.4120 0.0969 0.4995 0.0098 0.5058 :VZZ002: EFG INSIDE SPHERE 2 = -0.368588 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418892 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6647 0.1814 -0.5470 0.0310 -0.6225 0.0092 -0.6561 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3252 0.0161 0.3699 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.299872 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446221 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6649 4.7156 -0.4827 0.0204 -0.5300 0.0062 -0.5544 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3481 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.134899 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.410099159 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2625662736 = 26.126694103 sum_i Sigma_oo(i)*n(i)/2= 81.6230703698 *n/2= 81.6341596743 :EORB -0.642612433558 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214411378 Ry :2S 001: 2S -59.141980671 Ry :2PP001: 2P* -50.843933449 Ry :2P 001: 2P -49.926531560 Ry :3S 001: 3S -5.807004742 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.240 0.000 0.000 -401.240 :1S 002: 1S -152.080302971 Ry :2S 002: 2S -11.709555644 Ry :2PP002: 2P* -8.114921635 Ry :2P 002: 2P -8.047606625 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507538869 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.214 0.000 0.000 -790.214 :1S 004: 1S -2844.631731761 Ry :2S 004: 2S -451.615900564 Ry :2PP004: 2P* -425.830207068 Ry :2P 004: 2P -395.464854845 Ry :3S 004: 3S -95.620772618 Ry :3PP004: 3P* -84.754811454 Ry :3P 004: 3P -78.836328803 Ry :3DD004: 3D* -59.814483961 Ry :3D 004: 3D -58.548326070 Ry :4S 004: 4S -18.326898939 Ry :4PP004: 4P* -14.330110605 Ry :4P 004: 4P -13.072373548 Ry :4DD004: 4D* -6.524034461 Ry :4D 004: 4D -6.305931849 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.204438 0.000000 14883.129123 14889.333561 :RTO002: 2 12.227258 0.000000 2355.949794 2368.177052 :RTO003: 3 15.205091 0.000000 304.047064 319.252155 :RTO004: 4 321.397596 0.000000 350518.779933 350840.177529 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7198838 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667175 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057536 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188922 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434167 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7318897 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8652805 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061587 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189802 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436358 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010945 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003777 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000668 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001669 :DIS : CHARGE DISTANCE ( 0.0010945 for atom 1 spin 1) 0.0004265 :BIG check (qbig,qrms,qtot) 0.365D-03 0.414D-03 0.426D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73566 DISTAN 0.0001859 :CHARG: CLM CHARGE TOTAL 6.14370 DISTAN 0.0003175 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 100 :INFO : Reduction 0.9149 Expected 0.1901 Next 0.3425 All 0.9321 :INFO : Bounds 0.564D-01 0.200D+00 0.292D+00 0.564D-01 :DIRM : MEMORY 8/8 RESCALE 3.980 RED 0.915 PRED 0.190 NEXT 0.342 :INFO : DMIXM and Projections 0.564D-01 0.342D+00 :DIRP : |BROYD|= 0.170D-02 |PRATT|= 0.157D-03 ANGLE= 63.0 DEGREES :DIRB : |BROYD|= 0.965D-02 |PRATT|= 0.767D-03 ANGLE= 81.1 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7314788 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8655361 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061344 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189888 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436013 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551398 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.744 0.000 0.000 49.744 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.414 0.000 0.000 127.414 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.744 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.414 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.744000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.414000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE496:496. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51469E+00 :EFG001: EFG = 1.59593 *10**21 V / m**2 V20 TOT/SRF= 1.38212 -0.07408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79797 0.00000 0.00000 -0.79797 0.00000 0.00000 0.00000 -0.79797 0.00000 0.00000 -0.79797 0.00000 0.00000 0.00000 1.59593 0.00000 0.00000 1.59593 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33853E+00 :EFG002: EFG = -0.47119 *10**21 V / m**2 V20 TOT/SRF= -0.40806 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23560 0.00000 0.00000 0.23560 0.00000 0.00000 0.00000 0.23560 0.00000 0.00000 0.23560 0.00000 0.00000 0.00000 -0.47119 0.00000 0.00000 -0.47119 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66645E+00 :EFG003: EFG = 1.22395 *10**21 V / m**2 V20 TOT/SRF= 1.05997 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61197 0.00000 0.00000 -0.61197 0.00000 0.00000 0.00000 -0.61197 0.00000 0.00000 -0.61197 0.00000 0.00000 0.00000 1.22395 0.00000 0.00000 1.22395 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10442E+00 :EFG004: EFG = 1.13916 *10**21 V / m**2 V20 TOT/SRF= 0.98654 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56958 0.00000 0.00000 -0.56958 0.00000 0.00000 0.00000 -0.56958 0.00000 0.00000 -0.56958 0.00000 0.00000 0.00000 1.13916 0.00000 0.00000 1.13916 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.628 0.000 0.000 450.628 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.161 0.000 0.000 918.161 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692218E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692218E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812101E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812101E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748645E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748645E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125525E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125525E-02 :DEN : DENSITY INTEGRALS = -15949.631229 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22532 -0.39727 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61736 0.22532 -0.84268 v5,v5c,v5x -1.21171 -0.39727 -0.81444 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35863 1.00388 -0.64525 v5,v5c,v5x 0.35863 1.00388 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3198877 -3.3198877 -3.3147855 -3.3147855 -3.3060175 :EIG00006: -3.3048708 -1.6912865 -1.6738474 -0.7676529 -0.6600227 :EIG00011: -0.5029708 -0.5029708 -0.4782897 -0.4679477 -0.4679477 :EIG00016: -0.3796250 -0.2204633 -0.1126986 0.2689025 0.3082292 :EIG00021: 0.3148999 0.3308150 0.3308150 0.3429667 0.3429667 :EIG00026: 0.3571185 0.3999372 0.4060658 0.4060658 0.4523632 :EIG00031: 0.4523632 0.5162766 0.5492222 0.5803547 0.5843127 :EIG00036: 0.5843127 0.6039477 0.7367730 0.7875641 0.8002095 :EIG00041: 0.8002095 0.8125428 0.8744316 0.8803547 0.8895227 :EIG00046: 0.8895227 0.8990282 0.8990282 0.9008564 0.9024540 :EIG00051: 0.9108592 0.9108592 0.9147505 0.9196443 0.9242156 :EIG00056: 0.9242156 0.9552395 0.9735224 1.0002215 1.0324321 :EIG00061: 1.0559427 1.0891194 1.1239601 1.1239601 1.1248725 :EIG00066: 1.1300409 1.1300409 1.2249026 1.2981556 1.2981556 :EIG00071: 1.3102215 1.3895394 1.4508718 1.4508718 1.4799020 :EIG00076: 1.5033523 1.5181903 1.5731889 1.6778114 1.6778114 :EIG00081: 1.7017880 1.7510181 1.7510181 1.9062448 1.9476977 :EIG00086: 1.9476977 1.9626354 1.9909528 1.9909528 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383610 0.448393 2.00000000 :BAN00029: 29 0.399961 0.452813 2.00000000 :BAN00030: 30 0.424958 0.462072 2.00000000 :BAN00031: 31 0.452363 0.477051 2.00000000 :BAN00032: 32 0.463761 0.522165 2.00000000 :BAN00033: 33 0.491076 0.549222 2.00000000 :BAN00034: 34 0.492133 0.584775 1.99876638 :BAN00035: 35 0.520259 0.584775 1.99772157 :BAN00036: 36 0.529682 0.598843 1.77798038 :BAN00037: 37 0.550083 0.707625 0.12060375 :BAN00038: 38 0.551513 0.738270 0.10491502 :BAN00039: 39 0.626691 0.788419 0.00000000 :BAN00040: 40 0.627120 0.800210 0.00000000 :BAN00041: 41 0.791242 0.877069 0.00000000 :BAN00042: 42 0.812543 0.878231 0.00000000 :BAN00043: 43 0.856733 0.884183 0.00000000 Energy to separate low and high energystates: 0.16466 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08316 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65501 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867226 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3771 6.1079 0.0247 2.0968 4.2803 0.0000 1.2472 1.2953 1.0878 2.4775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1872 6.0594 -3.2722 0.0906 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4007 0.3177 0.4107 6.0172 0.5056 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.703941 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906933 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6884 0.0983 0.0102 0.5636 1.1247 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0271 -0.1474 0.0178 -0.3342 0.0014 -1.4302 0.0004 -1.9295 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4136 1.6705 0.4120 0.0969 0.4996 0.0097 0.5059 :VZZ002: EFG INSIDE SPHERE 2 = -0.368464 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418894 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6647 0.1814 -0.5471 0.0310 -0.6226 0.0092 -0.6562 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3252 0.0161 0.3700 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.300054 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446419 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6650 4.7156 -0.4827 0.0204 -0.5300 0.0062 -0.5544 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3481 0.3605 0.3465 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.134737 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.407131308 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2625662736 = 26.126694103 sum_i Sigma_oo(i)*n(i)/2= 81.6230703698 *n/2= 81.6341596743 :EORB -0.642612433558 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214865115 Ry :2S 001: 2S -59.142135118 Ry :2PP001: 2P* -50.844126749 Ry :2P 001: 2P -49.926721398 Ry :3S 001: 3S -5.806862136 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.891 0.000 0.000 -400.891 :1S 002: 1S -152.080267204 Ry :2S 002: 2S -11.709529529 Ry :2PP002: 2P* -8.114894705 Ry :2P 002: 2P -8.047579736 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507530406 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.595 0.000 0.000 -790.595 :1S 004: 1S -2844.631769706 Ry :2S 004: 2S -451.615946866 Ry :2PP004: 2P* -425.830251504 Ry :2P 004: 2P -395.464899935 Ry :3S 004: 3S -95.620834069 Ry :3PP004: 3P* -84.754872193 Ry :3P 004: 3P -78.836390197 Ry :3DD004: 3D* -59.814543451 Ry :3D 004: 3D -58.548385810 Ry :4S 004: 4S -18.326967889 Ry :4PP004: 4P* -14.330179394 Ry :4P 004: 4P -13.072442296 Ry :4DD004: 4D* -6.524102650 Ry :4D 004: 4D -6.305999991 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203519 0.000000 14883.135487 14889.339006 :RTO002: 2 12.227285 0.000000 2355.949767 2368.177053 :RTO003: 3 15.204990 0.000000 304.047018 319.252008 :RTO004: 4 321.399637 0.000000 350518.777978 350840.177616 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7210194 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657010 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060023 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188940 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436147 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7314788 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8655361 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061344 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189888 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436013 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011047 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001197 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000983 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000310 :DIS : CHARGE DISTANCE ( 0.0011047 for atom 1 spin 1) 0.0003384 :BIG check (qbig,qrms,qtot) 0.368D-03 0.395D-03 0.338D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73569 DISTAN 0.0001316 :CHARG: CLM CHARGE TOTAL 6.14369 DISTAN 0.0002728 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 101 :INFO : Reduction 0.7871 Expected 0.3425 Next 0.7353 All 0.8532 :INFO : Bounds 0.661D-01 0.200D+00 0.136D+00 0.661D-01 :DIRM : MEMORY 8/8 RESCALE 4.027 RED 0.787 PRED 0.342 NEXT 0.735 :INFO : DMIXM and Projections 0.661D-01 0.735D+00 :DIRP : |BROYD|= 0.153D-02 |PRATT|= 0.132D-03 ANGLE= 85.7 DEGREES :DIRB : |BROYD|= 0.719D-02 |PRATT|= 0.768D-03 ANGLE= 29.4 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7317264 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8653637 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061576 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189923 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436232 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551170 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.737 0.000 0.000 49.737 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.566 0.000 0.000 127.566 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.737 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.566 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.737000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.566000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE497:497. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51474E+00 :EFG001: EFG = 1.63272 *10**21 V / m**2 V20 TOT/SRF= 1.41398 -0.07389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81636 0.00000 0.00000 -0.81636 0.00000 0.00000 0.00000 -0.81636 0.00000 0.00000 -0.81636 0.00000 0.00000 0.00000 1.63272 0.00000 0.00000 1.63272 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33854E+00 :EFG002: EFG = -0.46583 *10**21 V / m**2 V20 TOT/SRF= -0.40342 -0.05030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23292 0.00000 0.00000 0.23292 0.00000 0.00000 0.00000 0.23292 0.00000 0.00000 0.23292 0.00000 0.00000 0.00000 -0.46583 0.00000 0.00000 -0.46583 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66645E+00 :EFG003: EFG = 1.22193 *10**21 V / m**2 V20 TOT/SRF= 1.05822 -0.05367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61096 0.00000 0.00000 -0.61096 0.00000 0.00000 0.00000 -0.61096 0.00000 0.00000 -0.61096 0.00000 0.00000 0.00000 1.22193 0.00000 0.00000 1.22193 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10442E+00 :EFG004: EFG = 1.13459 *10**21 V / m**2 V20 TOT/SRF= 0.98258 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56729 0.00000 0.00000 -0.56729 0.00000 0.00000 0.00000 -0.56729 0.00000 0.00000 -0.56729 0.00000 0.00000 0.00000 1.13459 0.00000 0.00000 1.13459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.795 0.000 0.000 449.795 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.171 0.000 0.000 918.171 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688955E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688955E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812282E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812282E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748944E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748944E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125708E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125708E-02 :DEN : DENSITY INTEGRALS = -15949.641409 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22533 -0.39725 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61735 0.22533 -0.84269 v5,v5c,v5x -1.21171 -0.39725 -0.81447 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35865 1.00391 -0.64526 v5,v5c,v5x 0.35865 1.00391 -0.64526 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3198271 -3.3198271 -3.3147247 -3.3147247 -3.3060017 :EIG00006: -3.3048550 -1.6912667 -1.6738273 -0.7676417 -0.6600141 :EIG00011: -0.5029563 -0.5029563 -0.4782687 -0.4679328 -0.4679328 :EIG00016: -0.3796068 -0.2204393 -0.1126840 0.2689187 0.3082339 :EIG00021: 0.3149061 0.3308243 0.3308243 0.3429769 0.3429769 :EIG00026: 0.3571396 0.3999851 0.4060818 0.4060818 0.4523726 :EIG00031: 0.4523726 0.5162786 0.5492761 0.5803530 0.5843329 :EIG00036: 0.5843329 0.6040069 0.7367788 0.7875714 0.8002222 :EIG00041: 0.8002222 0.8125492 0.8744907 0.8803804 0.8895465 :EIG00046: 0.8895465 0.8990544 0.8990544 0.9008809 0.9024726 :EIG00051: 0.9108878 0.9108878 0.9147790 0.9196671 0.9242421 :EIG00056: 0.9242421 0.9552447 0.9735441 1.0002296 1.0324410 :EIG00061: 1.0559499 1.0891219 1.1239714 1.1239714 1.1248668 :EIG00066: 1.1300594 1.1300594 1.2249189 1.2981651 1.2981651 :EIG00071: 1.3102213 1.3895616 1.4508844 1.4508844 1.4799324 :EIG00076: 1.5033641 1.5181979 1.5732020 1.6778269 1.6778269 :EIG00081: 1.7018192 1.7510257 1.7510257 1.9062417 1.9477030 :EIG00086: 1.9477030 1.9626506 1.9909709 1.9909709 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383634 0.448404 2.00000000 :BAN00029: 29 0.400009 0.452824 2.00000000 :BAN00030: 30 0.424967 0.462089 2.00000000 :BAN00031: 31 0.452373 0.477087 2.00000000 :BAN00032: 32 0.463778 0.522168 2.00000000 :BAN00033: 33 0.491084 0.549276 2.00000000 :BAN00034: 34 0.492160 0.584796 1.99874407 :BAN00035: 35 0.520288 0.584796 1.99767207 :BAN00036: 36 0.529696 0.598840 1.77820020 :BAN00037: 37 0.550110 0.707638 0.12053280 :BAN00038: 38 0.551538 0.738279 0.10485086 :BAN00039: 39 0.626735 0.788429 0.00000000 :BAN00040: 40 0.627163 0.800222 0.00000000 :BAN00041: 41 0.791254 0.877094 0.00000000 :BAN00042: 42 0.812549 0.878256 0.00000000 :BAN00043: 43 0.856751 0.884206 0.00000000 Energy to separate low and high energystates: 0.16467 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08316 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65484 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867947 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3519 6.3770 6.1086 0.0247 2.0968 4.2803 0.0000 1.2488 1.2973 1.0861 2.4763 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1872 6.0593 -3.2722 0.0906 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4007 0.3177 0.4108 6.0180 0.5055 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.681200 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906473 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6879 0.0984 0.0102 0.5635 1.1244 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0271 -0.1474 0.0178 -0.3343 0.0014 -1.4301 0.0004 -1.9294 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4135 1.6700 0.4120 0.0970 0.4996 0.0098 0.5059 :VZZ002: EFG INSIDE SPHERE 2 = -0.371206 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418868 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6647 0.1814 -0.5470 0.0310 -0.6226 0.0092 -0.6562 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3115 0.3252 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.298965 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446301 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6650 4.7156 -0.4827 0.0204 -0.5300 0.0062 -0.5544 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3560 0.2883 0.3483 0.3605 0.3464 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.128698 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.407197465 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2388288875 = 26.1229759557 sum_i Sigma_oo(i)*n(i)/2= 81.5997857047 *n/2= 81.6169563638 :EORB -0.643572925044 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214371773 Ry :2S 001: 2S -59.141836680 Ry :2PP001: 2P* -50.843802593 Ry :2P 001: 2P -49.926399540 Ry :3S 001: 3S -5.806812921 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.318 0.000 0.000 -400.318 :1S 002: 1S -152.080278374 Ry :2S 002: 2S -11.709522226 Ry :2PP002: 2P* -8.114888956 Ry :2P 002: 2P -8.047573919 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507512938 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.749 0.000 0.000 -790.749 :1S 004: 1S -2844.631793342 Ry :2S 004: 2S -451.615956237 Ry :2PP004: 2P* -425.830264078 Ry :2P 004: 2P -395.464911389 Ry :3S 004: 3S -95.620817833 Ry :3PP004: 3P* -84.754857151 Ry :3P 004: 3P -78.836374057 Ry :3DD004: 3D* -59.814530483 Ry :3D 004: 3D -58.548372422 Ry :4S 004: 4S -18.326937918 Ry :4PP004: 4P* -14.330149489 Ry :4P 004: 4P -13.072412222 Ry :4DD004: 4D* -6.524072918 Ry :4D 004: 4D -6.305970249 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.205104 0.000000 14883.131529 14889.336633 :RTO002: 2 12.226987 0.000000 2355.949601 2368.176588 :RTO003: 3 15.204974 0.000000 304.047002 319.251976 :RTO004: 4 321.397783 0.000000 350518.782309 350840.180092 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7207856 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664220 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055425 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188683 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434966 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7317264 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8653637 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061576 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189923 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436232 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008035 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005566 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001179 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001151 :DIS : CHARGE DISTANCE ( 0.0008035 for atom 1 spin 1) 0.0003983 :BIG check (qbig,qrms,qtot) 0.268D-03 0.350D-03 0.398D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73642 DISTAN 0.0002912 :CHARG: CLM CHARGE TOTAL 6.14369 DISTAN 0.0003019 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 102 :INFO : Reduction 1.7495 Expected 0.7353 Next 0.6581 All 1.1527 :INFO : Bounds 0.574D-01 0.200D+00 0.152D+00 0.574D-01 :DIRM : MEMORY 8/8 RESCALE 3.952 RED 1.749 PRED 0.735 NEXT 0.658 :INFO : DMIXM and Projections 0.574D-01 0.658D+00 :DIRP : |BROYD|= 0.280D-03 |PRATT|= 0.248D-03 ANGLE= 56.1 DEGREES :DIRB : |BROYD|= 0.105D-02 |PRATT|= 0.767D-03 ANGLE= 44.3 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7316889 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8653824 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061538 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189906 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436288 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553698 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.477 0.000 0.000 49.477 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.422 0.000 0.000 127.422 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.477 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.422 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.477000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.422000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE498:498. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51473E+00 :EFG001: EFG = 1.63511 *10**21 V / m**2 V20 TOT/SRF= 1.41604 -0.07389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81755 0.00000 0.00000 -0.81755 0.00000 0.00000 0.00000 -0.81755 0.00000 0.00000 -0.81755 0.00000 0.00000 0.00000 1.63511 0.00000 0.00000 1.63511 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33854E+00 :EFG002: EFG = -0.46506 *10**21 V / m**2 V20 TOT/SRF= -0.40276 -0.05030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23253 0.00000 0.00000 0.23253 0.00000 0.00000 0.00000 0.23253 0.00000 0.00000 0.23253 0.00000 0.00000 0.00000 -0.46506 0.00000 0.00000 -0.46506 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66646E+00 :EFG003: EFG = 1.22205 *10**21 V / m**2 V20 TOT/SRF= 1.05833 -0.05367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61102 0.00000 0.00000 -0.61102 0.00000 0.00000 0.00000 -0.61102 0.00000 0.00000 -0.61102 0.00000 0.00000 0.00000 1.22205 0.00000 0.00000 1.22205 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10443E+00 :EFG004: EFG = 1.13438 *10**21 V / m**2 V20 TOT/SRF= 0.98240 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56719 0.00000 0.00000 -0.56719 0.00000 0.00000 0.00000 -0.56719 0.00000 0.00000 -0.56719 0.00000 0.00000 0.00000 1.13438 0.00000 0.00000 1.13438 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.040 0.000 0.000 450.040 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.100 0.000 0.000 918.100 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689224E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689224E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813466E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813466E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748983E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748983E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125720E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125720E-02 :DEN : DENSITY INTEGRALS = -15949.642697 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22534 -0.39724 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61735 0.22534 -0.84268 v5,v5c,v5x -1.21171 -0.39724 -0.81447 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35865 1.00391 -0.64526 v5,v5c,v5x 0.35865 1.00391 -0.64526 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3198137 -3.3198137 -3.3147112 -3.3147112 -3.3060015 :EIG00006: -3.3048548 -1.6912629 -1.6738234 -0.7676411 -0.6600145 :EIG00011: -0.5029530 -0.5029530 -0.4782659 -0.4679294 -0.4679294 :EIG00016: -0.3796057 -0.2204458 -0.1126890 0.2689194 0.3082326 :EIG00021: 0.3149064 0.3308242 0.3308242 0.3429744 0.3429744 :EIG00026: 0.3571405 0.3999905 0.4060775 0.4060775 0.4523726 :EIG00031: 0.4523726 0.5162782 0.5492879 0.5803543 0.5843330 :EIG00036: 0.5843330 0.6040177 0.7367789 0.7875724 0.8002226 :EIG00041: 0.8002226 0.8125509 0.8744948 0.8803859 0.8895519 :EIG00046: 0.8895519 0.8990591 0.8990591 0.9008862 0.9024768 :EIG00051: 0.9108931 0.9108931 0.9147763 0.9196726 0.9242476 :EIG00056: 0.9242476 0.9552477 0.9735473 1.0002322 1.0324422 :EIG00061: 1.0559530 1.0891205 1.1239709 1.1239709 1.1248676 :EIG00066: 1.1300587 1.1300587 1.2249178 1.2981652 1.2981652 :EIG00071: 1.3102200 1.3895605 1.4508835 1.4508835 1.4799300 :EIG00076: 1.5033582 1.5181968 1.5732028 1.6778253 1.6778253 :EIG00081: 1.7018136 1.7510259 1.7510259 1.9062414 1.9477022 :EIG00086: 1.9477022 1.9626476 1.9909681 1.9909681 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383636 0.448404 2.00000000 :BAN00029: 29 0.400014 0.452824 2.00000000 :BAN00030: 30 0.424967 0.462091 2.00000000 :BAN00031: 31 0.452373 0.477090 2.00000000 :BAN00032: 32 0.463779 0.522168 2.00000000 :BAN00033: 33 0.491086 0.549288 2.00000000 :BAN00034: 34 0.492164 0.584796 1.99874583 :BAN00035: 35 0.520293 0.584796 1.99767671 :BAN00036: 36 0.529699 0.598841 1.77820759 :BAN00037: 37 0.550115 0.707641 0.12052601 :BAN00038: 38 0.551542 0.738280 0.10484386 :BAN00039: 39 0.626741 0.788430 0.00000000 :BAN00040: 40 0.627170 0.800223 0.00000000 :BAN00041: 41 0.791255 0.877099 0.00000000 :BAN00042: 42 0.812551 0.878261 0.00000000 :BAN00043: 43 0.856754 0.884210 0.00000000 Energy to separate low and high energystates: 0.16467 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08316 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867895 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3519 6.3770 6.1085 0.0247 2.0968 4.2803 0.0000 1.2489 1.2972 1.0861 2.4763 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1872 6.0593 -3.2722 0.0906 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4007 0.3177 0.4108 6.0179 0.5055 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.677767 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906495 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6879 0.0984 0.0102 0.5635 1.1244 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0271 -0.1474 0.0178 -0.3343 0.0014 -1.4301 0.0004 -1.9294 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4135 1.6700 0.4120 0.0970 0.4996 0.0098 0.5059 :VZZ002: EFG INSIDE SPHERE 2 = -0.371196 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418879 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6647 0.1814 -0.5470 0.0310 -0.6226 0.0092 -0.6562 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3115 0.3252 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.298938 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446293 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6650 4.7156 -0.4827 0.0204 -0.5300 0.0062 -0.5544 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3560 0.2883 0.3483 0.3605 0.3464 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.128980 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.407051458 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2388288875 = 26.1229759557 sum_i Sigma_oo(i)*n(i)/2= 81.5997857047 *n/2= 81.6169563638 :EORB -0.643572925044 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214323937 Ry :2S 001: 2S -59.141806319 Ry :2PP001: 2P* -50.843769880 Ry :2P 001: 2P -49.926367039 Ry :3S 001: 3S -5.806802999 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.533 0.000 0.000 -400.533 :1S 002: 1S -152.080278170 Ry :2S 002: 2S -11.709527064 Ry :2PP002: 2P* -8.114893393 Ry :2P 002: 2P -8.047578373 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507519569 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.692 0.000 0.000 -790.692 :1S 004: 1S -2844.631792416 Ry :2S 004: 2S -451.615953273 Ry :2PP004: 2P* -425.830261548 Ry :2P 004: 2P -395.464908706 Ry :3S 004: 3S -95.620811607 Ry :3PP004: 3P* -84.754851077 Ry :3P 004: 3P -78.836367852 Ry :3DD004: 3D* -59.814524663 Ry :3D 004: 3D -58.548366550 Ry :4S 004: 4S -18.326930858 Ry :4PP004: 4P* -14.330142514 Ry :4P 004: 4P -13.072405321 Ry :4DD004: 4D* -6.524066248 Ry :4D 004: 4D -6.305963610 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.205145 0.000000 14883.130913 14889.336059 :RTO002: 2 12.227013 0.000000 2355.949601 2368.176614 :RTO003: 3 15.204994 0.000000 304.047011 319.252005 :RTO004: 4 321.397570 0.000000 350518.782475 350840.180044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7208403 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663698 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055642 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188789 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434892 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7316889 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8653824 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061538 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189906 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436288 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007728 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005333 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001038 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001242 :DIS : CHARGE DISTANCE ( 0.0007728 for atom 1 spin 1) 0.0003835 :BIG check (qbig,qrms,qtot) 0.258D-03 0.337D-03 0.384D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73631 DISTAN 0.0002802 :CHARG: CLM CHARGE TOTAL 6.14369 DISTAN 0.0002785 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 103 :INFO : Reduction 0.9426 Expected 0.6581 Next 0.4137 All 0.9266 :INFO : Bounds 0.619D-01 0.200D+00 0.242D+00 0.619D-01 :DIRM : MEMORY 8/8 RESCALE 3.871 RED 0.943 PRED 0.658 NEXT 0.414 :INFO : DMIXM and Projections 0.619D-01 0.414D+00 :DIRP : |BROYD|= 0.877D-03 |PRATT|= 0.252D-03 ANGLE= 59.1 DEGREES :DIRB : |BROYD|= 0.159D-02 |PRATT|= 0.766D-03 ANGLE= 55.4 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7315479 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8653961 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061769 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190206 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436325 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553687 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.507 0.000 0.000 49.507 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.408 0.000 0.000 127.408 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.507 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.408 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.507000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.408000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE499:499. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51475E+00 :EFG001: EFG = 1.61577 *10**21 V / m**2 V20 TOT/SRF= 1.39930 -0.07393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80789 0.00000 0.00000 -0.80789 0.00000 0.00000 0.00000 -0.80789 0.00000 0.00000 -0.80789 0.00000 0.00000 0.00000 1.61577 0.00000 0.00000 1.61577 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33855E+00 :EFG002: EFG = -0.46477 *10**21 V / m**2 V20 TOT/SRF= -0.40250 -0.05033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23238 0.00000 0.00000 0.23238 0.00000 0.00000 0.00000 0.23238 0.00000 0.00000 0.23238 0.00000 0.00000 0.00000 -0.46477 0.00000 0.00000 -0.46477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66642E+00 :EFG003: EFG = 1.22208 *10**21 V / m**2 V20 TOT/SRF= 1.05835 -0.05367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61104 0.00000 0.00000 -0.61104 0.00000 0.00000 0.00000 -0.61104 0.00000 0.00000 -0.61104 0.00000 0.00000 0.00000 1.22208 0.00000 0.00000 1.22208 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10439E+00 :EFG004: EFG = 1.13937 *10**21 V / m**2 V20 TOT/SRF= 0.98673 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56969 0.00000 0.00000 -0.56969 0.00000 0.00000 0.00000 -0.56969 0.00000 0.00000 -0.56969 0.00000 0.00000 0.00000 1.13937 0.00000 0.00000 1.13937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.976 0.000 0.000 449.976 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.490 0.000 0.000 918.490 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688926E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688926E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813209E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813209E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748902E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748902E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125704E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125704E-02 :DEN : DENSITY INTEGRALS = -15949.639981 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22532 -0.39721 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61736 0.22532 -0.84268 v5,v5c,v5x -1.21168 -0.39721 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35863 1.00388 -0.64525 v5,v5c,v5x 0.35863 1.00388 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3198169 -3.3198169 -3.3147144 -3.3147144 -3.3059788 :EIG00006: -3.3048321 -1.6912924 -1.6738525 -0.7676637 -0.6600367 :EIG00011: -0.5029844 -0.5029844 -0.4782891 -0.4679604 -0.4679604 :EIG00016: -0.3796245 -0.2204344 -0.1126764 0.2689082 0.3082413 :EIG00021: 0.3148818 0.3308036 0.3308036 0.3429852 0.3429852 :EIG00026: 0.3571328 0.3999898 0.4060872 0.4060872 0.4523514 :EIG00031: 0.4523514 0.5162942 0.5492851 0.5803637 0.5843436 :EIG00036: 0.5843436 0.6040117 0.7367742 0.7875641 0.8002293 :EIG00041: 0.8002293 0.8125360 0.8744979 0.8803533 0.8895198 :EIG00046: 0.8895198 0.8990341 0.8990341 0.9008584 0.9024555 :EIG00051: 0.9108664 0.9108664 0.9147737 0.9196463 0.9242156 :EIG00056: 0.9242156 0.9552199 0.9735265 1.0002095 1.0324279 :EIG00061: 1.0559231 1.0891109 1.1239634 1.1239634 1.1248569 :EIG00066: 1.1300457 1.1300457 1.2249067 1.2981569 1.2981569 :EIG00071: 1.3102080 1.3895565 1.4508752 1.4508752 1.4799343 :EIG00076: 1.5033648 1.5182001 1.5731855 1.6778205 1.6778205 :EIG00081: 1.7018208 1.7510095 1.7510095 1.9062346 1.9476931 :EIG00086: 1.9476931 1.9626430 1.9909643 1.9909643 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383639 0.448387 2.00000000 :BAN00029: 29 0.400014 0.452804 2.00000000 :BAN00030: 30 0.424952 0.462099 2.00000000 :BAN00031: 31 0.452351 0.477094 2.00000000 :BAN00032: 32 0.463788 0.522184 2.00000000 :BAN00033: 33 0.491090 0.549285 2.00000000 :BAN00034: 34 0.492171 0.584806 1.99874333 :BAN00035: 35 0.520299 0.584806 1.99766996 :BAN00036: 36 0.529706 0.598850 1.77817262 :BAN00037: 37 0.550115 0.707643 0.12055602 :BAN00038: 38 0.551544 0.738276 0.10487487 :BAN00039: 39 0.626744 0.788432 0.00000000 :BAN00040: 40 0.627172 0.800229 0.00000000 :BAN00041: 41 0.791259 0.877068 0.00000000 :BAN00042: 42 0.812536 0.878230 0.00000000 :BAN00043: 43 0.856735 0.884187 0.00000000 Energy to separate low and high energystates: 0.16468 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08317 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867861 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3519 6.3770 6.1085 0.0247 2.0968 4.2803 0.0000 1.2488 1.2973 1.0862 2.4762 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0973 -0.1871 6.0593 -3.2722 0.0906 -0.1327 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4007 0.3177 0.4108 6.0179 0.5055 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.685410 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906461 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6878 0.0984 0.0102 0.5635 1.1244 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0271 -0.1474 0.0178 -0.3343 0.0014 -1.4301 0.0004 -1.9294 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4135 1.6700 0.4120 0.0970 0.4996 0.0098 0.5059 :VZZ002: EFG INSIDE SPHERE 2 = -0.370760 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418860 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6648 0.1814 -0.5471 0.0310 -0.6226 0.0092 -0.6562 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3115 0.3252 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.298871 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446338 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6650 4.7156 -0.4827 0.0204 -0.5300 0.0062 -0.5544 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3560 0.2883 0.3483 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.129165 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.407550752 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2388288875 = 26.1229759557 sum_i Sigma_oo(i)*n(i)/2= 81.5997857047 *n/2= 81.6169563638 :EORB -0.643572925044 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214244662 Ry :2S 001: 2S -59.141776957 Ry :2PP001: 2P* -50.843734322 Ry :2P 001: 2P -49.926332035 Ry :3S 001: 3S -5.806798457 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.556 0.000 0.000 -400.556 :1S 002: 1S -152.080244034 Ry :2S 002: 2S -11.709501939 Ry :2PP002: 2P* -8.114867588 Ry :2P 002: 2P -8.047552601 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507520780 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.936 0.000 0.000 -790.936 :1S 004: 1S -2844.631852509 Ry :2S 004: 2S -451.616005379 Ry :2PP004: 2P* -425.830315344 Ry :2P 004: 2P -395.464961903 Ry :3S 004: 3S -95.620850336 Ry :3PP004: 3P* -84.754890443 Ry :3P 004: 3P -78.836406620 Ry :3DD004: 3D* -59.814565102 Ry :3D 004: 3D -58.548406763 Ry :4S 004: 4S -18.326961333 Ry :4PP004: 4P* -14.330172975 Ry :4P 004: 4P -13.072435635 Ry :4DD004: 4D* -6.524096482 Ry :4D 004: 4D -6.305993803 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.205070 0.000000 14883.128186 14889.333256 :RTO002: 2 12.226875 0.000000 2355.949721 2368.176596 :RTO003: 3 15.204904 0.000000 304.046994 319.251899 :RTO004: 4 321.397830 0.000000 350518.783935 350840.181765 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7209262 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663359 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055299 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188595 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435339 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7315479 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8653961 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061769 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190206 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436325 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007129 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005855 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001582 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001069 :DIS : CHARGE DISTANCE ( 0.0007129 for atom 1 spin 1) 0.0003909 :BIG check (qbig,qrms,qtot) 0.238D-03 0.333D-03 0.391D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73544 DISTAN 0.0002557 :CHARG: CLM CHARGE TOTAL 6.14370 DISTAN 0.0002600 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 104 :INFO : Reduction 0.9233 Expected 0.4137 Next 0.4551 All 0.9313 :INFO : Bounds 0.665D-01 0.200D+00 0.220D+00 0.665D-01 :DIRM : MEMORY 8/8 RESCALE 3.822 RED 0.923 PRED 0.414 NEXT 0.455 :INFO : DMIXM and Projections 0.665D-01 0.455D+00 :DIRP : |BROYD|= 0.343D-03 |PRATT|= 0.244D-03 ANGLE= 62.0 DEGREES :DIRB : |BROYD|= 0.897D-03 |PRATT|= 0.765D-03 ANGLE= 49.1 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7315046 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8654153 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061720 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190321 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436282 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553663 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.420 0.000 0.000 49.420 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.554 0.000 0.000 127.554 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.420 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.554 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.420000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.554000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE500:500. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51477E+00 :EFG001: EFG = 1.61064 *10**21 V / m**2 V20 TOT/SRF= 1.39485 -0.07393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80532 0.00000 0.00000 -0.80532 0.00000 0.00000 0.00000 -0.80532 0.00000 0.00000 -0.80532 0.00000 0.00000 0.00000 1.61064 0.00000 0.00000 1.61064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33856E+00 :EFG002: EFG = -0.46443 *10**21 V / m**2 V20 TOT/SRF= -0.40221 -0.05033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23222 0.00000 0.00000 0.23222 0.00000 0.00000 0.00000 0.23222 0.00000 0.00000 0.23222 0.00000 0.00000 0.00000 -0.46443 0.00000 0.00000 -0.46443 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66640E+00 :EFG003: EFG = 1.22212 *10**21 V / m**2 V20 TOT/SRF= 1.05838 -0.05367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61106 0.00000 0.00000 -0.61106 0.00000 0.00000 0.00000 -0.61106 0.00000 0.00000 -0.61106 0.00000 0.00000 0.00000 1.22212 0.00000 0.00000 1.22212 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10438E+00 :EFG004: EFG = 1.14092 *10**21 V / m**2 V20 TOT/SRF= 0.98807 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57046 0.00000 0.00000 -0.57046 0.00000 0.00000 0.00000 -0.57046 0.00000 0.00000 -0.57046 0.00000 0.00000 0.00000 1.14092 0.00000 0.00000 1.14092 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.905 0.000 0.000 449.905 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.684 0.000 0.000 918.684 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688879E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688879E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813573E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813573E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748897E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748897E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125715E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125715E-02 :DEN : DENSITY INTEGRALS = -15949.637868 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22530 -0.39718 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61737 0.22530 -0.84268 v5,v5c,v5x -1.21166 -0.39718 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00387 -0.64525 v5,v5c,v5x 0.35862 1.00387 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3198097 -3.3198097 -3.3147072 -3.3147072 -3.3059690 :EIG00006: -3.3048223 -1.6913087 -1.6738687 -0.7676753 -0.6600477 :EIG00011: -0.5030007 -0.5030007 -0.4783022 -0.4679767 -0.4679767 :EIG00016: -0.3796349 -0.2204278 -0.1126705 0.2689047 0.3082462 :EIG00021: 0.3148697 0.3307934 0.3307934 0.3429927 0.3429927 :EIG00026: 0.3571318 0.3999989 0.4060938 0.4060938 0.4523409 :EIG00031: 0.4523409 0.5163033 0.5492942 0.5803686 0.5843522 :EIG00036: 0.5843522 0.6040186 0.7367716 0.7875594 0.8002327 :EIG00041: 0.8002327 0.8125267 0.8745047 0.8803343 0.8895009 :EIG00046: 0.8895009 0.8990183 0.8990183 0.9008412 0.9024418 :EIG00051: 0.9108495 0.9108495 0.9147723 0.9196298 0.9241966 :EIG00056: 0.9241966 0.9552058 0.9735140 1.0001973 1.0324187 :EIG00061: 1.0559078 1.0891076 1.1239603 1.1239603 1.1248506 :EIG00066: 1.1300393 1.1300393 1.2249015 1.2981522 1.2981522 :EIG00071: 1.3102021 1.3895550 1.4508717 1.4508717 1.4799383 :EIG00076: 1.5033684 1.5182017 1.5731769 1.6778200 1.6778200 :EIG00081: 1.7018262 1.7510017 1.7510017 1.9062323 1.9476887 :EIG00086: 1.9476887 1.9626418 1.9909632 1.9909632 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383644 0.448378 2.00000000 :BAN00029: 29 0.400023 0.452795 2.00000000 :BAN00030: 30 0.424945 0.462107 2.00000000 :BAN00031: 31 0.452341 0.477102 2.00000000 :BAN00032: 32 0.463796 0.522193 2.00000000 :BAN00033: 33 0.491093 0.549294 2.00000000 :BAN00034: 34 0.492180 0.584814 1.99873832 :BAN00035: 35 0.520308 0.584814 1.99765844 :BAN00036: 36 0.529713 0.598854 1.77816969 :BAN00037: 37 0.550120 0.707646 0.12055620 :BAN00038: 38 0.551550 0.738274 0.10487734 :BAN00039: 39 0.626751 0.788432 0.00000000 :BAN00040: 40 0.627180 0.800233 0.00000000 :BAN00041: 41 0.791261 0.877049 0.00000000 :BAN00042: 42 0.812527 0.878211 0.00000000 :BAN00043: 43 0.856724 0.884172 0.00000000 Energy to separate low and high energystates: 0.16469 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08317 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867806 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3519 6.3770 6.1084 0.0247 2.0968 4.2803 0.0000 1.2488 1.2973 1.0862 2.4762 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2722 0.0906 -0.1327 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4007 0.3177 0.4108 6.0178 0.5055 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.686631 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906466 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6879 0.0984 0.0102 0.5635 1.1244 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0271 -0.1474 0.0178 -0.3343 0.0014 -1.4301 0.0004 -1.9294 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4135 1.6700 0.4120 0.0970 0.4996 0.0098 0.5059 :VZZ002: EFG INSIDE SPHERE 2 = -0.370750 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418852 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6648 0.1814 -0.5471 0.0310 -0.6226 0.0092 -0.6562 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3115 0.3252 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.298826 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446365 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6650 4.7156 -0.4828 0.0204 -0.5300 0.0062 -0.5544 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3560 0.2883 0.3483 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.129031 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.407668412 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2388288875 = 26.1229759557 sum_i Sigma_oo(i)*n(i)/2= 81.5997857047 *n/2= 81.6169563638 :EORB -0.643572925044 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214222677 Ry :2S 001: 2S -59.141769755 Ry :2PP001: 2P* -50.843725430 Ry :2P 001: 2P -49.926323292 Ry :3S 001: 3S -5.806791027 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.541 0.000 0.000 -400.541 :1S 002: 1S -152.080243105 Ry :2S 002: 2S -11.709500249 Ry :2PP002: 2P* -8.114865979 Ry :2P 002: 2P -8.047550987 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507523923 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.071 0.000 0.000 -791.071 :1S 004: 1S -2844.631885276 Ry :2S 004: 2S -451.616035349 Ry :2PP004: 2P* -425.830345907 Ry :2P 004: 2P -395.464992256 Ry :3S 004: 3S -95.620875328 Ry :3PP004: 3P* -84.754915680 Ry :3P 004: 3P -78.836431611 Ry :3DD004: 3D* -59.814590754 Ry :3D 004: 3D -58.548432326 Ry :4S 004: 4S -18.326981751 Ry :4PP004: 4P* -14.330193285 Ry :4P 004: 4P -13.072455761 Ry :4DD004: 4D* -6.524116290 Ry :4D 004: 4D -6.306013551 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.204996 0.000000 14883.127492 14889.332488 :RTO002: 2 12.226860 0.000000 2355.949803 2368.176663 :RTO003: 3 15.204870 0.000000 304.046988 319.251858 :RTO004: 4 321.398162 0.000000 350518.784597 350840.182759 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7209869 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662807 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055348 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188522 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435611 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7315046 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8654153 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061720 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190321 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436282 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006534 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005774 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001791 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000956 :DIS : CHARGE DISTANCE ( 0.0006534 for atom 1 spin 1) 0.0003764 :BIG check (qbig,qrms,qtot) 0.218D-03 0.317D-03 0.376D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73517 DISTAN 0.0002452 :CHARG: CLM CHARGE TOTAL 6.14370 DISTAN 0.0002431 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 105 :INFO : Reduction 0.9469 Expected 0.4551 Next 0.4855 All 0.9375 :INFO : Bounds 0.709D-01 0.200D+00 0.206D+00 0.709D-01 :DIRM : MEMORY 8/8 RESCALE 3.768 RED 0.947 PRED 0.455 NEXT 0.485 :INFO : DMIXM and Projections 0.709D-01 0.485D+00 :DIRP : |BROYD|= 0.318D-04 |PRATT|= 0.246D-03 ANGLE= 119.1 DEGREES :DIRB : |BROYD|= 0.146D-03 |PRATT|= 0.764D-03 ANGLE= 130.1 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7315059 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8654119 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061749 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190311 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436292 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553646 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.364 0.000 0.000 49.364 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.613 0.000 0.000 127.613 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.364 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.613 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.364000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.613000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE501:501. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51476E+00 :EFG001: EFG = 1.61025 *10**21 V / m**2 V20 TOT/SRF= 1.39452 -0.07393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80513 0.00000 0.00000 -0.80513 0.00000 0.00000 0.00000 -0.80513 0.00000 0.00000 -0.80513 0.00000 0.00000 0.00000 1.61025 0.00000 0.00000 1.61025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33856E+00 :EFG002: EFG = -0.46446 *10**21 V / m**2 V20 TOT/SRF= -0.40223 -0.05033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23223 0.00000 0.00000 0.23223 0.00000 0.00000 0.00000 0.23223 0.00000 0.00000 0.23223 0.00000 0.00000 0.00000 -0.46446 0.00000 0.00000 -0.46446 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66640E+00 :EFG003: EFG = 1.22213 *10**21 V / m**2 V20 TOT/SRF= 1.05840 -0.05367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61107 0.00000 0.00000 -0.61107 0.00000 0.00000 0.00000 -0.61107 0.00000 0.00000 -0.61107 0.00000 0.00000 0.00000 1.22213 0.00000 0.00000 1.22213 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10438E+00 :EFG004: EFG = 1.14098 *10**21 V / m**2 V20 TOT/SRF= 0.98812 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57049 0.00000 0.00000 -0.57049 0.00000 0.00000 0.00000 -0.57049 0.00000 0.00000 -0.57049 0.00000 0.00000 0.00000 1.14098 0.00000 0.00000 1.14098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.913 0.000 0.000 449.913 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.675 0.000 0.000 918.675 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688862E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688862E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813465E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813465E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748889E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748889E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125709E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125709E-02 :DEN : DENSITY INTEGRALS = -15949.638128 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22530 -0.39718 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61737 0.22530 -0.84268 v5,v5c,v5x -1.21166 -0.39718 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00387 -0.64525 v5,v5c,v5x 0.35862 1.00387 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3198117 -3.3198117 -3.3147093 -3.3147093 -3.3059697 :EIG00006: -3.3048230 -1.6913073 -1.6738673 -0.7676748 -0.6600474 :EIG00011: -0.5029994 -0.5029994 -0.4783011 -0.4679753 -0.4679753 :EIG00016: -0.3796342 -0.2204285 -0.1126708 0.2689045 0.3082457 :EIG00021: 0.3148702 0.3307938 0.3307938 0.3429919 0.3429919 :EIG00026: 0.3571312 0.3999966 0.4060930 0.4060930 0.4523412 :EIG00031: 0.4523412 0.5163024 0.5492918 0.5803682 0.5843510 :EIG00036: 0.5843510 0.6040164 0.7367718 0.7875599 0.8002325 :EIG00041: 0.8002325 0.8125278 0.8745032 0.8803360 0.8895027 :EIG00046: 0.8895027 0.8990198 0.8990198 0.9008429 0.9024432 :EIG00051: 0.9108512 0.9108512 0.9147723 0.9196314 0.9241983 :EIG00056: 0.9241983 0.9552070 0.9735152 1.0001984 1.0324197 :EIG00061: 1.0559090 1.0891077 1.1239604 1.1239604 1.1248512 :EIG00066: 1.1300397 1.1300397 1.2249017 1.2981526 1.2981526 :EIG00071: 1.3102025 1.3895550 1.4508719 1.4508719 1.4799378 :EIG00076: 1.5033683 1.5182015 1.5731775 1.6778197 1.6778197 :EIG00081: 1.7018254 1.7510022 1.7510022 1.9062325 1.9476891 :EIG00086: 1.9476891 1.9626417 1.9909632 1.9909632 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383643 0.448379 2.00000000 :BAN00029: 29 0.400020 0.452795 2.00000000 :BAN00030: 30 0.424945 0.462105 2.00000000 :BAN00031: 31 0.452341 0.477101 2.00000000 :BAN00032: 32 0.463795 0.522193 2.00000000 :BAN00033: 33 0.491093 0.549292 2.00000000 :BAN00034: 34 0.492179 0.584813 1.99873922 :BAN00035: 35 0.520306 0.584813 1.99766046 :BAN00036: 36 0.529712 0.598854 1.77816395 :BAN00037: 37 0.550119 0.707646 0.12055778 :BAN00038: 38 0.551549 0.738274 0.10487860 :BAN00039: 39 0.626750 0.788433 0.00000000 :BAN00040: 40 0.627178 0.800233 0.00000000 :BAN00041: 41 0.791261 0.877051 0.00000000 :BAN00042: 42 0.812528 0.878213 0.00000000 :BAN00043: 43 0.856725 0.884174 0.00000000 Energy to separate low and high energystates: 0.16469 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08317 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867818 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3519 6.3770 6.1085 0.0247 2.0968 4.2803 0.0000 1.2488 1.2973 1.0862 2.4762 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2722 0.0906 -0.1327 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4007 0.3177 0.4108 6.0178 0.5055 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.686896 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906461 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6878 0.0984 0.0102 0.5635 1.1244 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0271 -0.1474 0.0178 -0.3343 0.0014 -1.4301 0.0004 -1.9294 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4135 1.6700 0.4120 0.0970 0.4996 0.0098 0.5059 :VZZ002: EFG INSIDE SPHERE 2 = -0.370729 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418854 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6648 0.1814 -0.5471 0.0310 -0.6226 0.0092 -0.6562 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3115 0.3252 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.298826 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446362 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6650 4.7156 -0.4827 0.0204 -0.5300 0.0062 -0.5544 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3560 0.2883 0.3483 0.3605 0.3464 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.129085 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.407690252 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2388288875 = 26.1229759557 sum_i Sigma_oo(i)*n(i)/2= 81.5997857047 *n/2= 81.6169563638 :EORB -0.643572925044 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214222574 Ry :2S 001: 2S -59.141769651 Ry :2PP001: 2P* -50.843725288 Ry :2P 001: 2P -49.926323154 Ry :3S 001: 3S -5.806792541 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.541 0.000 0.000 -400.541 :1S 002: 1S -152.080240758 Ry :2S 002: 2S -11.709498589 Ry :2PP002: 2P* -8.114864262 Ry :2P 002: 2P -8.047549273 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507524651 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.063 0.000 0.000 -791.063 :1S 004: 1S -2844.631881442 Ry :2S 004: 2S -451.616031863 Ry :2PP004: 2P* -425.830342345 Ry :2P 004: 2P -395.464988720 Ry :3S 004: 3S -95.620872502 Ry :3PP004: 3P* -84.754912822 Ry :3P 004: 3P -78.836428786 Ry :3DD004: 3D* -59.814587839 Ry :3D 004: 3D -58.548429423 Ry :4S 004: 4S -18.326979626 Ry :4PP004: 4P* -14.330191181 Ry :4P 004: 4P -13.072453690 Ry :4DD004: 4D* -6.524114279 Ry :4D 004: 4D -6.306011551 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.205008 0.000000 14883.127457 14889.332464 :RTO002: 2 12.226852 0.000000 2355.949795 2368.176647 :RTO003: 3 15.204874 0.000000 304.046989 319.251863 :RTO004: 4 321.398110 0.000000 350518.784482 350840.182593 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7209757 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662923 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055303 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188541 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435577 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7315059 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8654119 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061749 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190311 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436292 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006639 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005839 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001760 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000966 :DIS : CHARGE DISTANCE ( 0.0006639 for atom 1 spin 1) 0.0003801 :BIG check (qbig,qrms,qtot) 0.221D-03 0.321D-03 0.380D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73517 DISTAN 0.0002465 :CHARG: CLM CHARGE TOTAL 6.14370 DISTAN 0.0002463 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 106 :INFO : Reduction 1.0094 Expected 0.4855 Next 0.5485 All 1.0125 :INFO : Bounds 0.701D-01 0.200D+00 0.182D+00 0.701D-01 :DIRM : MEMORY 8/8 RESCALE 3.719 RED 1.009 PRED 0.485 NEXT 0.549 :INFO : DMIXM and Projections 0.701D-01 0.549D+00 :DIRP : |BROYD|= 0.196D-02 |PRATT|= 0.241D-03 ANGLE= 53.7 DEGREES :DIRB : |BROYD|= 0.671D-02 |PRATT|= 0.763D-03 ANGLE= 44.9 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7313188 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8656258 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060573 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190398 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436178 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553649 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.372 0.000 0.000 49.372 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.612 0.000 0.000 127.612 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.372 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.612 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.372000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.612000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE502:502. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51479E+00 :EFG001: EFG = 1.59333 *10**21 V / m**2 V20 TOT/SRF= 1.37987 -0.07402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79667 0.00000 0.00000 -0.79667 0.00000 0.00000 0.00000 -0.79667 0.00000 0.00000 -0.79667 0.00000 0.00000 0.00000 1.59333 0.00000 0.00000 1.59333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33854E+00 :EFG002: EFG = -0.46200 *10**21 V / m**2 V20 TOT/SRF= -0.40010 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23100 0.00000 0.00000 0.23100 0.00000 0.00000 0.00000 0.23100 0.00000 0.00000 0.23100 0.00000 0.00000 0.00000 -0.46200 0.00000 0.00000 -0.46200 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66636E+00 :EFG003: EFG = 1.22289 *10**21 V / m**2 V20 TOT/SRF= 1.05905 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61144 0.00000 0.00000 -0.61144 0.00000 0.00000 0.00000 -0.61144 0.00000 0.00000 -0.61144 0.00000 0.00000 0.00000 1.22289 0.00000 0.00000 1.22289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10435E+00 :EFG004: EFG = 1.14425 *10**21 V / m**2 V20 TOT/SRF= 0.99095 0.00523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57212 0.00000 0.00000 -0.57212 0.00000 0.00000 0.00000 -0.57212 0.00000 0.00000 -0.57212 0.00000 0.00000 0.00000 1.14425 0.00000 0.00000 1.14425 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.529 0.000 0.000 450.529 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.529 0.000 0.000 918.529 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689535E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689535E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818474E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818474E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748898E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748898E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125703E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125703E-02 :DEN : DENSITY INTEGRALS = -15949.631495 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22528 -0.39710 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61739 0.22528 -0.84267 v5,v5c,v5x -1.21159 -0.39710 -0.81449 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35859 1.00384 -0.64525 v5,v5c,v5x 0.35859 1.00384 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3197558 -3.3197558 -3.3146533 -3.3146533 -3.3059235 :EIG00006: -3.3047767 -1.6913500 -1.6739099 -0.7677179 -0.6600940 :EIG00011: -0.5030408 -0.5030408 -0.4783378 -0.4680166 -0.4680166 :EIG00016: -0.3796705 -0.2204451 -0.1126887 0.2688873 0.3082497 :EIG00021: 0.3148274 0.3307545 0.3307545 0.3430072 0.3430072 :EIG00026: 0.3571228 0.4000349 0.4060928 0.4060928 0.4522999 :EIG00031: 0.4522999 0.5163444 0.5493493 0.5803942 0.5843820 :EIG00036: 0.5843820 0.6040622 0.7367543 0.7875500 0.8002372 :EIG00041: 0.8002372 0.8125018 0.8745220 0.8802862 0.8894531 :EIG00046: 0.8894531 0.8989746 0.8989746 0.9007960 0.9024034 :EIG00051: 0.9108039 0.9108039 0.9147506 0.9195861 0.9241474 :EIG00056: 0.9241474 0.9551730 0.9734798 1.0001651 1.0323919 :EIG00061: 1.0558724 1.0890959 1.1239421 1.1239421 1.1248276 :EIG00066: 1.1300124 1.1300124 1.2248769 1.2981291 1.2981291 :EIG00071: 1.3101806 1.3895379 1.4508501 1.4508501 1.4799307 :EIG00076: 1.5033521 1.5181917 1.5731495 1.6778120 1.6778120 :EIG00081: 1.7018140 1.7509721 1.7509721 1.9062286 1.9476674 :EIG00086: 1.9476674 1.9626282 1.9909472 1.9909472 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383656 0.448346 2.00000000 :BAN00029: 29 0.400059 0.452755 2.00000000 :BAN00030: 30 0.424916 0.462138 2.00000000 :BAN00031: 31 0.452300 0.477138 2.00000000 :BAN00032: 32 0.463828 0.522235 2.00000000 :BAN00033: 33 0.491109 0.549349 2.00000000 :BAN00034: 34 0.492221 0.584843 1.99872974 :BAN00035: 35 0.520351 0.584843 1.99763986 :BAN00036: 36 0.529743 0.598872 1.77816153 :BAN00037: 37 0.550148 0.707657 0.12056761 :BAN00038: 38 0.551579 0.738260 0.10490126 :BAN00039: 39 0.626789 0.788431 0.00000000 :BAN00040: 40 0.627218 0.800237 0.00000000 :BAN00041: 41 0.791263 0.877003 0.00000000 :BAN00042: 42 0.812502 0.878165 0.00000000 :BAN00043: 43 0.856694 0.884134 0.00000000 Energy to separate low and high energystates: 0.16469 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08320 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65489 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867369 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3519 6.3770 6.1080 0.0247 2.0968 4.2803 0.0000 1.2487 1.2972 1.0861 2.4760 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2721 0.0906 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4007 0.3177 0.4108 6.0174 0.5056 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.686320 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906647 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0984 0.0102 0.5635 1.1245 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1474 0.0178 -0.3343 0.0014 -1.4302 0.0004 -1.9295 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4135 1.6702 0.4120 0.0970 0.4996 0.0098 0.5059 :VZZ002: EFG INSIDE SPHERE 2 = -0.371070 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418908 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6648 0.1814 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3115 0.3252 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.298614 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446419 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7156 -0.4828 0.0204 -0.5301 0.0062 -0.5544 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3560 0.2883 0.3483 0.3605 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.129398 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.407912787 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2388288875 = 26.1229759557 sum_i Sigma_oo(i)*n(i)/2= 81.5997857047 *n/2= 81.6169563638 :EORB -0.643572925044 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214125426 Ry :2S 001: 2S -59.141726102 Ry :2PP001: 2P* -50.843675635 Ry :2P 001: 2P -49.926274039 Ry :3S 001: 3S -5.806740519 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.217 0.000 0.000 -401.217 :1S 002: 1S -152.080344392 Ry :2S 002: 2S -11.709585242 Ry :2PP002: 2P* -8.114952374 Ry :2P 002: 2P -8.047637290 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507596039 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.826 0.000 0.000 -790.826 :1S 004: 1S -2844.631952105 Ry :2S 004: 2S -451.616099708 Ry :2PP004: 2P* -425.830410744 Ry :2P 004: 2P -395.465056918 Ry :3S 004: 3S -95.620934981 Ry :3PP004: 3P* -84.754975590 Ry :3P 004: 3P -78.836491230 Ry :3DD004: 3D* -59.814651100 Ry :3D 004: 3D -58.548492575 Ry :4S 004: 4S -18.327034139 Ry :4PP004: 4P* -14.330245433 Ry :4P 004: 4P -13.072507553 Ry :4DD004: 4D* -6.524167333 Ry :4D 004: 4D -6.306064468 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.204669 0.000000 14883.125118 14889.329787 :RTO002: 2 12.227188 0.000000 2355.950338 2368.177526 :RTO003: 3 15.204935 0.000000 304.047031 319.251967 :RTO004: 4 321.398923 0.000000 350518.784538 350840.183461 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7212792 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8658432 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057166 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189081 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436147 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7313188 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8656258 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060573 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190398 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436178 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003205 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003148 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001237 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000857 :DIS : CHARGE DISTANCE ( 0.0003205 for atom 1 spin 1) 0.0002112 :BIG check (qbig,qrms,qtot) 0.107D-03 0.167D-03 0.211D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73425 DISTAN 0.0001894 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0001189 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 107 :INFO : Reduction 0.6416 Expected 0.5485 Next 0.7835 All 0.5146 :INFO : Bounds 0.136D+00 0.200D+00 0.128D+00 0.128D+00 :DIRM : MEMORY 8/8 RESCALE 3.495 RED 0.642 PRED 0.549 NEXT 0.783 :INFO : DMIXM and Projections 0.128D+00 0.783D+00 :DIRP : |BROYD|= 0.119D-02 |PRATT|= 0.317D-03 ANGLE= 58.1 DEGREES :DIRB : |BROYD|= 0.426D-02 |PRATT|= 0.711D-03 ANGLE= 56.0 DEGREES MSEC1 MIXING SCHEME WITH 0.128 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7313971 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657847 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058904 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190150 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436114 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553543 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.312 0.000 0.000 49.312 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.703 0.000 0.000 127.703 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.312 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.703 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.312000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.703000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE503:503. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51480E+00 :EFG001: EFG = 1.57538 *10**21 V / m**2 V20 TOT/SRF= 1.36432 -0.07422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78769 0.00000 0.00000 -0.78769 0.00000 0.00000 0.00000 -0.78769 0.00000 0.00000 -0.78769 0.00000 0.00000 0.00000 1.57538 0.00000 0.00000 1.57538 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33849E+00 :EFG002: EFG = -0.46115 *10**21 V / m**2 V20 TOT/SRF= -0.39936 -0.05025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23057 0.00000 0.00000 0.23057 0.00000 0.00000 0.00000 0.23057 0.00000 0.00000 0.23057 0.00000 0.00000 0.00000 -0.46115 0.00000 0.00000 -0.46115 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66637E+00 :EFG003: EFG = 1.22258 *10**21 V / m**2 V20 TOT/SRF= 1.05879 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61129 0.00000 0.00000 -0.61129 0.00000 0.00000 0.00000 -0.61129 0.00000 0.00000 -0.61129 0.00000 0.00000 0.00000 1.22258 0.00000 0.00000 1.22258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10435E+00 :EFG004: EFG = 1.14341 *10**21 V / m**2 V20 TOT/SRF= 0.99022 0.00524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57170 0.00000 0.00000 -0.57170 0.00000 0.00000 0.00000 -0.57170 0.00000 0.00000 -0.57170 0.00000 0.00000 0.00000 1.14341 0.00000 0.00000 1.14341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.939 0.000 0.000 450.939 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.233 0.000 0.000 917.233 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687880E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687880E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819608E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819608E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748749E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748749E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125591E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125591E-02 :DEN : DENSITY INTEGRALS = -15949.629605 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22528 -0.39712 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61739 0.22528 -0.84267 v5,v5c,v5x -1.21162 -0.39712 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35858 1.00383 -0.64525 v5,v5c,v5x 0.35858 1.00383 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3197556 -3.3197556 -3.3146529 -3.3146529 -3.3058724 :EIG00006: -3.3047256 -1.6913512 -1.6739114 -0.7677313 -0.6601120 :EIG00011: -0.5030402 -0.5030402 -0.4783400 -0.4680161 -0.4680161 :EIG00016: -0.3796796 -0.2204851 -0.1127357 0.2688694 0.3082334 :EIG00021: 0.3148163 0.3307414 0.3307414 0.3430039 0.3430039 :EIG00026: 0.3571075 0.4000203 0.4060726 0.4060726 0.4522856 :EIG00031: 0.4522856 0.5163810 0.5493434 0.5804122 0.5843930 :EIG00036: 0.5843930 0.6040514 0.7367342 0.7875559 0.8002256 :EIG00041: 0.8002256 0.8125019 0.8745032 0.8802850 0.8894505 :EIG00046: 0.8894505 0.8989681 0.8989681 0.9007907 0.9023938 :EIG00051: 0.9107980 0.9107980 0.9147368 0.9195791 0.9241442 :EIG00056: 0.9241442 0.9551728 0.9734772 1.0001589 1.0323915 :EIG00061: 1.0558740 1.0890947 1.1239254 1.1239254 1.1248126 :EIG00066: 1.1300034 1.1300034 1.2248661 1.2981120 1.2981120 :EIG00071: 1.3101782 1.3895222 1.4508291 1.4508291 1.4799055 :EIG00076: 1.5033266 1.5181681 1.5731418 1.6778069 1.6778069 :EIG00081: 1.7017909 1.7509565 1.7509565 1.9062316 1.9476513 :EIG00086: 1.9476513 1.9626257 1.9909378 1.9909378 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383639 0.448337 2.00000000 :BAN00029: 29 0.400044 0.452738 2.00000000 :BAN00030: 30 0.424905 0.462152 2.00000000 :BAN00031: 31 0.452286 0.477138 2.00000000 :BAN00032: 32 0.463841 0.522272 2.00000000 :BAN00033: 33 0.491105 0.549343 2.00000000 :BAN00034: 34 0.492233 0.584853 1.99872970 :BAN00035: 35 0.520361 0.584853 1.99763972 :BAN00036: 36 0.529753 0.598881 1.77802410 :BAN00037: 37 0.550141 0.707650 0.12062903 :BAN00038: 38 0.551578 0.738240 0.10497746 :BAN00039: 39 0.626789 0.788424 0.00000000 :BAN00040: 40 0.627217 0.800226 0.00000000 :BAN00041: 41 0.791254 0.877001 0.00000000 :BAN00042: 42 0.812502 0.878163 0.00000000 :BAN00043: 43 0.856692 0.884129 0.00000000 Energy to separate low and high energystates: 0.16467 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08321 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65490 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867060 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3519 6.3770 6.1077 0.0247 2.0968 4.2803 0.0000 1.2485 1.2972 1.0862 2.4757 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1872 6.0593 -3.2721 0.0906 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4007 0.3177 0.4108 6.0171 0.5056 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.700240 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906876 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6882 0.0984 0.0102 0.5636 1.1246 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1474 0.0178 -0.3343 0.0014 -1.4303 0.0004 -1.9295 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4134 1.6704 0.4120 0.0970 0.4996 0.0098 0.5059 :VZZ002: EFG INSIDE SPHERE 2 = -0.371655 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418982 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6648 0.1814 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3116 0.3252 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.298725 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446402 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7156 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3560 0.2883 0.3483 0.3605 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.128878 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.408220841 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2388288875 = 26.1229759557 sum_i Sigma_oo(i)*n(i)/2= 81.5997857047 *n/2= 81.6169563638 :EORB -0.643572925044 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214042022 Ry :2S 001: 2S -59.141693311 Ry :2PP001: 2P* -50.843636837 Ry :2P 001: 2P -49.926235766 Ry :3S 001: 3S -5.806723991 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.641 0.000 0.000 -401.641 :1S 002: 1S -152.080551310 Ry :2S 002: 2S -11.709738533 Ry :2PP002: 2P* -8.115110092 Ry :2P 002: 2P -8.047794773 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507662032 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.681 0.000 0.000 -789.681 :1S 004: 1S -2844.631902868 Ry :2S 004: 2S -451.616065016 Ry :2PP004: 2P* -425.830372925 Ry :2P 004: 2P -395.465020200 Ry :3S 004: 3S -95.620924510 Ry :3PP004: 3P* -84.754963976 Ry :3P 004: 3P -78.836480670 Ry :3DD004: 3D* -59.814637576 Ry :3D 004: 3D -58.548479451 Ry :4S 004: 4S -18.327037337 Ry :4PP004: 4P* -14.330248636 Ry :4P 004: 4P -13.072510990 Ry :4DD004: 4D* -6.524170798 Ry :4D 004: 4D -6.306067986 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.204386 0.000000 14883.123824 14889.328209 :RTO002: 2 12.227770 0.000000 2355.950902 2368.178673 :RTO003: 3 15.205100 0.000000 304.047084 319.252184 :RTO004: 4 321.398974 0.000000 350518.781266 350840.180240 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7213235 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8655349 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059454 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189819 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435984 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7313971 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657847 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058904 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190150 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436114 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002479 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000562 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000414 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000725 :DIS : CHARGE DISTANCE ( 0.0002479 for atom 1 spin 1) 0.0001045 :BIG check (qbig,qrms,qtot) 0.826D-04 0.946D-04 0.104D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73442 DISTAN 0.0001633 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0000996 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.330D+01 :INFO : Number of Memory Steps 8 Skipping 108 :INFO : Reduction 0.8501 Expected 0.7835 Next 0.4082 All 0.8423 :INFO : Bounds 0.152D+00 0.200D+00 0.245D+00 0.152D+00 :DIRM : MEMORY 8/8 RESCALE 3.295 RED 0.850 PRED 0.783 NEXT 0.408 :INFO : DMIXM and Projections 0.152D+00 0.408D+00 :DIRP : |BROYD|= 0.127D-02 |PRATT|= 0.306D-03 ANGLE= 24.9 DEGREES :DIRB : |BROYD|= 0.431D-02 |PRATT|= 0.703D-03 ANGLE= 33.0 DEGREES MSEC1 MIXING SCHEME WITH 0.152 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7316278 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8656899 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059028 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189874 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436060 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553468 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.298 0.000 0.000 49.298 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.552 0.000 0.000 127.552 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.298 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.552 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.298000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.552000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE504:504. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51479E+00 :EFG001: EFG = 1.57933 *10**21 V / m**2 V20 TOT/SRF= 1.36774 -0.07431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78967 0.00000 0.00000 -0.78967 0.00000 0.00000 0.00000 -0.78967 0.00000 0.00000 -0.78967 0.00000 0.00000 0.00000 1.57933 0.00000 0.00000 1.57933 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33849E+00 :EFG002: EFG = -0.46299 *10**21 V / m**2 V20 TOT/SRF= -0.40096 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23150 0.00000 0.00000 0.23150 0.00000 0.00000 0.00000 0.23150 0.00000 0.00000 0.23150 0.00000 0.00000 0.00000 -0.46299 0.00000 0.00000 -0.46299 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66641E+00 :EFG003: EFG = 1.22174 *10**21 V / m**2 V20 TOT/SRF= 1.05806 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61087 0.00000 0.00000 -0.61087 0.00000 0.00000 0.00000 -0.61087 0.00000 0.00000 -0.61087 0.00000 0.00000 0.00000 1.22174 0.00000 0.00000 1.22174 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10438E+00 :EFG004: EFG = 1.13917 *10**21 V / m**2 V20 TOT/SRF= 0.98655 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56958 0.00000 0.00000 -0.56958 0.00000 0.00000 0.00000 -0.56958 0.00000 0.00000 -0.56958 0.00000 0.00000 0.00000 1.13917 0.00000 0.00000 1.13917 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.639 0.000 0.000 450.639 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.853 0.000 0.000 916.853 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685836E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685836E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815212E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815212E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748600E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748600E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125514E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125514E-02 :DEN : DENSITY INTEGRALS = -15949.635056 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22530 -0.39722 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61738 0.22530 -0.84268 v5,v5c,v5x -1.21170 -0.39722 -0.81448 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35861 1.00386 -0.64525 v5,v5c,v5x 0.35861 1.00386 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3198016 -3.3198016 -3.3146990 -3.3146990 -3.3058758 :EIG00006: -3.3047290 -1.6913185 -1.6738790 -0.7677035 -0.6600832 :EIG00011: -0.5030061 -0.5030061 -0.4783132 -0.4679823 -0.4679823 :EIG00016: -0.3796554 -0.2204886 -0.1127393 0.2688751 0.3082255 :EIG00021: 0.3148468 0.3307674 0.3307674 0.3429958 0.3429958 :EIG00026: 0.3571068 0.3999808 0.4060677 0.4060677 0.4523122 :EIG00031: 0.4523122 0.5163733 0.5492914 0.5804067 0.5843775 :EIG00036: 0.5843775 0.6040079 0.7367402 0.7875706 0.8002220 :EIG00041: 0.8002220 0.8125256 0.8744776 0.8803226 0.8894884 :EIG00046: 0.8894884 0.8989991 0.8989991 0.9008241 0.9024200 :EIG00051: 0.9108304 0.9108304 0.9147483 0.9196099 0.9241827 :EIG00056: 0.9241827 0.9552020 0.9735040 1.0001842 1.0324163 :EIG00061: 1.0559064 1.0891069 1.1239336 1.1239336 1.1248269 :EIG00066: 1.1300222 1.1300222 1.2248831 1.2981247 1.2981247 :EIG00071: 1.3101988 1.3895300 1.4508382 1.4508382 1.4799037 :EIG00076: 1.5033333 1.5181674 1.5731622 1.6778128 1.6778128 :EIG00081: 1.7017894 1.7509758 1.7509758 1.9062412 1.9476647 :EIG00086: 1.9476647 1.9626377 1.9909491 1.9909491 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383621 0.448356 2.00000000 :BAN00029: 29 0.400005 0.452763 2.00000000 :BAN00030: 30 0.424925 0.462137 2.00000000 :BAN00031: 31 0.452312 0.477109 2.00000000 :BAN00032: 32 0.463825 0.522264 2.00000000 :BAN00033: 33 0.491094 0.549291 2.00000000 :BAN00034: 34 0.492207 0.584838 1.99873935 :BAN00035: 35 0.520332 0.584838 1.99766069 :BAN00036: 36 0.529737 0.598876 1.77792684 :BAN00037: 37 0.550117 0.707642 0.12066329 :BAN00038: 38 0.551555 0.738243 0.10500983 :BAN00039: 39 0.626759 0.788427 0.00000000 :BAN00040: 40 0.627187 0.800222 0.00000000 :BAN00041: 41 0.791252 0.877038 0.00000000 :BAN00042: 42 0.812526 0.878200 0.00000000 :BAN00043: 43 0.856717 0.884158 0.00000000 Energy to separate low and high energystates: 0.16466 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08320 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65488 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867277 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3519 6.3770 6.1079 0.0247 2.0967 4.2803 0.0000 1.2484 1.2974 1.0863 2.4758 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1872 6.0593 -3.2721 0.0906 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4007 0.3177 0.4108 6.0173 0.5056 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.709915 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906827 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6881 0.0984 0.0102 0.5636 1.1246 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1474 0.0178 -0.3343 0.0014 -1.4303 0.0004 -1.9295 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4134 1.6703 0.4120 0.0970 0.4996 0.0098 0.5059 :VZZ002: EFG INSIDE SPHERE 2 = -0.371758 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418979 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6648 0.1814 -0.5471 0.0310 -0.6226 0.0092 -0.6562 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3116 0.3252 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.298960 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446355 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6650 4.7156 -0.4828 0.0204 -0.5301 0.0062 -0.5544 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3559 0.2883 0.3483 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.128265 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.408065440 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2388288875 = 26.1229759557 sum_i Sigma_oo(i)*n(i)/2= 81.5997857047 *n/2= 81.6169563638 :EORB -0.643572925044 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214082740 Ry :2S 001: 2S -59.141709335 Ry :2PP001: 2P* -50.843655500 Ry :2P 001: 2P -49.926254194 Ry :3S 001: 3S -5.806755587 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.283 0.000 0.000 -401.283 :1S 002: 1S -152.080560626 Ry :2S 002: 2S -11.709735070 Ry :2PP002: 2P* -8.115107635 Ry :2P 002: 2P -8.047792281 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507635517 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.439 0.000 0.000 -789.439 :1S 004: 1S -2844.631793064 Ry :2S 004: 2S -451.615972536 Ry :2PP004: 2P* -425.830276767 Ry :2P 004: 2P -395.464925344 Ry :3S 004: 3S -95.620861872 Ry :3PP004: 3P* -84.754899890 Ry :3P 004: 3P -78.836417982 Ry :3DD004: 3D* -59.814571050 Ry :3D 004: 3D -58.548413439 Ry :4S 004: 4S -18.326996715 Ry :4PP004: 4P* -14.330208262 Ry :4P 004: 4P -13.072471224 Ry :4DD004: 4D* -6.524131789 Ry :4D 004: 4D -6.306029158 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.204519 0.000000 14883.125463 14889.329981 :RTO002: 2 12.227762 0.000000 2355.950665 2368.178428 :RTO003: 3 15.205140 0.000000 304.047068 319.252208 :RTO004: 4 321.398547 0.000000 350518.777970 350840.176516 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7210892 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657512 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058963 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189795 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435507 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7316278 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8656899 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059028 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189874 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436060 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000778 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000289 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000358 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000519 :DIS : CHARGE DISTANCE ( 0.0000778 for atom 1 spin 1) 0.0000486 :BIG check (qbig,qrms,qtot) 0.259D-04 0.368D-04 0.486D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73557 DISTAN 0.0000735 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0000381 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.308D+01 :INFO : Number of Memory Steps 8 Skipping 109 :INFO : Reduction 0.4175 Expected 0.4082 Next 0.6389 All 0.3947 :INFO : Bounds 0.303D+00 0.200D+00 0.157D+00 0.157D+00 :DIRM : MEMORY 8/8 RESCALE 3.080 RED 0.418 PRED 0.408 NEXT 0.639 :INFO : DMIXM and Projections 0.157D+00 0.639D+00 :DIRP : |BROYD|= 0.374D-03 |PRATT|= 0.133D-03 ANGLE= 20.2 DEGREES :DIRB : |BROYD|= 0.787D-03 |PRATT|= 0.283D-03 ANGLE= 37.1 DEGREES MSEC1 MIXING SCHEME WITH 0.157 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7316327 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657049 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059087 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189839 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435862 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553521 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.356 0.000 0.000 49.356 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.414 0.000 0.000 127.414 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.356 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.414 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.356000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.414000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE505:505. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51480E+00 :EFG001: EFG = 1.57666 *10**21 V / m**2 V20 TOT/SRF= 1.36543 -0.07438 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78833 0.00000 0.00000 -0.78833 0.00000 0.00000 0.00000 -0.78833 0.00000 0.00000 -0.78833 0.00000 0.00000 0.00000 1.57666 0.00000 0.00000 1.57666 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33850E+00 :EFG002: EFG = -0.46311 *10**21 V / m**2 V20 TOT/SRF= -0.40106 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23155 0.00000 0.00000 0.23155 0.00000 0.00000 0.00000 0.23155 0.00000 0.00000 0.23155 0.00000 0.00000 0.00000 -0.46311 0.00000 0.00000 -0.46311 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66640E+00 :EFG003: EFG = 1.22191 *10**21 V / m**2 V20 TOT/SRF= 1.05820 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61095 0.00000 0.00000 -0.61095 0.00000 0.00000 0.00000 -0.61095 0.00000 0.00000 -0.61095 0.00000 0.00000 0.00000 1.22191 0.00000 0.00000 1.22191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10438E+00 :EFG004: EFG = 1.13812 *10**21 V / m**2 V20 TOT/SRF= 0.98564 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56906 0.00000 0.00000 -0.56906 0.00000 0.00000 0.00000 -0.56906 0.00000 0.00000 -0.56906 0.00000 0.00000 0.00000 1.13812 0.00000 0.00000 1.13812 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.723 0.000 0.000 450.723 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.290 0.000 0.000 917.290 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685070E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685070E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814589E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814589E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748489E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748489E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125480E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125480E-02 :DEN : DENSITY INTEGRALS = -15949.635264 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22529 -0.39723 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61739 0.22529 -0.84268 v5,v5c,v5x -1.21171 -0.39723 -0.81448 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35862 1.00386 -0.64524 v5,v5c,v5x 0.35862 1.00386 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3198056 -3.3198056 -3.3147030 -3.3147030 -3.3058776 :EIG00006: -3.3047308 -1.6913280 -1.6738886 -0.7677066 -0.6600838 :EIG00011: -0.5030131 -0.5030131 -0.4783225 -0.4679895 -0.4679895 :EIG00016: -0.3796607 -0.2204817 -0.1127273 0.2688760 0.3082312 :EIG00021: 0.3148465 0.3307666 0.3307666 0.3430030 0.3430030 :EIG00026: 0.3571071 0.3999791 0.4060757 0.4060757 0.4523110 :EIG00031: 0.4523110 0.5163786 0.5492887 0.5804122 0.5843789 :EIG00036: 0.5843789 0.6040050 0.7367436 0.7875716 0.8002290 :EIG00041: 0.8002290 0.8125256 0.8744758 0.8803110 0.8894786 :EIG00046: 0.8894786 0.8989884 0.8989884 0.9008138 0.9024126 :EIG00051: 0.9108183 0.9108183 0.9147466 0.9195998 0.9241722 :EIG00056: 0.9241722 0.9551991 0.9734965 1.0001819 1.0324156 :EIG00061: 1.0559027 1.0891090 1.1239356 1.1239356 1.1248306 :EIG00066: 1.1300206 1.1300206 1.2248831 1.2981270 1.2981270 :EIG00071: 1.3102024 1.3895316 1.4508402 1.4508402 1.4799109 :EIG00076: 1.5033440 1.5181736 1.5731605 1.6778136 1.6778136 :EIG00081: 1.7017901 1.7509776 1.7509776 1.9062476 1.9476691 :EIG00086: 1.9476691 1.9626385 1.9909512 1.9909512 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383624 0.448356 2.00000000 :BAN00029: 29 0.400003 0.452762 2.00000000 :BAN00030: 30 0.424924 0.462139 2.00000000 :BAN00031: 31 0.452311 0.477109 2.00000000 :BAN00032: 32 0.463827 0.522269 2.00000000 :BAN00033: 33 0.491099 0.549289 2.00000000 :BAN00034: 34 0.492207 0.584839 1.99874436 :BAN00035: 35 0.520332 0.584839 1.99767193 :BAN00036: 36 0.529740 0.598883 1.77790022 :BAN00037: 37 0.550119 0.707647 0.12066913 :BAN00038: 38 0.551558 0.738246 0.10501435 :BAN00039: 39 0.626758 0.788433 0.00000000 :BAN00040: 40 0.627186 0.800229 0.00000000 :BAN00041: 41 0.791258 0.877027 0.00000000 :BAN00042: 42 0.812526 0.878189 0.00000000 :BAN00043: 43 0.856712 0.884150 0.00000000 Energy to separate low and high energystates: 0.16467 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08320 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65489 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867337 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3519 6.3770 6.1080 0.0247 2.0967 4.2803 0.0000 1.2484 1.2974 1.0864 2.4758 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1872 6.0593 -3.2721 0.0906 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4007 0.3177 0.4108 6.0174 0.5056 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.709900 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906780 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6881 0.0984 0.0102 0.5636 1.1245 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1474 0.0178 -0.3343 0.0014 -1.4304 0.0004 -1.9296 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4134 1.6703 0.4120 0.0970 0.4996 0.0098 0.5059 :VZZ002: EFG INSIDE SPHERE 2 = -0.371734 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418968 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6648 0.1814 -0.5471 0.0310 -0.6226 0.0092 -0.6562 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3116 0.3252 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.298921 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446376 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6650 4.7156 -0.4828 0.0204 -0.5301 0.0062 -0.5544 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3560 0.2883 0.3483 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.128397 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.408114304 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2388288875 = 26.1229759557 sum_i Sigma_oo(i)*n(i)/2= 81.5997857047 *n/2= 81.6169563638 :EORB -0.643572925044 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214112421 Ry :2S 001: 2S -59.141727877 Ry :2PP001: 2P* -50.843675420 Ry :2P 001: 2P -49.926273988 Ry :3S 001: 3S -5.806759551 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.344 0.000 0.000 -401.344 :1S 002: 1S -152.080525094 Ry :2S 002: 2S -11.709708277 Ry :2PP002: 2P* -8.115080136 Ry :2P 002: 2P -8.047764821 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507623806 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.814 0.000 0.000 -789.814 :1S 004: 1S -2844.631764313 Ry :2S 004: 2S -451.615954164 Ry :2PP004: 2P* -425.830256155 Ry :2P 004: 2P -395.464905521 Ry :3S 004: 3S -95.620861553 Ry :3PP004: 3P* -84.754898706 Ry :3P 004: 3P -78.836417620 Ry :3DD004: 3D* -59.814568397 Ry :3D 004: 3D -58.548411091 Ry :4S 004: 4S -18.327008251 Ry :4PP004: 4P* -14.330219844 Ry :4P 004: 4P -13.072483047 Ry :4DD004: 4D* -6.524143709 Ry :4D 004: 4D -6.306041135 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.204503 0.000000 14883.125985 14889.330488 :RTO002: 2 12.227676 0.000000 2355.950538 2368.178214 :RTO003: 3 15.205110 0.000000 304.047048 319.252158 :RTO004: 4 321.399010 0.000000 350518.775615 350840.174625 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7210432 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8658118 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058491 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189677 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435721 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7316327 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657049 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059087 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189839 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435862 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000833 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000603 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000173 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000215 :DIS : CHARGE DISTANCE ( 0.0000833 for atom 1 spin 1) 0.0000456 :BIG check (qbig,qrms,qtot) 0.278D-04 0.376D-04 0.456D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73587 DISTAN 0.0000430 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0000332 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.297D+01 :INFO : Number of Memory Steps 8 Skipping 110 :INFO : Reduction 0.7421 Expected 0.6389 Next 0.3955 All 0.8200 :INFO : Bounds 0.200D+00 0.200D+00 0.253D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.968 RED 0.742 PRED 0.639 NEXT 0.396 :INFO : DMIXM and Projections 0.200D+00 0.396D+00 :DIRP : |BROYD|= 0.317D-03 |PRATT|= 0.958D-04 ANGLE= 22.9 DEGREES :DIRB : |BROYD|= 0.103D-02 |PRATT|= 0.294D-03 ANGLE= 32.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7316444 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657448 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058830 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189746 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435754 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553537 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.379 0.000 0.000 49.379 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.476 0.000 0.000 127.476 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.379 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.476 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.379000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.476000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE506:506. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51481E+00 :EFG001: EFG = 1.57960 *10**21 V / m**2 V20 TOT/SRF= 1.36797 -0.07442 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78980 0.00000 0.00000 -0.78980 0.00000 0.00000 0.00000 -0.78980 0.00000 0.00000 -0.78980 0.00000 0.00000 0.00000 1.57960 0.00000 0.00000 1.57960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33850E+00 :EFG002: EFG = -0.46264 *10**21 V / m**2 V20 TOT/SRF= -0.40066 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23132 0.00000 0.00000 0.23132 0.00000 0.00000 0.00000 0.23132 0.00000 0.00000 0.23132 0.00000 0.00000 0.00000 -0.46264 0.00000 0.00000 -0.46264 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66640E+00 :EFG003: EFG = 1.22196 *10**21 V / m**2 V20 TOT/SRF= 1.05825 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61098 0.00000 0.00000 -0.61098 0.00000 0.00000 0.00000 -0.61098 0.00000 0.00000 -0.61098 0.00000 0.00000 0.00000 1.22196 0.00000 0.00000 1.22196 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10437E+00 :EFG004: EFG = 1.13598 *10**21 V / m**2 V20 TOT/SRF= 0.98379 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56799 0.00000 0.00000 -0.56799 0.00000 0.00000 0.00000 -0.56799 0.00000 0.00000 -0.56799 0.00000 0.00000 0.00000 1.13598 0.00000 0.00000 1.13598 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.807 0.000 0.000 450.807 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.498 0.000 0.000 917.498 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684509E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684509E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815055E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815055E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748447E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748447E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125466E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125466E-02 :DEN : DENSITY INTEGRALS = -15949.636708 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22528 -0.39723 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61740 0.22528 -0.84268 v5,v5c,v5x -1.21171 -0.39723 -0.81448 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35862 1.00386 -0.64524 v5,v5c,v5x 0.35862 1.00386 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3197788 -3.3197788 -3.3146761 -3.3146761 -3.3058601 :EIG00006: -3.3047133 -1.6913314 -1.6738921 -0.7677098 -0.6600870 :EIG00011: -0.5030153 -0.5030153 -0.4783264 -0.4679917 -0.4679917 :EIG00016: -0.3796636 -0.2204795 -0.1127239 0.2688793 0.3082373 :EIG00021: 0.3148447 0.3307648 0.3307648 0.3430146 0.3430146 :EIG00026: 0.3571123 0.3999993 0.4060835 0.4060835 0.4523090 :EIG00031: 0.4523090 0.5163960 0.5493143 0.5804253 0.5843940 :EIG00036: 0.5843940 0.6040303 0.7367451 0.7875763 0.8002389 :EIG00041: 0.8002389 0.8125265 0.8744891 0.8803070 0.8894756 :EIG00046: 0.8894756 0.8989843 0.8989843 0.9008099 0.9024097 :EIG00051: 0.9108139 0.9108139 0.9147461 0.9195958 0.9241691 :EIG00056: 0.9241691 0.9551987 0.9734956 1.0001814 1.0324166 :EIG00061: 1.0559022 1.0891132 1.1239375 1.1239375 1.1248312 :EIG00066: 1.1300206 1.1300206 1.2248840 1.2981278 1.2981278 :EIG00071: 1.3102049 1.3895335 1.4508416 1.4508416 1.4799188 :EIG00076: 1.5033477 1.5181767 1.5731598 1.6778177 1.6778177 :EIG00081: 1.7017917 1.7509786 1.7509786 1.9062544 1.9476713 :EIG00086: 1.9476713 1.9626401 1.9909537 1.9909537 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383635 0.448356 2.00000000 :BAN00029: 29 0.400023 0.452760 2.00000000 :BAN00030: 30 0.424925 0.462155 2.00000000 :BAN00031: 31 0.452309 0.477128 2.00000000 :BAN00032: 32 0.463843 0.522286 2.00000000 :BAN00033: 33 0.491110 0.549314 2.00000000 :BAN00034: 34 0.492226 0.584854 1.99874144 :BAN00035: 35 0.520352 0.584854 1.99766583 :BAN00036: 36 0.529756 0.598894 1.77791246 :BAN00037: 37 0.550135 0.707658 0.12066528 :BAN00038: 38 0.551574 0.738249 0.10501499 :BAN00039: 39 0.626779 0.788441 0.00000000 :BAN00040: 40 0.627207 0.800239 0.00000000 :BAN00041: 41 0.791268 0.877024 0.00000000 :BAN00042: 42 0.812526 0.878186 0.00000000 :BAN00043: 43 0.856712 0.884148 0.00000000 Energy to separate low and high energystates: 0.16467 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08322 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65490 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867207 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3519 6.3770 6.1079 0.0247 2.0967 4.2803 0.0000 1.2484 1.2974 1.0863 2.4758 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1872 6.0593 -3.2721 0.0906 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4007 0.3177 0.4108 6.0173 0.5056 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.707689 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906823 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6881 0.0984 0.0102 0.5636 1.1245 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1474 0.0178 -0.3343 0.0014 -1.4304 0.0004 -1.9296 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4135 1.6703 0.4120 0.0970 0.4996 0.0098 0.5059 :VZZ002: EFG INSIDE SPHERE 2 = -0.372069 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418980 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6648 0.1814 -0.5471 0.0310 -0.6226 0.0092 -0.6562 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3116 0.3252 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.298888 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446392 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6650 4.7156 -0.4828 0.0204 -0.5301 0.0062 -0.5544 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3560 0.2883 0.3483 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.128193 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.407579348 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2388288875 = 26.1229759557 sum_i Sigma_oo(i)*n(i)/2= 81.5997857047 *n/2= 81.6169563638 :EORB -0.643572925044 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214083072 Ry :2S 001: 2S -59.141699589 Ry :2PP001: 2P* -50.843646900 Ry :2P 001: 2P -49.926245488 Ry :3S 001: 3S -5.806735441 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.435 0.000 0.000 -401.435 :1S 002: 1S -152.080531631 Ry :2S 002: 2S -11.709713848 Ry :2PP002: 2P* -8.115085797 Ry :2P 002: 2P -8.047770476 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507627174 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.011 0.000 0.000 -790.011 :1S 004: 1S -2844.631742506 Ry :2S 004: 2S -451.615938851 Ry :2PP004: 2P* -425.830239454 Ry :2P 004: 2P -395.464889311 Ry :3S 004: 3S -95.620857396 Ry :3PP004: 3P* -84.754894013 Ry :3P 004: 3P -78.836413437 Ry :3DD004: 3D* -59.814562798 Ry :3D 004: 3D -58.548405682 Ry :4S 004: 4S -18.327011686 Ry :4PP004: 4P* -14.330223329 Ry :4P 004: 4P -13.072486708 Ry :4DD004: 4D* -6.524147501 Ry :4D 004: 4D -6.306044973 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.204456 0.000000 14883.126353 14889.330809 :RTO002: 2 12.227736 0.000000 2355.950496 2368.178232 :RTO003: 3 15.205124 0.000000 304.047045 319.252170 :RTO004: 4 321.399226 0.000000 350518.774123 350840.173349 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211613 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8656816 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058921 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189804 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435876 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7316444 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657448 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058830 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189746 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435754 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000552 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000092 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000141 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000179 :DIS : CHARGE DISTANCE ( 0.0000552 for atom 1 spin 1) 0.0000241 :BIG check (qbig,qrms,qtot) 0.184D-04 0.213D-04 0.241D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73622 DISTAN 0.0000208 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0000155 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.292D+01 :INFO : Number of Memory Steps 8 Skipping 111 :INFO : Reduction 0.4753 Expected 0.3955 Next 0.5103 All 0.4686 :INFO : Bounds 0.400D+00 0.200D+00 0.196D+00 0.196D+00 :DIRM : MEMORY 8/8 RESCALE 2.920 RED 0.475 PRED 0.396 NEXT 0.510 :INFO : DMIXM and Projections 0.196D+00 0.510D+00 :DIRP : |BROYD|= 0.936D-04 |PRATT|= 0.446D-04 ANGLE= 19.4 DEGREES :DIRB : |BROYD|= 0.172D-03 |PRATT|= 0.135D-03 ANGLE= 43.0 DEGREES MSEC1 MIXING SCHEME WITH 0.196 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7316572 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657375 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058832 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189742 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435766 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553517 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.372 0.000 0.000 49.372 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.487 0.000 0.000 127.487 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.372 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.487 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.372000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.487000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE507:507. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51482E+00 :EFG001: EFG = 1.58102 *10**21 V / m**2 V20 TOT/SRF= 1.36920 -0.07442 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79051 0.00000 0.00000 -0.79051 0.00000 0.00000 0.00000 -0.79051 0.00000 0.00000 -0.79051 0.00000 0.00000 0.00000 1.58102 0.00000 0.00000 1.58102 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33850E+00 :EFG002: EFG = -0.46275 *10**21 V / m**2 V20 TOT/SRF= -0.40075 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23137 0.00000 0.00000 0.23137 0.00000 0.00000 0.00000 0.23137 0.00000 0.00000 0.23137 0.00000 0.00000 0.00000 -0.46275 0.00000 0.00000 -0.46275 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66640E+00 :EFG003: EFG = 1.22193 *10**21 V / m**2 V20 TOT/SRF= 1.05822 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61096 0.00000 0.00000 -0.61096 0.00000 0.00000 0.00000 -0.61096 0.00000 0.00000 -0.61096 0.00000 0.00000 0.00000 1.22193 0.00000 0.00000 1.22193 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10438E+00 :EFG004: EFG = 1.13526 *10**21 V / m**2 V20 TOT/SRF= 0.98316 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56763 0.00000 0.00000 -0.56763 0.00000 0.00000 0.00000 -0.56763 0.00000 0.00000 -0.56763 0.00000 0.00000 0.00000 1.13526 0.00000 0.00000 1.13526 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.765 0.000 0.000 450.765 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.589 0.000 0.000 917.589 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684300E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684300E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814846E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814846E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748424E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748424E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125460E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125460E-02 :DEN : DENSITY INTEGRALS = -15949.636945 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22528 -0.39723 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61740 0.22528 -0.84268 v5,v5c,v5x -1.21171 -0.39723 -0.81448 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35863 1.00387 -0.64524 v5,v5c,v5x 0.35863 1.00387 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3197844 -3.3197844 -3.3146817 -3.3146817 -3.3058689 :EIG00006: -3.3047222 -1.6913284 -1.6738890 -0.7677061 -0.6600828 :EIG00011: -0.5030125 -0.5030125 -0.4783237 -0.4679889 -0.4679889 :EIG00016: -0.3796607 -0.2204777 -0.1127226 0.2688811 0.3082364 :EIG00021: 0.3148483 0.3307682 0.3307682 0.3430127 0.3430127 :EIG00026: 0.3571135 0.3999968 0.4060834 0.4060834 0.4523127 :EIG00031: 0.4523127 0.5163908 0.5493105 0.5804215 0.5843901 :EIG00036: 0.5843901 0.6040262 0.7367464 0.7875766 0.8002368 :EIG00041: 0.8002368 0.8125287 0.8744879 0.8803109 0.8894794 :EIG00046: 0.8894794 0.8989880 0.8989880 0.9008135 0.9024128 :EIG00051: 0.9108177 0.9108177 0.9147478 0.9195995 0.9241730 :EIG00056: 0.9241730 0.9552008 0.9734985 1.0001836 1.0324191 :EIG00061: 1.0559045 1.0891144 1.1239392 1.1239392 1.1248330 :EIG00066: 1.1300230 1.1300230 1.2248855 1.2981295 1.2981295 :EIG00071: 1.3102067 1.3895353 1.4508435 1.4508435 1.4799189 :EIG00076: 1.5033490 1.5181775 1.5731614 1.6778185 1.6778185 :EIG00081: 1.7017934 1.7509807 1.7509807 1.9062554 1.9476726 :EIG00086: 1.9476726 1.9626414 1.9909550 1.9909550 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383635 0.448359 2.00000000 :BAN00029: 29 0.400021 0.452764 2.00000000 :BAN00030: 30 0.424927 0.462151 2.00000000 :BAN00031: 31 0.452313 0.477125 2.00000000 :BAN00032: 32 0.463839 0.522281 2.00000000 :BAN00033: 33 0.491108 0.549310 2.00000000 :BAN00034: 34 0.492221 0.584850 1.99874220 :BAN00035: 35 0.520348 0.584850 1.99766752 :BAN00036: 36 0.529752 0.598891 1.77792387 :BAN00037: 37 0.550133 0.707656 0.12065911 :BAN00038: 38 0.551572 0.738250 0.10500730 :BAN00039: 39 0.626774 0.788439 0.00000000 :BAN00040: 40 0.627203 0.800237 0.00000000 :BAN00041: 41 0.791266 0.877028 0.00000000 :BAN00042: 42 0.812529 0.878190 0.00000000 :BAN00043: 43 0.856714 0.884151 0.00000000 Energy to separate low and high energystates: 0.16467 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08321 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65464 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868192 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3768 6.1091 0.0247 2.0966 4.2802 0.0000 1.2467 1.2986 1.0874 2.4764 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1872 6.0593 -3.2721 0.0906 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3175 0.4106 6.0185 0.5055 0.0196 0.4421 :VZZ001: EFG INSIDE SPHERE 1 = 1.812221 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906569 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6879 0.0984 0.0102 0.5636 1.1243 0.0000 0.0166 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1474 0.0178 -0.3343 0.0014 -1.4304 0.0004 -1.9296 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4133 1.6700 0.4118 0.0970 0.4995 0.0098 0.5058 :VZZ002: EFG INSIDE SPHERE 2 = -0.381607 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418900 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6648 0.1814 -0.5471 0.0310 -0.6226 0.0092 -0.6562 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3115 0.3252 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.297793 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446302 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6650 4.7156 -0.4828 0.0204 -0.5301 0.0062 -0.5544 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3482 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.118757 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.408839367 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2373168208 = 26.1222300043 sum_i Sigma_oo(i)*n(i)/2= 81.5951115146 *n/2= 81.522366267 :EORB -0.629890705776 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214101608 Ry :2S 001: 2S -59.141713267 Ry :2PP001: 2P* -50.843661244 Ry :2P 001: 2P -49.926259771 Ry :3S 001: 3S -5.806742510 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.403 0.000 0.000 -401.403 :1S 002: 1S -152.080527256 Ry :2S 002: 2S -11.709710519 Ry :2PP002: 2P* -8.115082386 Ry :2P 002: 2P -8.047767070 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507618375 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.100 0.000 0.000 -790.100 :1S 004: 1S -2844.631736716 Ry :2S 004: 2S -451.615933175 Ry :2PP004: 2P* -425.830233762 Ry :2P 004: 2P -395.464883625 Ry :3S 004: 3S -95.620851950 Ry :3PP004: 3P* -84.754888552 Ry :3P 004: 3P -78.836407998 Ry :3DD004: 3D* -59.814557312 Ry :3D 004: 3D -58.548400203 Ry :4S 004: 4S -18.327007062 Ry :4PP004: 4P* -14.330218742 Ry :4P 004: 4P -13.072482172 Ry :4DD004: 4D* -6.524143080 Ry :4D 004: 4D -6.306040570 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203845 0.000000 14883.126724 14889.330569 :RTO002: 2 12.228106 0.000000 2355.950455 2368.178561 :RTO003: 3 15.205114 0.000000 304.047039 319.252153 :RTO004: 4 321.399178 0.000000 350518.774086 350840.173265 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7200384 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666663 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056381 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189004 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434981 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7316572 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657375 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058832 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189742 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435766 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007174 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002270 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000580 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000562 :DIS : CHARGE DISTANCE ( 0.0007174 for atom 1 spin 1) 0.0002647 :BIG check (qbig,qrms,qtot) 0.239D-03 0.268D-03 0.265D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73635 DISTAN 0.0001376 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0002251 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.297D+01 :INFO : Number of Memory Steps 8 Skipping 112 :INFO : Reduction 11.2880 Expected 0.5103 Next 0.0455 All 13.8600 :INFO : Bounds 0.980D-01 0.200D+00 0.220D+01 0.980D-01 :DIRM : MEMORY 8/8 RESCALE 2.970 RED 11.288 PRED 0.510 NEXT 0.045 :INFO : DMIXM and Projections 0.980D-01 0.455D-01 :DIRP : |BROYD|= 0.432D-04 |PRATT|= 0.150D-03 ANGLE= 87.0 DEGREES :DIRB : |BROYD|= 0.112D-03 |PRATT|= 0.937D-03 ANGLE= 64.8 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7316462 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657409 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058864 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189748 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435749 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.541081 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.362 0.000 0.000 49.362 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.489 0.000 0.000 127.489 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.362 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.489 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.362000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.489000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE508:508. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51481E+00 :EFG001: EFG = 1.58080 *10**21 V / m**2 V20 TOT/SRF= 1.36902 -0.07442 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79040 0.00000 0.00000 -0.79040 0.00000 0.00000 0.00000 -0.79040 0.00000 0.00000 -0.79040 0.00000 0.00000 0.00000 1.58080 0.00000 0.00000 1.58080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33851E+00 :EFG002: EFG = -0.46273 *10**21 V / m**2 V20 TOT/SRF= -0.40074 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23136 0.00000 0.00000 0.23136 0.00000 0.00000 0.00000 0.23136 0.00000 0.00000 0.23136 0.00000 0.00000 0.00000 -0.46273 0.00000 0.00000 -0.46273 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66640E+00 :EFG003: EFG = 1.22197 *10**21 V / m**2 V20 TOT/SRF= 1.05826 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61099 0.00000 0.00000 -0.61099 0.00000 0.00000 0.00000 -0.61099 0.00000 0.00000 -0.61099 0.00000 0.00000 0.00000 1.22197 0.00000 0.00000 1.22197 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10437E+00 :EFG004: EFG = 1.13558 *10**21 V / m**2 V20 TOT/SRF= 0.98344 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56779 0.00000 0.00000 -0.56779 0.00000 0.00000 0.00000 -0.56779 0.00000 0.00000 -0.56779 0.00000 0.00000 0.00000 1.13558 0.00000 0.00000 1.13558 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.790 0.000 0.000 450.790 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.588 0.000 0.000 917.588 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684437E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684437E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814946E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814946E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748434E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748434E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125464E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125464E-02 :DEN : DENSITY INTEGRALS = -15949.636850 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22528 -0.39723 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61740 0.22528 -0.84268 v5,v5c,v5x -1.21171 -0.39723 -0.81448 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35862 1.00386 -0.64524 v5,v5c,v5x 0.35862 1.00386 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3197802 -3.3197802 -3.3146775 -3.3146775 -3.3058657 :EIG00006: -3.3047189 -1.6913307 -1.6738914 -0.7677081 -0.6600848 :EIG00011: -0.5030146 -0.5030146 -0.4783259 -0.4679910 -0.4679910 :EIG00016: -0.3796625 -0.2204774 -0.1127216 0.2688808 0.3082377 :EIG00021: 0.3148465 0.3307665 0.3307665 0.3430144 0.3430144 :EIG00026: 0.3571135 0.3999996 0.4060845 0.4060845 0.4523109 :EIG00031: 0.4523109 0.5163931 0.5493140 0.5804235 0.5843923 :EIG00036: 0.5843923 0.6040300 0.7367463 0.7875762 0.8002387 :EIG00041: 0.8002387 0.8125273 0.8744895 0.8803079 0.8894766 :EIG00046: 0.8894766 0.8989853 0.8989853 0.9008108 0.9024107 :EIG00051: 0.9108148 0.9108148 0.9147469 0.9195969 0.9241701 :EIG00056: 0.9241701 0.9551994 0.9734964 1.0001823 1.0324175 :EIG00061: 1.0559028 1.0891139 1.1239388 1.1239388 1.1248325 :EIG00066: 1.1300217 1.1300217 1.2248849 1.2981291 1.2981291 :EIG00071: 1.3102058 1.3895347 1.4508431 1.4508431 1.4799200 :EIG00076: 1.5033493 1.5181780 1.5731605 1.6778183 1.6778183 :EIG00081: 1.7017930 1.7509800 1.7509800 1.9062552 1.9476725 :EIG00086: 1.9476725 1.9626406 1.9909545 1.9909545 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383636 0.448357 2.00000000 :BAN00029: 29 0.400023 0.452762 2.00000000 :BAN00030: 30 0.424926 0.462154 2.00000000 :BAN00031: 31 0.452311 0.477127 2.00000000 :BAN00032: 32 0.463841 0.522283 2.00000000 :BAN00033: 33 0.491110 0.549314 2.00000000 :BAN00034: 34 0.492224 0.584852 1.99874184 :BAN00035: 35 0.520351 0.584852 1.99766676 :BAN00036: 36 0.529754 0.598893 1.77792288 :BAN00037: 37 0.550135 0.707658 0.12065992 :BAN00038: 38 0.551574 0.738250 0.10500859 :BAN00039: 39 0.626777 0.788441 0.00000000 :BAN00040: 40 0.627206 0.800239 0.00000000 :BAN00041: 41 0.791268 0.877025 0.00000000 :BAN00042: 42 0.812527 0.878187 0.00000000 :BAN00043: 43 0.856713 0.884149 0.00000000 Energy to separate low and high energystates: 0.16468 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08322 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65464 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868171 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3768 6.1090 0.0247 2.0966 4.2802 0.0000 1.2467 1.2986 1.0874 2.4764 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1872 6.0593 -3.2721 0.0906 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4007 0.3175 0.4106 6.0184 0.5055 0.0196 0.4421 :VZZ001: EFG INSIDE SPHERE 1 = 1.812110 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906570 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6879 0.0984 0.0102 0.5636 1.1243 0.0000 0.0166 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1474 0.0178 -0.3343 0.0014 -1.4304 0.0004 -1.9296 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4133 1.6700 0.4118 0.0970 0.4995 0.0098 0.5058 :VZZ002: EFG INSIDE SPHERE 2 = -0.381616 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418903 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6648 0.1814 -0.5471 0.0310 -0.6226 0.0092 -0.6562 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3115 0.3252 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.297778 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446307 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6650 4.7156 -0.4828 0.0204 -0.5301 0.0062 -0.5544 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3482 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.118798 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.408807601 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2373168208 = 26.1222300043 sum_i Sigma_oo(i)*n(i)/2= 81.5951115146 *n/2= 81.522366267 :EORB -0.629890705776 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214095790 Ry :2S 001: 2S -59.141707707 Ry :2PP001: 2P* -50.843655618 Ry :2P 001: 2P -49.926254152 Ry :3S 001: 3S -5.806738454 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.421 0.000 0.000 -401.421 :1S 002: 1S -152.080523333 Ry :2S 002: 2S -11.709707763 Ry :2PP002: 2P* -8.115079532 Ry :2P 002: 2P -8.047764221 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507621198 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.094 0.000 0.000 -790.094 :1S 004: 1S -2844.631739578 Ry :2S 004: 2S -451.615936243 Ry :2PP004: 2P* -425.830236780 Ry :2P 004: 2P -395.464886660 Ry :3S 004: 3S -95.620855386 Ry :3PP004: 3P* -84.754891973 Ry :3P 004: 3P -78.836411430 Ry :3DD004: 3D* -59.814560705 Ry :3D 004: 3D -58.548403601 Ry :4S 004: 4S -18.327010415 Ry :4PP004: 4P* -14.330222078 Ry :4P 004: 4P -13.072485488 Ry :4DD004: 4D* -6.524146336 Ry :4D 004: 4D -6.306043819 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203846 0.000000 14883.126598 14889.330444 :RTO002: 2 12.228094 0.000000 2355.950459 2368.178553 :RTO003: 3 15.205116 0.000000 304.047040 319.252156 :RTO004: 4 321.399260 0.000000 350518.774037 350840.173297 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7200632 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666457 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056395 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189026 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435028 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7316462 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657409 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058864 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189748 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435749 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006949 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002287 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000565 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000520 :DIS : CHARGE DISTANCE ( 0.0006949 for atom 1 spin 1) 0.0002580 :BIG check (qbig,qrms,qtot) 0.232D-03 0.260D-03 0.258D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73629 DISTAN 0.0001370 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0002202 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.302D+01 :INFO : Number of Memory Steps 8 Skipping 113 :INFO : Reduction 0.9869 Expected 0.0455 Next 0.0166 All 0.9790 :INFO : Bounds 0.100D+00 0.200D+00 0.602D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.019 RED 0.987 PRED 0.045 NEXT 0.017 :INFO : DMIXM and Projections 0.100D+00 0.166D-01 :DIRP : |BROYD|= 0.881D-04 |PRATT|= 0.155D-03 ANGLE= 89.3 DEGREES :DIRB : |BROYD|= 0.259D-03 |PRATT|= 0.937D-03 ANGLE= 109.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7316664 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657317 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058816 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189739 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435795 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.541077 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.369 0.000 0.000 49.369 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.494 0.000 0.000 127.494 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.369 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.494 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.369000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.494000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE509:509. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51482E+00 :EFG001: EFG = 1.58192 *10**21 V / m**2 V20 TOT/SRF= 1.36998 -0.07441 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79096 0.00000 0.00000 -0.79096 0.00000 0.00000 0.00000 -0.79096 0.00000 0.00000 -0.79096 0.00000 0.00000 0.00000 1.58192 0.00000 0.00000 1.58192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33850E+00 :EFG002: EFG = -0.46266 *10**21 V / m**2 V20 TOT/SRF= -0.40068 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23133 0.00000 0.00000 0.23133 0.00000 0.00000 0.00000 0.23133 0.00000 0.00000 0.23133 0.00000 0.00000 0.00000 -0.46266 0.00000 0.00000 -0.46266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66640E+00 :EFG003: EFG = 1.22188 *10**21 V / m**2 V20 TOT/SRF= 1.05818 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61094 0.00000 0.00000 -0.61094 0.00000 0.00000 0.00000 -0.61094 0.00000 0.00000 -0.61094 0.00000 0.00000 0.00000 1.22188 0.00000 0.00000 1.22188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10438E+00 :EFG004: EFG = 1.13484 *10**21 V / m**2 V20 TOT/SRF= 0.98280 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56742 0.00000 0.00000 -0.56742 0.00000 0.00000 0.00000 -0.56742 0.00000 0.00000 -0.56742 0.00000 0.00000 0.00000 1.13484 0.00000 0.00000 1.13484 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.725 0.000 0.000 450.725 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.642 0.000 0.000 917.642 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684209E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684209E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814867E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814867E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748428E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748428E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125464E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125464E-02 :DEN : DENSITY INTEGRALS = -15949.637166 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22528 -0.39723 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61740 0.22528 -0.84268 v5,v5c,v5x -1.21171 -0.39723 -0.81448 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35863 1.00387 -0.64524 v5,v5c,v5x 0.35863 1.00387 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3197845 -3.3197845 -3.3146819 -3.3146819 -3.3058694 :EIG00006: -3.3047226 -1.6913259 -1.6738865 -0.7677045 -0.6600815 :EIG00011: -0.5030105 -0.5030105 -0.4783212 -0.4679869 -0.4679869 :EIG00016: -0.3796587 -0.2204769 -0.1127228 0.2688819 0.3082363 :EIG00021: 0.3148495 0.3307695 0.3307695 0.3430124 0.3430124 :EIG00026: 0.3571144 0.3999972 0.4060835 0.4060835 0.4523140 :EIG00031: 0.4523140 0.5163903 0.5493107 0.5804208 0.5843900 :EIG00036: 0.5843900 0.6040263 0.7367469 0.7875774 0.8002363 :EIG00041: 0.8002363 0.8125301 0.8744890 0.8803139 0.8894822 :EIG00046: 0.8894822 0.8989911 0.8989911 0.9008165 0.9024153 :EIG00051: 0.9108210 0.9108210 0.9147496 0.9196023 0.9241760 :EIG00056: 0.9241760 0.9552019 0.9735010 1.0001849 1.0324206 :EIG00061: 1.0559058 1.0891151 1.1239401 1.1239401 1.1248333 :EIG00066: 1.1300246 1.1300246 1.2248865 1.2981303 1.2981303 :EIG00071: 1.3102074 1.3895365 1.4508444 1.4508444 1.4799191 :EIG00076: 1.5033490 1.5181776 1.5731625 1.6778194 1.6778194 :EIG00081: 1.7017950 1.7509814 1.7509814 1.9062557 1.9476728 :EIG00086: 1.9476728 1.9626424 1.9909561 1.9909561 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383635 0.448360 2.00000000 :BAN00029: 29 0.400021 0.452765 2.00000000 :BAN00030: 30 0.424928 0.462151 2.00000000 :BAN00031: 31 0.452314 0.477125 2.00000000 :BAN00032: 32 0.463839 0.522280 2.00000000 :BAN00033: 33 0.491107 0.549311 2.00000000 :BAN00034: 34 0.492222 0.584850 1.99874164 :BAN00035: 35 0.520348 0.584850 1.99766622 :BAN00036: 36 0.529751 0.598890 1.77793454 :BAN00037: 37 0.550133 0.707656 0.12065778 :BAN00038: 38 0.551571 0.738250 0.10500584 :BAN00039: 39 0.626774 0.788439 0.00000000 :BAN00040: 40 0.627203 0.800236 0.00000000 :BAN00041: 41 0.791265 0.877031 0.00000000 :BAN00042: 42 0.812530 0.878193 0.00000000 :BAN00043: 43 0.856716 0.884154 0.00000000 Energy to separate low and high energystates: 0.16468 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08321 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65464 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868194 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3768 6.1091 0.0247 2.0966 4.2802 0.0000 1.2467 1.2986 1.0874 2.4764 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1872 6.0593 -3.2721 0.0906 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3175 0.4106 6.0185 0.5055 0.0196 0.4421 :VZZ001: EFG INSIDE SPHERE 1 = 1.812162 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906572 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6879 0.0984 0.0102 0.5636 1.1243 0.0000 0.0166 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1474 0.0178 -0.3343 0.0014 -1.4304 0.0004 -1.9296 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4133 1.6700 0.4118 0.0970 0.4995 0.0098 0.5058 :VZZ002: EFG INSIDE SPHERE 2 = -0.381614 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418900 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6648 0.1814 -0.5471 0.0310 -0.6226 0.0092 -0.6562 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3115 0.3252 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.297802 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446298 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6650 4.7156 -0.4828 0.0204 -0.5301 0.0062 -0.5544 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3482 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.118696 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.408786015 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2373168208 = 26.1222300043 sum_i Sigma_oo(i)*n(i)/2= 81.5951115146 *n/2= 81.522366267 :EORB -0.629890705776 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214099258 Ry :2S 001: 2S -59.141711977 Ry :2PP001: 2P* -50.843659830 Ry :2P 001: 2P -49.926258367 Ry :3S 001: 3S -5.806742819 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.376 0.000 0.000 -401.376 :1S 002: 1S -152.080528915 Ry :2S 002: 2S -11.709711693 Ry :2PP002: 2P* -8.115083601 Ry :2P 002: 2P -8.047768283 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507616102 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.153 0.000 0.000 -790.153 :1S 004: 1S -2844.631739385 Ry :2S 004: 2S -451.615934198 Ry :2PP004: 2P* -425.830235149 Ry :2P 004: 2P -395.464884885 Ry :3S 004: 3S -95.620850094 Ry :3PP004: 3P* -84.754886831 Ry :3P 004: 3P -78.836406153 Ry :3DD004: 3D* -59.814555823 Ry :3D 004: 3D -58.548398666 Ry :4S 004: 4S -18.327003624 Ry :4PP004: 4P* -14.330215310 Ry :4P 004: 4P -13.072478719 Ry :4DD004: 4D* -6.524139653 Ry :4D 004: 4D -6.306037141 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203846 0.000000 14883.126831 14889.330677 :RTO002: 2 12.228115 0.000000 2355.950442 2368.178557 :RTO003: 3 15.205112 0.000000 304.047038 319.252151 :RTO004: 4 321.399074 0.000000 350518.774477 350840.173551 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7200364 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666690 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056408 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188998 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434943 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7316664 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657317 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058816 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189739 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435795 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007252 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002230 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000586 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000610 :DIS : CHARGE DISTANCE ( 0.0007252 for atom 1 spin 1) 0.0002670 :BIG check (qbig,qrms,qtot) 0.242D-03 0.270D-03 0.267D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73640 DISTAN 0.0001379 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0002265 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.308D+01 :INFO : Number of Memory Steps 8 Skipping 114 :INFO : Reduction 1.0174 Expected 0.0166 Next 0.0143 All 1.0277 :INFO : Bounds 0.974D-01 0.200D+00 0.701D+01 0.974D-01 :DIRM : MEMORY 8/8 RESCALE 3.076 RED 1.017 PRED 0.017 NEXT 0.014 :INFO : DMIXM and Projections 0.974D-01 0.143D-01 :DIRP : |BROYD|= 0.277D-04 |PRATT|= 0.155D-03 ANGLE= 123.0 DEGREES :DIRB : |BROYD|= 0.132D-03 |PRATT|= 0.937D-03 ANGLE= 127.8 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7316716 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657253 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058839 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189746 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435804 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.541083 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.349 0.000 0.000 49.349 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.489 0.000 0.000 127.489 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.349 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.489 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.349000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.489000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE510:510. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51482E+00 :EFG001: EFG = 1.58114 *10**21 V / m**2 V20 TOT/SRF= 1.36931 -0.07441 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79057 0.00000 0.00000 -0.79057 0.00000 0.00000 0.00000 -0.79057 0.00000 0.00000 -0.79057 0.00000 0.00000 0.00000 1.58114 0.00000 0.00000 1.58114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33850E+00 :EFG002: EFG = -0.46256 *10**21 V / m**2 V20 TOT/SRF= -0.40059 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23128 0.00000 0.00000 0.23128 0.00000 0.00000 0.00000 0.23128 0.00000 0.00000 0.23128 0.00000 0.00000 0.00000 -0.46256 0.00000 0.00000 -0.46256 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66640E+00 :EFG003: EFG = 1.22186 *10**21 V / m**2 V20 TOT/SRF= 1.05816 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61093 0.00000 0.00000 -0.61093 0.00000 0.00000 0.00000 -0.61093 0.00000 0.00000 -0.61093 0.00000 0.00000 0.00000 1.22186 0.00000 0.00000 1.22186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10438E+00 :EFG004: EFG = 1.13479 *10**21 V / m**2 V20 TOT/SRF= 0.98276 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56740 0.00000 0.00000 -0.56740 0.00000 0.00000 0.00000 -0.56740 0.00000 0.00000 -0.56740 0.00000 0.00000 0.00000 1.13479 0.00000 0.00000 1.13479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.710 0.000 0.000 450.710 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.713 0.000 0.000 917.713 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684118E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684118E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814825E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814825E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748427E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748427E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125467E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125467E-02 :DEN : DENSITY INTEGRALS = -15949.637089 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22528 -0.39723 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61740 0.22528 -0.84268 v5,v5c,v5x -1.21171 -0.39723 -0.81448 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35863 1.00387 -0.64524 v5,v5c,v5x 0.35863 1.00387 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3197880 -3.3197880 -3.3146854 -3.3146854 -3.3058692 :EIG00006: -3.3047224 -1.6913254 -1.6738860 -0.7677040 -0.6600812 :EIG00011: -0.5030103 -0.5030103 -0.4783205 -0.4679866 -0.4679866 :EIG00016: -0.3796581 -0.2204762 -0.1127221 0.2688817 0.3082365 :EIG00021: 0.3148496 0.3307698 0.3307698 0.3430122 0.3430122 :EIG00026: 0.3571140 0.3999945 0.4060836 0.4060836 0.4523142 :EIG00031: 0.4523142 0.5163901 0.5493073 0.5804206 0.5843892 :EIG00036: 0.5843892 0.6040227 0.7367472 0.7875778 0.8002361 :EIG00041: 0.8002361 0.8125307 0.8744879 0.8803144 0.8894827 :EIG00046: 0.8894827 0.8989919 0.8989919 0.9008172 0.9024159 :EIG00051: 0.9108218 0.9108218 0.9147505 0.9196029 0.9241765 :EIG00056: 0.9241765 0.9552021 0.9735015 1.0001851 1.0324212 :EIG00061: 1.0559059 1.0891152 1.1239403 1.1239403 1.1248336 :EIG00066: 1.1300251 1.1300251 1.2248868 1.2981307 1.2981307 :EIG00071: 1.3102077 1.3895371 1.4508446 1.4508446 1.4799190 :EIG00076: 1.5033497 1.5181779 1.5731628 1.6778195 1.6778195 :EIG00081: 1.7017958 1.7509815 1.7509815 1.9062557 1.9476730 :EIG00086: 1.9476730 1.9626429 1.9909566 1.9909566 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383634 0.448360 2.00000000 :BAN00029: 29 0.400018 0.452766 2.00000000 :BAN00030: 30 0.424928 0.462150 2.00000000 :BAN00031: 31 0.452314 0.477123 2.00000000 :BAN00032: 32 0.463838 0.522280 2.00000000 :BAN00033: 33 0.491107 0.549307 2.00000000 :BAN00034: 34 0.492220 0.584849 1.99874202 :BAN00035: 35 0.520346 0.584849 1.99766697 :BAN00036: 36 0.529750 0.598890 1.77792280 :BAN00037: 37 0.550132 0.707655 0.12066024 :BAN00038: 38 0.551570 0.738251 0.10500797 :BAN00039: 39 0.626772 0.788439 0.00000000 :BAN00040: 40 0.627200 0.800236 0.00000000 :BAN00041: 41 0.791265 0.877031 0.00000000 :BAN00042: 42 0.812531 0.878193 0.00000000 :BAN00043: 43 0.856717 0.884154 0.00000000 Energy to separate low and high energystates: 0.16468 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08321 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65464 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868210 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3768 6.1091 0.0247 2.0966 4.2802 0.0000 1.2467 1.2986 1.0874 2.4764 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1872 6.0593 -3.2721 0.0906 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3175 0.4106 6.0185 0.5055 0.0196 0.4421 :VZZ001: EFG INSIDE SPHERE 1 = 1.813127 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906565 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6879 0.0984 0.0102 0.5636 1.1243 0.0000 0.0166 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1474 0.0178 -0.3343 0.0014 -1.4304 0.0004 -1.9296 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4133 1.6700 0.4118 0.0970 0.4995 0.0098 0.5058 :VZZ002: EFG INSIDE SPHERE 2 = -0.381570 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418898 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6648 0.1814 -0.5471 0.0310 -0.6226 0.0092 -0.6562 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3115 0.3252 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.297805 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446297 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6650 4.7156 -0.4828 0.0204 -0.5301 0.0062 -0.5544 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3482 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.118714 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.408817376 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2373168208 = 26.1222300043 sum_i Sigma_oo(i)*n(i)/2= 81.5951115146 *n/2= 81.522366267 :EORB -0.629890705776 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214098659 Ry :2S 001: 2S -59.141712861 Ry :2PP001: 2P* -50.843660526 Ry :2P 001: 2P -49.926259080 Ry :3S 001: 3S -5.806745142 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.365 0.000 0.000 -401.365 :1S 002: 1S -152.080525912 Ry :2S 002: 2S -11.709709363 Ry :2PP002: 2P* -8.115081218 Ry :2P 002: 2P -8.047765904 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507614529 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.215 0.000 0.000 -790.215 :1S 004: 1S -2844.631743497 Ry :2S 004: 2S -451.615937147 Ry :2PP004: 2P* -425.830238351 Ry :2P 004: 2P -395.464887998 Ry :3S 004: 3S -95.620850995 Ry :3PP004: 3P* -84.754887829 Ry :3P 004: 3P -78.836407059 Ry :3DD004: 3D* -59.814556987 Ry :3D 004: 3D -58.548399796 Ry :4S 004: 4S -18.327003172 Ry :4PP004: 4P* -14.330214845 Ry :4P 004: 4P -13.072478218 Ry :4DD004: 4D* -6.524139121 Ry :4D 004: 4D -6.306036600 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203851 0.000000 14883.126833 14889.330684 :RTO002: 2 12.228105 0.000000 2355.950428 2368.178533 :RTO003: 3 15.205108 0.000000 304.047037 319.252145 :RTO004: 4 321.399043 0.000000 350518.774772 350840.173815 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7200220 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666851 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056345 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188983 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434932 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7316716 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657253 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058839 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189746 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435804 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007442 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002306 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000610 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000627 :DIS : CHARGE DISTANCE ( 0.0007442 for atom 1 spin 1) 0.0002746 :BIG check (qbig,qrms,qtot) 0.248D-03 0.277D-03 0.275D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73640 DISTAN 0.0001399 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0002317 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.314D+01 :INFO : Number of Memory Steps 8 Skipping 115 :INFO : Reduction 1.0191 Expected 0.0143 Next 0.0127 All 1.0229 :INFO : Bounds 0.952D-01 0.200D+00 0.785D+01 0.952D-01 :DIRM : MEMORY 8/8 RESCALE 3.135 RED 1.019 PRED 0.014 NEXT 0.013 :INFO : DMIXM and Projections 0.952D-01 0.127D-01 :DIRP : |BROYD|= 0.283D-04 |PRATT|= 0.157D-03 ANGLE= 45.6 DEGREES :DIRB : |BROYD|= 0.124D-03 |PRATT|= 0.938D-03 ANGLE= 43.1 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7316680 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657300 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058819 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189738 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435804 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.541085 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.345 0.000 0.000 49.345 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.498 0.000 0.000 127.498 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.345 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.498 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.345000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.498000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE511:511. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51482E+00 :EFG001: EFG = 1.58281 *10**21 V / m**2 V20 TOT/SRF= 1.37075 -0.07440 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79140 0.00000 0.00000 -0.79140 0.00000 0.00000 0.00000 -0.79140 0.00000 0.00000 -0.79140 0.00000 0.00000 0.00000 1.58281 0.00000 0.00000 1.58281 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33850E+00 :EFG002: EFG = -0.46267 *10**21 V / m**2 V20 TOT/SRF= -0.40069 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23134 0.00000 0.00000 0.23134 0.00000 0.00000 0.00000 0.23134 0.00000 0.00000 0.23134 0.00000 0.00000 0.00000 -0.46267 0.00000 0.00000 -0.46267 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66640E+00 :EFG003: EFG = 1.22186 *10**21 V / m**2 V20 TOT/SRF= 1.05816 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61093 0.00000 0.00000 -0.61093 0.00000 0.00000 0.00000 -0.61093 0.00000 0.00000 -0.61093 0.00000 0.00000 0.00000 1.22186 0.00000 0.00000 1.22186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10438E+00 :EFG004: EFG = 1.13460 *10**21 V / m**2 V20 TOT/SRF= 0.98259 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56730 0.00000 0.00000 -0.56730 0.00000 0.00000 0.00000 -0.56730 0.00000 0.00000 -0.56730 0.00000 0.00000 0.00000 1.13460 0.00000 0.00000 1.13460 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.706 0.000 0.000 450.706 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.688 0.000 0.000 917.688 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684191E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684191E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814868E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814868E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748429E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748429E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125465E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125465E-02 :DEN : DENSITY INTEGRALS = -15949.637300 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22528 -0.39722 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61740 0.22528 -0.84268 v5,v5c,v5x -1.21171 -0.39722 -0.81448 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35863 1.00387 -0.64524 v5,v5c,v5x 0.35863 1.00387 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3197826 -3.3197826 -3.3146800 -3.3146800 -3.3058696 :EIG00006: -3.3047228 -1.6913254 -1.6738860 -0.7677041 -0.6600812 :EIG00011: -0.5030102 -0.5030102 -0.4783207 -0.4679866 -0.4679866 :EIG00016: -0.3796582 -0.2204757 -0.1127218 0.2688827 0.3082369 :EIG00021: 0.3148496 0.3307698 0.3307698 0.3430131 0.3430131 :EIG00026: 0.3571153 0.3999994 0.4060844 0.4060844 0.4523143 :EIG00031: 0.4523143 0.5163903 0.5493129 0.5804209 0.5843909 :EIG00036: 0.5843909 0.6040285 0.7367473 0.7875776 0.8002367 :EIG00041: 0.8002367 0.8125303 0.8744908 0.8803146 0.8894829 :EIG00046: 0.8894829 0.8989919 0.8989919 0.9008172 0.9024159 :EIG00051: 0.9108218 0.9108218 0.9147504 0.9196030 0.9241767 :EIG00056: 0.9241767 0.9552020 0.9735018 1.0001852 1.0324210 :EIG00061: 1.0559059 1.0891156 1.1239407 1.1239407 1.1248335 :EIG00066: 1.1300252 1.1300252 1.2248870 1.2981307 1.2981307 :EIG00071: 1.3102075 1.3895373 1.4508451 1.4508451 1.4799201 :EIG00076: 1.5033496 1.5181782 1.5731628 1.6778201 1.6778201 :EIG00081: 1.7017962 1.7509817 1.7509817 1.9062560 1.9476731 :EIG00086: 1.9476731 1.9626429 1.9909567 1.9909567 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383636 0.448360 2.00000000 :BAN00029: 29 0.400023 0.452766 2.00000000 :BAN00030: 30 0.424928 0.462152 2.00000000 :BAN00031: 31 0.452314 0.477126 2.00000000 :BAN00032: 32 0.463839 0.522281 2.00000000 :BAN00033: 33 0.491108 0.549313 2.00000000 :BAN00034: 34 0.492223 0.584851 1.99874076 :BAN00035: 35 0.520349 0.584851 1.99766428 :BAN00036: 36 0.529752 0.598890 1.77793774 :BAN00037: 37 0.550135 0.707656 0.12065451 :BAN00038: 38 0.551573 0.738251 0.10500272 :BAN00039: 39 0.626776 0.788440 0.00000000 :BAN00040: 40 0.627204 0.800237 0.00000000 :BAN00041: 41 0.791266 0.877031 0.00000000 :BAN00042: 42 0.812530 0.878193 0.00000000 :BAN00043: 43 0.856717 0.884154 0.00000000 Energy to separate low and high energystates: 0.16468 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08321 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65464 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868191 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3768 6.1091 0.0247 2.0966 4.2802 0.0000 1.2467 1.2986 1.0874 2.4764 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1872 6.0593 -3.2721 0.0906 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3175 0.4106 6.0185 0.5055 0.0196 0.4421 :VZZ001: EFG INSIDE SPHERE 1 = 1.811631 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906572 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6879 0.0984 0.0102 0.5636 1.1243 0.0000 0.0166 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1474 0.0178 -0.3343 0.0014 -1.4304 0.0004 -1.9296 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4133 1.6700 0.4118 0.0970 0.4995 0.0098 0.5058 :VZZ002: EFG INSIDE SPHERE 2 = -0.381627 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418900 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6648 0.1814 -0.5471 0.0310 -0.6226 0.0092 -0.6562 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3115 0.3252 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.297801 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446298 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6650 4.7156 -0.4828 0.0204 -0.5301 0.0062 -0.5544 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3482 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.118659 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.408733036 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2373168208 = 26.1222300043 sum_i Sigma_oo(i)*n(i)/2= 81.5951115146 *n/2= 81.522366267 :EORB -0.629890705776 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214098431 Ry :2S 001: 2S -59.141710686 Ry :2PP001: 2P* -50.843658598 Ry :2P 001: 2P -49.926257130 Ry :3S 001: 3S -5.806741585 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.363 0.000 0.000 -401.363 :1S 002: 1S -152.080527267 Ry :2S 002: 2S -11.709710395 Ry :2PP002: 2P* -8.115082275 Ry :2P 002: 2P -8.047766959 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507615002 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.196 0.000 0.000 -790.196 :1S 004: 1S -2844.631740709 Ry :2S 004: 2S -451.615934925 Ry :2PP004: 2P* -425.830236007 Ry :2P 004: 2P -395.464885696 Ry :3S 004: 3S -95.620849790 Ry :3PP004: 3P* -84.754886575 Ry :3P 004: 3P -78.836405853 Ry :3DD004: 3D* -59.814555649 Ry :3D 004: 3D -58.548398476 Ry :4S 004: 4S -18.327002782 Ry :4PP004: 4P* -14.330214471 Ry :4P 004: 4P -13.072477873 Ry :4DD004: 4D* -6.524138819 Ry :4D 004: 4D -6.306036306 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203847 0.000000 14883.126906 14889.330752 :RTO002: 2 12.228114 0.000000 2355.950430 2368.178543 :RTO003: 3 15.205110 0.000000 304.047037 319.252148 :RTO004: 4 321.399047 0.000000 350518.774618 350840.173664 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7200434 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666652 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056414 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188996 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434942 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7316680 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657300 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058819 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189738 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435804 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007235 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002225 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000591 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000617 :DIS : CHARGE DISTANCE ( 0.0007235 for atom 1 spin 1) 0.0002667 :BIG check (qbig,qrms,qtot) 0.241D-03 0.269D-03 0.267D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73642 DISTAN 0.0001374 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0002254 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.330D+01 :INFO : Number of Memory Steps 8 Skipping 116 :INFO : Reduction 0.9774 Expected 0.0127 Next 0.0129 All 0.9730 :INFO : Bounds 0.978D-01 0.200D+00 0.775D+01 0.978D-01 :DIRM : MEMORY 8/8 RESCALE 3.298 RED 0.977 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.978D-01 0.129D-01 :DIRP : |BROYD|= 0.366D-04 |PRATT|= 0.166D-03 ANGLE= 33.2 DEGREES :DIRB : |BROYD|= 0.141D-03 |PRATT|= 0.939D-03 ANGLE= 46.1 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7316618 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657348 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058811 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189730 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435801 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.541083 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.343 0.000 0.000 49.343 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.492 0.000 0.000 127.492 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.343 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.492 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.343000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.492000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE512:512. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51482E+00 :EFG001: EFG = 1.58471 *10**21 V / m**2 V20 TOT/SRF= 1.37240 -0.07439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79236 0.00000 0.00000 -0.79236 0.00000 0.00000 0.00000 -0.79236 0.00000 0.00000 -0.79236 0.00000 0.00000 0.00000 1.58471 0.00000 0.00000 1.58471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33851E+00 :EFG002: EFG = -0.46292 *10**21 V / m**2 V20 TOT/SRF= -0.40090 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23146 0.00000 0.00000 0.23146 0.00000 0.00000 0.00000 0.23146 0.00000 0.00000 0.23146 0.00000 0.00000 0.00000 -0.46292 0.00000 0.00000 -0.46292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66640E+00 :EFG003: EFG = 1.22184 *10**21 V / m**2 V20 TOT/SRF= 1.05814 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61092 0.00000 0.00000 -0.61092 0.00000 0.00000 0.00000 -0.61092 0.00000 0.00000 -0.61092 0.00000 0.00000 0.00000 1.22184 0.00000 0.00000 1.22184 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10438E+00 :EFG004: EFG = 1.13426 *10**21 V / m**2 V20 TOT/SRF= 0.98229 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56713 0.00000 0.00000 -0.56713 0.00000 0.00000 0.00000 -0.56713 0.00000 0.00000 -0.56713 0.00000 0.00000 0.00000 1.13426 0.00000 0.00000 1.13426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.697 0.000 0.000 450.697 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.723 0.000 0.000 917.723 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684250E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684250E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814850E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814850E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748427E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748427E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125464E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125464E-02 :DEN : DENSITY INTEGRALS = -15949.637363 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22528 -0.39722 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61740 0.22528 -0.84268 v5,v5c,v5x -1.21170 -0.39722 -0.81448 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35863 1.00387 -0.64524 v5,v5c,v5x 0.35863 1.00387 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3197756 -3.3197756 -3.3146730 -3.3146730 -3.3058701 :EIG00006: -3.3047233 -1.6913266 -1.6738872 -0.7677052 -0.6600824 :EIG00011: -0.5030115 -0.5030115 -0.4783217 -0.4679879 -0.4679879 :EIG00016: -0.3796589 -0.2204736 -0.1127201 0.2688839 0.3082383 :EIG00021: 0.3148484 0.3307689 0.3307689 0.3430150 0.3430150 :EIG00026: 0.3571171 0.4000063 0.4060863 0.4060863 0.4523133 :EIG00031: 0.4523133 0.5163909 0.5493204 0.5804215 0.5843935 :EIG00036: 0.5843935 0.6040362 0.7367478 0.7875771 0.8002380 :EIG00041: 0.8002380 0.8125293 0.8744953 0.8803133 0.8894817 :EIG00046: 0.8894817 0.8989908 0.8989908 0.9008160 0.9024152 :EIG00051: 0.9108208 0.9108208 0.9147505 0.9196021 0.9241755 :EIG00056: 0.9241755 0.9552010 0.9735012 1.0001845 1.0324201 :EIG00061: 1.0559048 1.0891159 1.1239414 1.1239414 1.1248332 :EIG00066: 1.1300251 1.1300251 1.2248871 1.2981307 1.2981307 :EIG00071: 1.3102068 1.3895379 1.4508459 1.4508459 1.4799224 :EIG00076: 1.5033504 1.5181794 1.5731624 1.6778210 1.6778210 :EIG00081: 1.7017979 1.7509817 1.7509817 1.9062563 1.9476734 :EIG00086: 1.9476734 1.9626429 1.9909570 1.9909570 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383639 0.448360 2.00000000 :BAN00029: 29 0.400030 0.452765 2.00000000 :BAN00030: 30 0.424928 0.462155 2.00000000 :BAN00031: 31 0.452313 0.477131 2.00000000 :BAN00032: 32 0.463842 0.522281 2.00000000 :BAN00033: 33 0.491110 0.549320 2.00000000 :BAN00034: 34 0.492226 0.584853 1.99873890 :BAN00035: 35 0.520353 0.584853 1.99766022 :BAN00036: 36 0.529754 0.598891 1.77795824 :BAN00037: 37 0.550139 0.707658 0.12064701 :BAN00038: 38 0.551576 0.738252 0.10499563 :BAN00039: 39 0.626781 0.788440 0.00000000 :BAN00040: 40 0.627209 0.800238 0.00000000 :BAN00041: 41 0.791267 0.877030 0.00000000 :BAN00042: 42 0.812529 0.878192 0.00000000 :BAN00043: 43 0.856716 0.884153 0.00000000 Energy to separate low and high energystates: 0.16468 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08322 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65464 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868168 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3768 6.1090 0.0247 2.0966 4.2802 0.0000 1.2467 1.2985 1.0874 2.4764 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1872 6.0593 -3.2721 0.0906 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3175 0.4106 6.0184 0.5055 0.0196 0.4421 :VZZ001: EFG INSIDE SPHERE 1 = 1.809730 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906577 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6879 0.0984 0.0102 0.5636 1.1243 0.0000 0.0166 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1474 0.0178 -0.3343 0.0014 -1.4304 0.0004 -1.9296 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4133 1.6700 0.4118 0.0970 0.4995 0.0098 0.5058 :VZZ002: EFG INSIDE SPHERE 2 = -0.381663 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418901 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6648 0.1814 -0.5471 0.0310 -0.6226 0.0092 -0.6562 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3115 0.3252 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.297791 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446301 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6650 4.7156 -0.4828 0.0204 -0.5301 0.0062 -0.5544 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3482 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.118586 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.408635709 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2373168208 = 26.1222300043 sum_i Sigma_oo(i)*n(i)/2= 81.5951115146 *n/2= 81.522366267 :EORB -0.629890705776 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214098396 Ry :2S 001: 2S -59.141708550 Ry :2PP001: 2P* -50.843656746 Ry :2P 001: 2P -49.926255253 Ry :3S 001: 3S -5.806737069 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.364 0.000 0.000 -401.364 :1S 002: 1S -152.080525789 Ry :2S 002: 2S -11.709709053 Ry :2PP002: 2P* -8.115080923 Ry :2P 002: 2P -8.047765608 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507615756 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.229 0.000 0.000 -790.229 :1S 004: 1S -2844.631741859 Ry :2S 004: 2S -451.615936055 Ry :2PP004: 2P* -425.830237141 Ry :2P 004: 2P -395.464886830 Ry :3S 004: 3S -95.620850910 Ry :3PP004: 3P* -84.754887696 Ry :3P 004: 3P -78.836406974 Ry :3DD004: 3D* -59.814556769 Ry :3D 004: 3D -58.548399596 Ry :4S 004: 4S -18.327003935 Ry :4PP004: 4P* -14.330215625 Ry :4P 004: 4P -13.072479029 Ry :4DD004: 4D* -6.524139977 Ry :4D 004: 4D -6.306037465 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203838 0.000000 14883.127001 14889.330839 :RTO002: 2 12.228115 0.000000 2355.950424 2368.178539 :RTO003: 3 15.205111 0.000000 304.047036 319.252147 :RTO004: 4 321.399068 0.000000 350518.774617 350840.173686 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7200690 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666429 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056463 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189012 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434971 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7316618 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657348 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058811 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189730 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435801 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007022 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002170 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000575 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000594 :DIS : CHARGE DISTANCE ( 0.0007022 for atom 1 spin 1) 0.0002590 :BIG check (qbig,qrms,qtot) 0.234D-03 0.261D-03 0.259D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73645 DISTAN 0.0001339 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0002186 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.350D+01 :INFO : Number of Memory Steps 8 Skipping 117 :INFO : Reduction 0.9725 Expected 0.0129 Next 0.0141 All 0.9702 :INFO : Bounds 0.101D+00 0.200D+00 0.709D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.497 RED 0.972 PRED 0.013 NEXT 0.014 :INFO : DMIXM and Projections 0.101D+00 0.141D-01 :DIRP : |BROYD|= 0.738D-04 |PRATT|= 0.177D-03 ANGLE= 23.5 DEGREES :DIRB : |BROYD|= 0.242D-03 |PRATT|= 0.941D-03 ANGLE= 46.3 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7316509 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657446 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058785 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189717 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435797 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.541080 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.333 0.000 0.000 49.333 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.494 0.000 0.000 127.494 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.333 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.494 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.333000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.494000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE513:513. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51483E+00 :EFG001: EFG = 1.58752 *10**21 V / m**2 V20 TOT/SRF= 1.37483 -0.07437 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79376 0.00000 0.00000 -0.79376 0.00000 0.00000 0.00000 -0.79376 0.00000 0.00000 -0.79376 0.00000 0.00000 0.00000 1.58752 0.00000 0.00000 1.58752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33851E+00 :EFG002: EFG = -0.46350 *10**21 V / m**2 V20 TOT/SRF= -0.40141 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23175 0.00000 0.00000 0.23175 0.00000 0.00000 0.00000 0.23175 0.00000 0.00000 0.23175 0.00000 0.00000 0.00000 -0.46350 0.00000 0.00000 -0.46350 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66640E+00 :EFG003: EFG = 1.22177 *10**21 V / m**2 V20 TOT/SRF= 1.05808 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61088 0.00000 0.00000 -0.61088 0.00000 0.00000 0.00000 -0.61088 0.00000 0.00000 -0.61088 0.00000 0.00000 0.00000 1.22177 0.00000 0.00000 1.22177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10437E+00 :EFG004: EFG = 1.13360 *10**21 V / m**2 V20 TOT/SRF= 0.98173 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56680 0.00000 0.00000 -0.56680 0.00000 0.00000 0.00000 -0.56680 0.00000 0.00000 -0.56680 0.00000 0.00000 0.00000 1.13360 0.00000 0.00000 1.13360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.706 0.000 0.000 450.706 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.755 0.000 0.000 917.755 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684334E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684334E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814725E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814725E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748420E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748420E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125462E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125462E-02 :DEN : DENSITY INTEGRALS = -15949.637285 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22528 -0.39721 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61740 0.22528 -0.84268 v5,v5c,v5x -1.21169 -0.39721 -0.81448 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35863 1.00387 -0.64524 v5,v5c,v5x 0.35863 1.00387 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3197644 -3.3197644 -3.3146617 -3.3146617 -3.3058708 :EIG00006: -3.3047240 -1.6913290 -1.6738896 -0.7677075 -0.6600848 :EIG00011: -0.5030140 -0.5030140 -0.4783236 -0.4679904 -0.4679904 :EIG00016: -0.3796605 -0.2204708 -0.1127177 0.2688856 0.3082406 :EIG00021: 0.3148460 0.3307671 0.3307671 0.3430178 0.3430178 :EIG00026: 0.3571198 0.4000175 0.4060891 0.4060891 0.4523113 :EIG00031: 0.4523113 0.5163918 0.5493325 0.5804225 0.5843976 :EIG00036: 0.5843976 0.6040486 0.7367485 0.7875759 0.8002398 :EIG00041: 0.8002398 0.8125270 0.8745022 0.8803107 0.8894790 :EIG00046: 0.8894790 0.8989885 0.8989885 0.9008133 0.9024134 :EIG00051: 0.9108184 0.9108184 0.9147505 0.9195999 0.9241728 :EIG00056: 0.9241728 0.9551989 0.9734996 1.0001830 1.0324181 :EIG00061: 1.0559026 1.0891160 1.1239423 1.1239423 1.1248327 :EIG00066: 1.1300246 1.1300246 1.2248871 1.2981303 1.2981303 :EIG00071: 1.3102051 1.3895387 1.4508470 1.4508470 1.4799256 :EIG00076: 1.5033512 1.5181813 1.5731616 1.6778224 1.6778224 :EIG00081: 1.7018003 1.7509812 1.7509812 1.9062566 1.9476736 :EIG00086: 1.9476736 1.9626428 1.9909573 1.9909573 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383644 0.448358 2.00000000 :BAN00029: 29 0.400041 0.452763 2.00000000 :BAN00030: 30 0.424927 0.462158 2.00000000 :BAN00031: 31 0.452311 0.477139 2.00000000 :BAN00032: 32 0.463846 0.522282 2.00000000 :BAN00033: 33 0.491113 0.549332 2.00000000 :BAN00034: 34 0.492232 0.584858 1.99873591 :BAN00035: 35 0.520360 0.584858 1.99765371 :BAN00036: 36 0.529759 0.598892 1.77799012 :BAN00037: 37 0.550145 0.707661 0.12063552 :BAN00038: 38 0.551582 0.738253 0.10498474 :BAN00039: 39 0.626789 0.788441 0.00000000 :BAN00040: 40 0.627218 0.800240 0.00000000 :BAN00041: 41 0.791269 0.877028 0.00000000 :BAN00042: 42 0.812527 0.878189 0.00000000 :BAN00043: 43 0.856714 0.884151 0.00000000 Energy to separate low and high energystates: 0.16468 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08322 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65465 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868130 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3768 6.1090 0.0247 2.0966 4.2802 0.0000 1.2467 1.2985 1.0873 2.4764 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1872 6.0593 -3.2721 0.0906 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3175 0.4106 6.0184 0.5055 0.0196 0.4421 :VZZ001: EFG INSIDE SPHERE 1 = 1.806694 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906587 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6879 0.0984 0.0102 0.5636 1.1243 0.0000 0.0166 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1474 0.0178 -0.3343 0.0014 -1.4304 0.0004 -1.9296 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4133 1.6700 0.4118 0.0970 0.4995 0.0098 0.5058 :VZZ002: EFG INSIDE SPHERE 2 = -0.381689 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418905 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6648 0.1814 -0.5471 0.0310 -0.6226 0.0092 -0.6562 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3115 0.3252 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.297782 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446306 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6650 4.7156 -0.4828 0.0204 -0.5301 0.0062 -0.5544 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3482 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.118465 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.408498947 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2373168208 = 26.1222300043 sum_i Sigma_oo(i)*n(i)/2= 81.5951115146 *n/2= 81.522366267 :EORB -0.629890705776 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214097046 Ry :2S 001: 2S -59.141704845 Ry :2PP001: 2P* -50.843653383 Ry :2P 001: 2P -49.926251858 Ry :3S 001: 3S -5.806729827 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.389 0.000 0.000 -401.389 :1S 002: 1S -152.080525800 Ry :2S 002: 2S -11.709708435 Ry :2PP002: 2P* -8.115080360 Ry :2P 002: 2P -8.047765042 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507618225 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.259 0.000 0.000 -790.259 :1S 004: 1S -2844.631745825 Ry :2S 004: 2S -451.615939776 Ry :2PP004: 2P* -425.830240913 Ry :2P 004: 2P -395.464890583 Ry :3S 004: 3S -95.620854223 Ry :3PP004: 3P* -84.754891029 Ry :3P 004: 3P -78.836410287 Ry :3DD004: 3D* -59.814560135 Ry :3D 004: 3D -58.548402954 Ry :4S 004: 4S -18.327006824 Ry :4PP004: 4P* -14.330218499 Ry :4P 004: 4P -13.072481880 Ry :4DD004: 4D* -6.524142785 Ry :4D 004: 4D -6.306040265 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203821 0.000000 14883.127102 14889.330923 :RTO002: 2 12.228121 0.000000 2355.950424 2368.178546 :RTO003: 3 15.205114 0.000000 304.047036 319.252149 :RTO004: 4 321.399122 0.000000 350518.774697 350840.173819 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7201094 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666045 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056560 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189046 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435023 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7316509 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657446 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058785 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189717 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435797 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006661 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002058 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000538 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000555 :DIS : CHARGE DISTANCE ( 0.0006661 for atom 1 spin 1) 0.0002453 :BIG check (qbig,qrms,qtot) 0.222D-03 0.248D-03 0.245D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73649 DISTAN 0.0001269 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0002073 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 118 :INFO : Reduction 0.9479 Expected 0.0141 Next 0.0190 All 0.9479 :INFO : Bounds 0.106D+00 0.200D+00 0.527D+01 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 3.813 RED 0.948 PRED 0.014 NEXT 0.019 :INFO : DMIXM and Projections 0.106D+00 0.190D-01 :DIRP : |BROYD|= 0.161D-03 |PRATT|= 0.193D-03 ANGLE= 18.6 DEGREES :DIRB : |BROYD|= 0.488D-03 |PRATT|= 0.944D-03 ANGLE= 45.2 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7316269 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657649 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058730 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189694 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435792 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.541074 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.317 0.000 0.000 49.317 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.496 0.000 0.000 127.496 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.317 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.496 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.317000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.496000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE514:514. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51484E+00 :EFG001: EFG = 1.59285 *10**21 V / m**2 V20 TOT/SRF= 1.37945 -0.07433 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79643 0.00000 0.00000 -0.79643 0.00000 0.00000 0.00000 -0.79643 0.00000 0.00000 -0.79643 0.00000 0.00000 0.00000 1.59285 0.00000 0.00000 1.59285 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33851E+00 :EFG002: EFG = -0.46465 *10**21 V / m**2 V20 TOT/SRF= -0.40240 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23233 0.00000 0.00000 0.23233 0.00000 0.00000 0.00000 0.23233 0.00000 0.00000 0.23233 0.00000 0.00000 0.00000 -0.46465 0.00000 0.00000 -0.46465 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66640E+00 :EFG003: EFG = 1.22162 *10**21 V / m**2 V20 TOT/SRF= 1.05795 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61081 0.00000 0.00000 -0.61081 0.00000 0.00000 0.00000 -0.61081 0.00000 0.00000 -0.61081 0.00000 0.00000 0.00000 1.22162 0.00000 0.00000 1.22162 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10437E+00 :EFG004: EFG = 1.13243 *10**21 V / m**2 V20 TOT/SRF= 0.98071 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56621 0.00000 0.00000 -0.56621 0.00000 0.00000 0.00000 -0.56621 0.00000 0.00000 -0.56621 0.00000 0.00000 0.00000 1.13243 0.00000 0.00000 1.13243 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.748 0.000 0.000 450.748 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.753 0.000 0.000 917.753 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684557E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684557E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814525E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814525E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748410E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748410E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125459E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125459E-02 :DEN : DENSITY INTEGRALS = -15949.637123 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22527 -0.39718 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61741 0.22527 -0.84268 v5,v5c,v5x -1.21167 -0.39718 -0.81448 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35863 1.00387 -0.64524 v5,v5c,v5x 0.35863 1.00387 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3197444 -3.3197444 -3.3146428 -3.3146428 -3.3058741 :EIG00006: -3.3047275 -1.6913331 -1.6738937 -0.7677113 -0.6600889 :EIG00011: -0.5030182 -0.5030182 -0.4783269 -0.4679947 -0.4679947 :EIG00016: -0.3796633 -0.2204667 -0.1127146 0.2688888 0.3082441 :EIG00021: 0.3148420 0.3307638 0.3307638 0.3430222 0.3430222 :EIG00026: 0.3571247 0.4000383 0.4060932 0.4060932 0.4523080 :EIG00031: 0.4523080 0.5163928 0.5493552 0.5804239 0.5844049 :EIG00036: 0.5844049 0.6040722 0.7367494 0.7875734 0.8002425 :EIG00041: 0.8002425 0.8125226 0.8745149 0.8803061 0.8894742 :EIG00046: 0.8894742 0.8989842 0.8989842 0.9008084 0.9024102 :EIG00051: 0.9108142 0.9108142 0.9147498 0.9195962 0.9241680 :EIG00056: 0.9241680 0.9551952 0.9734966 1.0001805 1.0324141 :EIG00061: 1.0558988 1.0891159 1.1239436 1.1239436 1.1248315 :EIG00066: 1.1300233 1.1300233 1.2248870 1.2981293 1.2981293 :EIG00071: 1.3102017 1.3895396 1.4508486 1.4508486 1.4799308 :EIG00076: 1.5033516 1.5181843 1.5731602 1.6778244 1.6778244 :EIG00081: 1.7018039 1.7509802 1.7509802 1.9062566 1.9476736 :EIG00086: 1.9476736 1.9626422 1.9909571 1.9909571 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383654 0.448356 2.00000000 :BAN00029: 29 0.400062 0.452761 2.00000000 :BAN00030: 30 0.424925 0.462165 2.00000000 :BAN00031: 31 0.452308 0.477154 2.00000000 :BAN00032: 32 0.463853 0.522283 2.00000000 :BAN00033: 33 0.491119 0.549355 2.00000000 :BAN00034: 34 0.492243 0.584865 1.99873040 :BAN00035: 35 0.520373 0.584865 1.99764179 :BAN00036: 36 0.529766 0.598893 1.77805000 :BAN00037: 37 0.550157 0.707666 0.12061374 :BAN00038: 38 0.551593 0.738256 0.10496407 :BAN00039: 39 0.626805 0.788442 0.00000000 :BAN00040: 40 0.627233 0.800243 0.00000000 :BAN00041: 41 0.791271 0.877023 0.00000000 :BAN00042: 42 0.812523 0.878185 0.00000000 :BAN00043: 43 0.856710 0.884147 0.00000000 Energy to separate low and high energystates: 0.16469 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08322 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65465 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868058 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3768 6.1089 0.0247 2.0966 4.2802 0.0000 1.2468 1.2985 1.0873 2.4764 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1872 6.0593 -3.2721 0.0906 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3175 0.4106 6.0183 0.5055 0.0196 0.4421 :VZZ001: EFG INSIDE SPHERE 1 = 1.800629 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906608 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6879 0.0984 0.0102 0.5636 1.1243 0.0000 0.0166 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1474 0.0178 -0.3343 0.0014 -1.4302 0.0004 -1.9295 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4133 1.6701 0.4118 0.0970 0.4995 0.0098 0.5058 :VZZ002: EFG INSIDE SPHERE 2 = -0.381731 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418911 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6648 0.1814 -0.5471 0.0310 -0.6226 0.0092 -0.6562 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3115 0.3252 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.297766 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446315 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6650 4.7156 -0.4828 0.0204 -0.5301 0.0062 -0.5544 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3562 0.2883 0.3482 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.118250 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.408271236 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2373168208 = 26.1222300043 sum_i Sigma_oo(i)*n(i)/2= 81.5951115146 *n/2= 81.522366267 :EORB -0.629890705776 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214092450 Ry :2S 001: 2S -59.141696672 Ry :2PP001: 2P* -50.843645742 Ry :2P 001: 2P -49.926244169 Ry :3S 001: 3S -5.806716022 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.457 0.000 0.000 -401.457 :1S 002: 1S -152.080528657 Ry :2S 002: 2S -11.709709597 Ry :2PP002: 2P* -8.115081669 Ry :2P 002: 2P -8.047766344 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507623389 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.262 0.000 0.000 -790.262 :1S 004: 1S -2844.631753481 Ry :2S 004: 2S -451.615946854 Ry :2PP004: 2P* -425.830248112 Ry :2P 004: 2P -395.464897740 Ry :3S 004: 3S -95.620860334 Ry :3PP004: 3P* -84.754897187 Ry :3P 004: 3P -78.836416397 Ry :3DD004: 3D* -59.814566371 Ry :3D 004: 3D -58.548409173 Ry :4S 004: 4S -18.327011951 Ry :4PP004: 4P* -14.330223595 Ry :4P 004: 4P -13.072486928 Ry :4DD004: 4D* -6.524147744 Ry :4D 004: 4D -6.306045209 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203794 0.000000 14883.127224 14889.331019 :RTO002: 2 12.228140 0.000000 2355.950436 2368.178576 :RTO003: 3 15.205121 0.000000 304.047036 319.252157 :RTO004: 4 321.399221 0.000000 350518.774865 350840.174085 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7201809 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665323 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056771 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189110 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435113 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7316269 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657649 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058730 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189694 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435792 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009584 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001816 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000466 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000490 :DIS : CHARGE DISTANCE ( 0.0009584 for atom 1 spin 1) 0.0003089 :BIG check (qbig,qrms,qtot) 0.319D-03 0.346D-03 0.309D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73652 DISTAN 0.0001117 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0002896 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 119 :INFO : Reduction 1.1677 Expected 0.0190 Next 0.0216 All 1.3771 :INFO : Bounds 0.773D-01 0.200D+00 0.463D+01 0.773D-01 :DIRM : MEMORY 8/8 RESCALE 4.091 RED 1.168 PRED 0.019 NEXT 0.022 :INFO : DMIXM and Projections 0.773D-01 0.216D-01 :DIRP : |BROYD|= 0.198D-03 |PRATT|= 0.133D-03 ANGLE= 149.9 DEGREES :DIRB : |BROYD|= 0.600D-03 |PRATT|= 0.947D-03 ANGLE= 100.2 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7316529 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657440 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058769 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189721 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435805 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.541086 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.291 0.000 0.000 49.291 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.491 0.000 0.000 127.491 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.291 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.491 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.291000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.491000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE515:515. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51482E+00 :EFG001: EFG = 1.58624 *10**21 V / m**2 V20 TOT/SRF= 1.37373 -0.07437 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79312 0.00000 0.00000 -0.79312 0.00000 0.00000 0.00000 -0.79312 0.00000 0.00000 -0.79312 0.00000 0.00000 0.00000 1.58624 0.00000 0.00000 1.58624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33851E+00 :EFG002: EFG = -0.46333 *10**21 V / m**2 V20 TOT/SRF= -0.40126 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23167 0.00000 0.00000 0.23167 0.00000 0.00000 0.00000 0.23167 0.00000 0.00000 0.23167 0.00000 0.00000 0.00000 -0.46333 0.00000 0.00000 -0.46333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66640E+00 :EFG003: EFG = 1.22176 *10**21 V / m**2 V20 TOT/SRF= 1.05808 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61088 0.00000 0.00000 -0.61088 0.00000 0.00000 0.00000 -0.61088 0.00000 0.00000 -0.61088 0.00000 0.00000 0.00000 1.22176 0.00000 0.00000 1.22176 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10437E+00 :EFG004: EFG = 1.13393 *10**21 V / m**2 V20 TOT/SRF= 0.98202 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56697 0.00000 0.00000 -0.56697 0.00000 0.00000 0.00000 -0.56697 0.00000 0.00000 -0.56697 0.00000 0.00000 0.00000 1.13393 0.00000 0.00000 1.13393 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.728 0.000 0.000 450.728 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.674 0.000 0.000 917.674 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684363E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684363E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814835E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814835E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748433E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748433E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125467E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125467E-02 :DEN : DENSITY INTEGRALS = -15949.637179 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22528 -0.39721 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61740 0.22528 -0.84268 v5,v5c,v5x -1.21169 -0.39721 -0.81448 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35863 1.00387 -0.64524 v5,v5c,v5x 0.35863 1.00387 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3225 E(BOTTOM)= -3.380 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3197666 -3.3197666 -3.3146639 -3.3146639 -3.3058678 :EIG00006: -3.3047211 -1.6913284 -1.6738890 -0.7677075 -0.6600851 :EIG00011: -0.5030134 -0.5030134 -0.4783231 -0.4679898 -0.4679898 :EIG00016: -0.3796605 -0.2204733 -0.1127203 0.2688844 0.3082395 :EIG00021: 0.3148459 0.3307668 0.3307668 0.3430166 0.3430166 :EIG00026: 0.3571184 0.4000142 0.4060873 0.4060873 0.4523111 :EIG00031: 0.4523111 0.5163926 0.5493294 0.5804229 0.5843971 :EIG00036: 0.5843971 0.6040454 0.7367476 0.7875761 0.8002391 :EIG00041: 0.8002391 0.8125271 0.8745000 0.8803112 0.8894793 :EIG00046: 0.8894793 0.8989887 0.8989887 0.9008137 0.9024134 :EIG00051: 0.9108188 0.9108188 0.9147500 0.9196002 0.9241732 :EIG00056: 0.9241732 0.9551992 0.9734996 1.0001830 1.0324180 :EIG00061: 1.0559030 1.0891154 1.1239412 1.1239412 1.1248321 :EIG00066: 1.1300241 1.1300241 1.2248867 1.2981296 1.2981296 :EIG00071: 1.3102049 1.3895377 1.4508458 1.4508458 1.4799236 :EIG00076: 1.5033495 1.5181799 1.5731616 1.6778216 1.6778216 :EIG00081: 1.7017987 1.7509806 1.7509806 1.9062558 1.9476728 :EIG00086: 1.9476728 1.9626424 1.9909565 1.9909565 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383642 0.448358 2.00000000 :BAN00029: 29 0.400038 0.452763 2.00000000 :BAN00030: 30 0.424927 0.462158 2.00000000 :BAN00031: 31 0.452311 0.477137 2.00000000 :BAN00032: 32 0.463846 0.522283 2.00000000 :BAN00033: 33 0.491112 0.549329 2.00000000 :BAN00034: 34 0.492231 0.584857 1.99873654 :BAN00035: 35 0.520359 0.584857 1.99765507 :BAN00036: 36 0.529758 0.598892 1.77797616 :BAN00037: 37 0.550143 0.707660 0.12064136 :BAN00038: 38 0.551580 0.738252 0.10499087 :BAN00039: 39 0.626788 0.788441 0.00000000 :BAN00040: 40 0.627216 0.800239 0.00000000 :BAN00041: 41 0.791268 0.877028 0.00000000 :BAN00042: 42 0.812527 0.878190 0.00000000 :BAN00043: 43 0.856714 0.884151 0.00000000 Energy to separate low and high energystates: 0.16468 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08322 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65465 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868124 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3768 6.1090 0.0247 2.0966 4.2802 0.0000 1.2467 1.2985 1.0874 2.4764 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1872 6.0593 -3.2721 0.0906 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3175 0.4106 6.0184 0.5055 0.0196 0.4421 :VZZ001: EFG INSIDE SPHERE 1 = 1.808120 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906592 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6879 0.0984 0.0102 0.5636 1.1243 0.0000 0.0166 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1474 0.0178 -0.3343 0.0014 -1.4304 0.0004 -1.9296 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4133 1.6701 0.4118 0.0970 0.4995 0.0098 0.5058 :VZZ002: EFG INSIDE SPHERE 2 = -0.381677 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418907 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6648 0.1814 -0.5471 0.0310 -0.6226 0.0092 -0.6562 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3115 0.3252 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.297788 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446304 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6650 4.7156 -0.4828 0.0204 -0.5301 0.0062 -0.5544 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3482 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.118500 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.408543373 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2373168208 = 26.1222300043 sum_i Sigma_oo(i)*n(i)/2= 81.5951115146 *n/2= 81.522366267 :EORB -0.629890705776 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214087482 Ry :2S 001: 2S -59.141699933 Ry :2PP001: 2P* -50.843647862 Ry :2P 001: 2P -49.926246392 Ry :3S 001: 3S -5.806730171 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.404 0.000 0.000 -401.404 :1S 002: 1S -152.080531946 Ry :2S 002: 2S -11.709713154 Ry :2PP002: 2P* -8.115085196 Ry :2P 002: 2P -8.047769871 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507621033 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.186 0.000 0.000 -790.186 :1S 004: 1S -2844.631748367 Ry :2S 004: 2S -451.615941717 Ry :2PP004: 2P* -425.830242983 Ry :2P 004: 2P -395.464892607 Ry :3S 004: 3S -95.620855071 Ry :3PP004: 3P* -84.754891930 Ry :3P 004: 3P -78.836411134 Ry :3DD004: 3D* -59.814561128 Ry :3D 004: 3D -58.548403928 Ry :4S 004: 4S -18.327006696 Ry :4PP004: 4P* -14.330218353 Ry :4P 004: 4P -13.072481700 Ry :4DD004: 4D* -6.524142557 Ry :4D 004: 4D -6.306040027 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203825 0.000000 14883.126898 14889.330723 :RTO002: 2 12.228133 0.000000 2355.950449 2368.178582 :RTO003: 3 15.205120 0.000000 304.047039 319.252159 :RTO004: 4 321.399109 0.000000 350518.774850 350840.173959 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7201085 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665991 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056615 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189068 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435004 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7316529 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657440 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058769 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189721 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435805 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006621 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000513 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000576 :DIS : CHARGE DISTANCE ( 0.0006621 for atom 1 spin 1) 0.0002428 :BIG check (qbig,qrms,qtot) 0.221D-03 0.246D-03 0.243D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73643 DISTAN 0.0001277 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0002078 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 120 :INFO : Reduction 0.9544 Expected 0.0216 Next 0.0597 All 0.7297 :INFO : Bounds 0.106D+00 0.200D+00 0.168D+01 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 4.362 RED 0.954 PRED 0.022 NEXT 0.060 :INFO : DMIXM and Projections 0.106D+00 0.597D-01 :DIRP : |BROYD|= 0.153D-02 |PRATT|= 0.221D-03 ANGLE= 19.9 DEGREES :DIRB : |BROYD|= 0.439D-02 |PRATT|= 0.949D-03 ANGLE= 44.3 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7314415 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659203 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058359 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189519 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435712 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.541071 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.324 0.000 0.000 49.324 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.488 0.000 0.000 127.488 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.324 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.488 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.324000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.488000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE516:516. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51490E+00 :EFG001: EFG = 1.63407 *10**21 V / m**2 V20 TOT/SRF= 1.41515 -0.07402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81704 0.00000 0.00000 -0.81704 0.00000 0.00000 0.00000 -0.81704 0.00000 0.00000 -0.81704 0.00000 0.00000 0.00000 1.63407 0.00000 0.00000 1.63407 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33853E+00 :EFG002: EFG = -0.47282 *10**21 V / m**2 V20 TOT/SRF= -0.40948 -0.05039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23641 0.00000 0.00000 0.23641 0.00000 0.00000 0.00000 0.23641 0.00000 0.00000 0.23641 0.00000 0.00000 0.00000 -0.47282 0.00000 0.00000 -0.47282 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66637E+00 :EFG003: EFG = 1.22072 *10**21 V / m**2 V20 TOT/SRF= 1.05717 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61036 0.00000 0.00000 -0.61036 0.00000 0.00000 0.00000 -0.61036 0.00000 0.00000 -0.61036 0.00000 0.00000 0.00000 1.22072 0.00000 0.00000 1.22072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10434E+00 :EFG004: EFG = 1.12392 *10**21 V / m**2 V20 TOT/SRF= 0.97334 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56196 0.00000 0.00000 -0.56196 0.00000 0.00000 0.00000 -0.56196 0.00000 0.00000 -0.56196 0.00000 0.00000 0.00000 1.12392 0.00000 0.00000 1.12392 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 451.003 0.000 0.000 451.003 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.874 0.000 0.000 917.874 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686247E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686247E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813245E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813245E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748330E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748330E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125429E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125429E-02 :DEN : DENSITY INTEGRALS = -15949.636552 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22525 -0.39701 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61744 0.22525 -0.84268 v5,v5c,v5x -1.21149 -0.39701 -0.81448 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35864 1.00387 -0.64524 v5,v5c,v5x 0.35864 1.00387 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3195781 -3.3195781 -3.3144764 -3.3144764 -3.3058863 :EIG00006: -3.3047398 -1.6913664 -1.6739272 -0.7677410 -0.6601200 :EIG00011: -0.5030520 -0.5030520 -0.4783545 -0.4680292 -0.4680292 :EIG00016: -0.3796859 -0.2204327 -0.1126865 0.2689137 0.3082731 :EIG00021: 0.3148111 0.3307394 0.3307394 0.3430592 0.3430592 :EIG00026: 0.3571629 0.4001992 0.4061285 0.4061285 0.4522822 :EIG00031: 0.4522822 0.5164031 0.5495316 0.5804369 0.5844624 :EIG00036: 0.5844624 0.6042547 0.7367574 0.7875551 0.8002668 :EIG00041: 0.8002668 0.8124895 0.8746134 0.8802695 0.8894369 :EIG00046: 0.8894369 0.8989502 0.8989502 0.9007700 0.9023848 :EIG00051: 0.9107800 0.9107800 0.9147447 0.9195663 0.9241300 :EIG00056: 0.9241300 0.9551667 0.9734735 1.0001609 1.0323848 :EIG00061: 1.0558695 1.0891164 1.1239543 1.1239543 1.1248236 :EIG00066: 1.1300136 1.1300136 1.2248860 1.2981227 1.2981227 :EIG00071: 1.3101779 1.3895473 1.4508620 1.4508620 1.4799739 :EIG00076: 1.5033583 1.5182086 1.5731489 1.6778415 1.6778415 :EIG00081: 1.7018320 1.7509740 1.7509740 1.9062590 1.9476754 :EIG00086: 1.9476754 1.9626379 1.9909571 1.9909571 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383726 0.448394 2.00000000 :BAN00029: 29 0.400223 0.452741 2.00000000 :BAN00030: 30 0.424912 0.462221 2.00000000 :BAN00031: 31 0.452282 0.477271 2.00000000 :BAN00032: 32 0.463911 0.522295 2.00000000 :BAN00033: 33 0.491165 0.549532 2.00000000 :BAN00034: 34 0.492328 0.584921 1.99868822 :BAN00035: 35 0.520471 0.584921 1.99755046 :BAN00036: 36 0.529825 0.598906 1.77851076 :BAN00037: 37 0.550247 0.707705 0.12044564 :BAN00038: 38 0.551677 0.738274 0.10480491 :BAN00039: 39 0.626925 0.788453 0.00000000 :BAN00040: 40 0.627353 0.800267 0.00000000 :BAN00041: 41 0.791291 0.876987 0.00000000 :BAN00042: 42 0.812490 0.878148 0.00000000 :BAN00043: 43 0.856682 0.884117 0.00000000 Energy to separate low and high energystates: 0.16475 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08325 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65470 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867478 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3768 6.1084 0.0247 2.0966 4.2802 0.0000 1.2472 1.2980 1.0868 2.4764 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2720 0.0906 -0.1327 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3175 0.4106 6.0178 0.5056 0.0196 0.4421 :VZZ001: EFG INSIDE SPHERE 1 = 1.755166 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906760 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0984 0.0102 0.5637 1.1244 0.0000 0.0166 0.0236 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1474 0.0178 -0.3344 0.0014 -1.4301 0.0004 -1.9298 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4133 1.6702 0.4119 0.0970 0.4996 0.0098 0.5058 :VZZ002: EFG INSIDE SPHERE 2 = -0.382196 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418957 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6648 0.1814 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3116 0.3252 0.0161 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.297612 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446390 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3482 0.3605 0.3464 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.116641 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.406283794 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2373168208 = 26.1222300043 sum_i Sigma_oo(i)*n(i)/2= 81.5951115146 *n/2= 81.522366267 :EORB -0.629890705776 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214066216 Ry :2S 001: 2S -59.141636662 Ry :2PP001: 2P* -50.843590545 Ry :2P 001: 2P -49.926188537 Ry :3S 001: 3S -5.806608614 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.899 0.000 0.000 -401.899 :1S 002: 1S -152.080534913 Ry :2S 002: 2S -11.709707573 Ry :2PP002: 2P* -8.115080370 Ry :2P 002: 2P -8.047765005 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507658860 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.396 0.000 0.000 -790.396 :1S 004: 1S -2844.631796345 Ry :2S 004: 2S -451.615989236 Ry :2PP004: 2P* -425.830290563 Ry :2P 004: 2P -395.464940165 Ry :3S 004: 3S -95.620902310 Ry :3PP004: 3P* -84.754939193 Ry :3P 004: 3P -78.836458358 Ry :3DD004: 3D* -59.814608397 Ry :3D 004: 3D -58.548451187 Ry :4S 004: 4S -18.327051692 Ry :4PP004: 4P* -14.330263177 Ry :4P 004: 4P -13.072526310 Ry :4DD004: 4D* -6.524186650 Ry :4D 004: 4D -6.306084042 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203574 0.000000 14883.128370 14889.331944 :RTO002: 2 12.228254 0.000000 2355.950480 2368.178734 :RTO003: 3 15.205166 0.000000 304.047033 319.252199 :RTO004: 4 321.400051 0.000000 350518.775127 350840.175178 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7207961 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659527 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058293 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189567 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435855 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7314415 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659203 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058359 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189519 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435712 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008415 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000100 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000044 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000108 :DIS : CHARGE DISTANCE ( 0.0008415 for atom 1 spin 1) 0.0002167 :BIG check (qbig,qrms,qtot) 0.281D-03 0.298D-03 0.217D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73688 DISTAN 0.0000245 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0002099 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 121 :INFO : Reduction 0.7270 Expected 0.0597 Next 0.0453 All 0.9805 :INFO : Bounds 0.108D+00 0.200D+00 0.221D+01 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 4.582 RED 0.727 PRED 0.060 NEXT 0.045 :INFO : DMIXM and Projections 0.108D+00 0.453D-01 :DIRP : |BROYD|= 0.908D-04 |PRATT|= 0.455D-04 ANGLE= 56.9 DEGREES :DIRB : |BROYD|= 0.164D-03 |PRATT|= 0.951D-03 ANGLE= 108.7 DEGREES MSEC1 MIXING SCHEME WITH 0.108 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7314247 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659282 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058354 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189526 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435715 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.541002 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.104 0.000 0.000 49.104 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.478 0.000 0.000 127.478 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.104 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.478 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.104000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.478000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE517:517. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51489E+00 :EFG001: EFG = 1.63405 *10**21 V / m**2 V20 TOT/SRF= 1.41513 -0.07403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81703 0.00000 0.00000 -0.81703 0.00000 0.00000 0.00000 -0.81703 0.00000 0.00000 -0.81703 0.00000 0.00000 0.00000 1.63405 0.00000 0.00000 1.63405 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33853E+00 :EFG002: EFG = -0.47302 *10**21 V / m**2 V20 TOT/SRF= -0.40964 -0.05039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23651 0.00000 0.00000 0.23651 0.00000 0.00000 0.00000 0.23651 0.00000 0.00000 0.23651 0.00000 0.00000 0.00000 -0.47302 0.00000 0.00000 -0.47302 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66638E+00 :EFG003: EFG = 1.22072 *10**21 V / m**2 V20 TOT/SRF= 1.05717 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61036 0.00000 0.00000 -0.61036 0.00000 0.00000 0.00000 -0.61036 0.00000 0.00000 -0.61036 0.00000 0.00000 0.00000 1.22072 0.00000 0.00000 1.22072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10434E+00 :EFG004: EFG = 1.12390 *10**21 V / m**2 V20 TOT/SRF= 0.97333 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56195 0.00000 0.00000 -0.56195 0.00000 0.00000 0.00000 -0.56195 0.00000 0.00000 -0.56195 0.00000 0.00000 0.00000 1.12390 0.00000 0.00000 1.12390 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 451.094 0.000 0.000 451.094 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.733 0.000 0.000 917.733 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686395E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686395E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813258E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813258E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748320E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748320E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125429E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125429E-02 :DEN : DENSITY INTEGRALS = -15949.636762 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22525 -0.39701 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61743 0.22525 -0.84268 v5,v5c,v5x -1.21149 -0.39701 -0.81448 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35863 1.00387 -0.64524 v5,v5c,v5x 0.35863 1.00387 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3195766 -3.3195766 -3.3144748 -3.3144748 -3.3058881 :EIG00006: -3.3047416 -1.6913656 -1.6739265 -0.7677396 -0.6601180 :EIG00011: -0.5030510 -0.5030510 -0.4783542 -0.4680284 -0.4680284 :EIG00016: -0.3796855 -0.2204357 -0.1126890 0.2689141 0.3082718 :EIG00021: 0.3148129 0.3307406 0.3307406 0.3430574 0.3430574 :EIG00026: 0.3571631 0.4001992 0.4061264 0.4061264 0.4522839 :EIG00031: 0.4522839 0.5164015 0.5495326 0.5804362 0.5844611 :EIG00036: 0.5844611 0.6042560 0.7367572 0.7875545 0.8002658 :EIG00041: 0.8002658 0.8124894 0.8746124 0.8802707 0.8894379 :EIG00046: 0.8894379 0.8989507 0.8989507 0.9007706 0.9023853 :EIG00051: 0.9107806 0.9107806 0.9147429 0.9195673 0.9241310 :EIG00056: 0.9241310 0.9551676 0.9734737 1.0001616 1.0323847 :EIG00061: 1.0558706 1.0891158 1.1239537 1.1239537 1.1248242 :EIG00066: 1.1300130 1.1300130 1.2248856 1.2981225 1.2981225 :EIG00071: 1.3101777 1.3895461 1.4508612 1.4508612 1.4799721 :EIG00076: 1.5033558 1.5182078 1.5731490 1.6778404 1.6778404 :EIG00081: 1.7018291 1.7509743 1.7509743 1.9062586 1.9476751 :EIG00086: 1.9476751 1.9626367 1.9909555 1.9909555 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383725 0.448392 2.00000000 :BAN00029: 29 0.400223 0.452742 2.00000000 :BAN00030: 30 0.424913 0.462220 2.00000000 :BAN00031: 31 0.452284 0.477270 2.00000000 :BAN00032: 32 0.463910 0.522293 2.00000000 :BAN00033: 33 0.491165 0.549533 2.00000000 :BAN00034: 34 0.492328 0.584920 1.99868908 :BAN00035: 35 0.520471 0.584920 1.99755262 :BAN00036: 36 0.529824 0.598905 1.77851037 :BAN00037: 37 0.550247 0.707704 0.12044448 :BAN00038: 38 0.551677 0.738273 0.10480345 :BAN00039: 39 0.626925 0.788452 0.00000000 :BAN00040: 40 0.627353 0.800266 0.00000000 :BAN00041: 41 0.791291 0.876988 0.00000000 :BAN00042: 42 0.812489 0.878149 0.00000000 :BAN00043: 43 0.856682 0.884117 0.00000000 Energy to separate low and high energystates: 0.16474 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08325 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65445 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869027 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3767 6.1100 0.0247 2.0966 4.2801 0.0000 1.2529 1.2945 1.0879 2.4747 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2720 0.0906 -0.1327 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4007 0.3174 0.4106 6.0195 0.5057 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.558276 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906530 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6879 0.0983 0.0102 0.5635 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1474 0.0178 -0.3344 0.0014 -1.4301 0.0004 -1.9298 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4134 1.6701 0.4120 0.0969 0.4997 0.0097 0.5063 :VZZ002: EFG INSIDE SPHERE 2 = -0.374179 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418876 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6648 0.1814 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3695 0.0041 0.3572 :VZZ003: EFG INSIDE SPHERE 3 = 1.298032 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446190 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2882 0.3483 0.3604 0.3461 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.111653 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.405202100 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.220092998 = 26.1196902982 sum_i Sigma_oo(i)*n(i)/2= 81.5792917556 *n/2= 81.5987133187 :EORB -0.643645371834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214065481 Ry :2S 001: 2S -59.141635572 Ry :2PP001: 2P* -50.843589479 Ry :2P 001: 2P -49.926187469 Ry :3S 001: 3S -5.806607992 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.975 0.000 0.000 -401.975 :1S 002: 1S -152.080537285 Ry :2S 002: 2S -11.709710368 Ry :2PP002: 2P* -8.115083133 Ry :2P 002: 2P -8.047767770 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507657657 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.271 0.000 0.000 -790.271 :1S 004: 1S -2844.631791086 Ry :2S 004: 2S -451.615984889 Ry :2PP004: 2P* -425.830286011 Ry :2P 004: 2P -395.464935685 Ry :3S 004: 3S -95.620899659 Ry :3PP004: 3P* -84.754936461 Ry :3P 004: 3P -78.836455705 Ry :3DD004: 3D* -59.814605524 Ry :3D 004: 3D -58.548448343 Ry :4S 004: 4S -18.327050394 Ry :4PP004: 4P* -14.330261907 Ry :4P 004: 4P -13.072525092 Ry :4DD004: 4D* -6.524185503 Ry :4D 004: 4D -6.306082910 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203482 0.000000 14883.128237 14889.331719 :RTO002: 2 12.228653 0.000000 2355.950493 2368.179146 :RTO003: 3 15.205137 0.000000 304.047034 319.252171 :RTO004: 4 321.398953 0.000000 350518.774853 350840.173806 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7187178 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8675018 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055997 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188761 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433856 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7314247 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659282 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058354 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189526 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435715 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018342 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002566 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000582 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001429 :DIS : CHARGE DISTANCE ( 0.0018342 for atom 1 spin 1) 0.0005730 :BIG check (qbig,qrms,qtot) 0.611D-03 0.657D-03 0.573D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73683 DISTAN 0.0003108 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0006554 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 122 :INFO : Reduction 9.2331 Expected 0.0453 Next 0.0151 All 3.1792 :INFO : Bounds 0.540D-01 0.200D+00 0.663D+01 0.540D-01 :DIRM : MEMORY 8/8 RESCALE 4.655 RED 9.233 PRED 0.045 NEXT 0.015 :INFO : DMIXM and Projections 0.540D-01 0.151D-01 :DIRP : |BROYD|= 0.498D-04 |PRATT|= 0.293D-03 ANGLE= 90.3 DEGREES :DIRB : |BROYD|= 0.775D-04 |PRATT|= 0.151D-02 ANGLE= 76.6 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7314329 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659252 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058349 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189520 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435714 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553676 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.119 0.000 0.000 49.119 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.462 0.000 0.000 127.462 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.119 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.462 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.119000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.462000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE518:518. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51490E+00 :EFG001: EFG = 1.63457 *10**21 V / m**2 V20 TOT/SRF= 1.41557 -0.07402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81728 0.00000 0.00000 -0.81728 0.00000 0.00000 0.00000 -0.81728 0.00000 0.00000 -0.81728 0.00000 0.00000 0.00000 1.63457 0.00000 0.00000 1.63457 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33853E+00 :EFG002: EFG = -0.47294 *10**21 V / m**2 V20 TOT/SRF= -0.40958 -0.05039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23647 0.00000 0.00000 0.23647 0.00000 0.00000 0.00000 0.23647 0.00000 0.00000 0.23647 0.00000 0.00000 0.00000 -0.47294 0.00000 0.00000 -0.47294 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66637E+00 :EFG003: EFG = 1.22071 *10**21 V / m**2 V20 TOT/SRF= 1.05717 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61036 0.00000 0.00000 -0.61036 0.00000 0.00000 0.00000 -0.61036 0.00000 0.00000 -0.61036 0.00000 0.00000 0.00000 1.22071 0.00000 0.00000 1.22071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10434E+00 :EFG004: EFG = 1.12382 *10**21 V / m**2 V20 TOT/SRF= 0.97326 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56191 0.00000 0.00000 -0.56191 0.00000 0.00000 0.00000 -0.56191 0.00000 0.00000 -0.56191 0.00000 0.00000 0.00000 1.12382 0.00000 0.00000 1.12382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 451.046 0.000 0.000 451.046 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.805 0.000 0.000 917.805 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686326E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686326E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813269E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813269E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748326E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748326E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125429E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125429E-02 :DEN : DENSITY INTEGRALS = -15949.636725 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22525 -0.39701 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61743 0.22525 -0.84268 v5,v5c,v5x -1.21149 -0.39701 -0.81448 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35864 1.00387 -0.64524 v5,v5c,v5x 0.35864 1.00387 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3195756 -3.3195756 -3.3144739 -3.3144739 -3.3058871 :EIG00006: -3.3047407 -1.6913660 -1.6739269 -0.7677404 -0.6601191 :EIG00011: -0.5030515 -0.5030515 -0.4783544 -0.4680289 -0.4680289 :EIG00016: -0.3796857 -0.2204339 -0.1126876 0.2689142 0.3082726 :EIG00021: 0.3148119 0.3307399 0.3307399 0.3430586 0.3430586 :EIG00026: 0.3571634 0.4002008 0.4061278 0.4061278 0.4522830 :EIG00031: 0.4522830 0.5164025 0.5495339 0.5804367 0.5844623 :EIG00036: 0.5844623 0.6042572 0.7367573 0.7875548 0.8002665 :EIG00041: 0.8002665 0.8124894 0.8746139 0.8802701 0.8894374 :EIG00046: 0.8894374 0.8989504 0.8989504 0.9007703 0.9023850 :EIG00051: 0.9107803 0.9107803 0.9147439 0.9195668 0.9241305 :EIG00056: 0.9241305 0.9551671 0.9734737 1.0001612 1.0323847 :EIG00061: 1.0558700 1.0891162 1.1239542 1.1239542 1.1248239 :EIG00066: 1.1300134 1.1300134 1.2248859 1.2981226 1.2981226 :EIG00071: 1.3101777 1.3895469 1.4508618 1.4508618 1.4799734 :EIG00076: 1.5033571 1.5182083 1.5731490 1.6778412 1.6778412 :EIG00081: 1.7018309 1.7509742 1.7509742 1.9062589 1.9476753 :EIG00086: 1.9476753 1.9626373 1.9909564 1.9909564 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383726 0.448393 2.00000000 :BAN00029: 29 0.400224 0.452742 2.00000000 :BAN00030: 30 0.424913 0.462221 2.00000000 :BAN00031: 31 0.452283 0.477272 2.00000000 :BAN00032: 32 0.463911 0.522294 2.00000000 :BAN00033: 33 0.491165 0.549534 2.00000000 :BAN00034: 34 0.492329 0.584921 1.99868820 :BAN00035: 35 0.520472 0.584921 1.99755057 :BAN00036: 36 0.529825 0.598906 1.77851526 :BAN00037: 37 0.550248 0.707705 0.12044334 :BAN00038: 38 0.551678 0.738274 0.10480262 :BAN00039: 39 0.626927 0.788452 0.00000000 :BAN00040: 40 0.627354 0.800267 0.00000000 :BAN00041: 41 0.791291 0.876988 0.00000000 :BAN00042: 42 0.812489 0.878148 0.00000000 :BAN00043: 43 0.856682 0.884117 0.00000000 Energy to separate low and high energystates: 0.16475 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08325 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65445 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869025 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3767 6.1100 0.0247 2.0966 4.2801 0.0000 1.2529 1.2945 1.0879 2.4747 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2720 0.0906 -0.1327 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4007 0.3174 0.4106 6.0195 0.5057 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.558320 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906530 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6879 0.0983 0.0102 0.5635 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1474 0.0178 -0.3344 0.0014 -1.4301 0.0004 -1.9298 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4134 1.6701 0.4120 0.0969 0.4997 0.0097 0.5063 :VZZ002: EFG INSIDE SPHERE 2 = -0.374209 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418878 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6648 0.1814 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3695 0.0041 0.3572 :VZZ003: EFG INSIDE SPHERE 3 = 1.298025 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446190 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2882 0.3483 0.3604 0.3461 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.111605 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.405175376 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.220092998 = 26.1196902982 sum_i Sigma_oo(i)*n(i)/2= 81.5792917556 *n/2= 81.5987133187 :EORB -0.643645371834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214064112 Ry :2S 001: 2S -59.141634559 Ry :2PP001: 2P* -50.843588429 Ry :2P 001: 2P -49.926186422 Ry :3S 001: 3S -5.806607102 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.937 0.000 0.000 -401.937 :1S 002: 1S -152.080536503 Ry :2S 002: 2S -11.709709248 Ry :2PP002: 2P* -8.115082040 Ry :2P 002: 2P -8.047766676 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507658421 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.335 0.000 0.000 -790.335 :1S 004: 1S -2844.631793558 Ry :2S 004: 2S -451.615986915 Ry :2PP004: 2P* -425.830288137 Ry :2P 004: 2P -395.464937776 Ry :3S 004: 3S -95.620900857 Ry :3PP004: 3P* -84.754937699 Ry :3P 004: 3P -78.836456905 Ry :3DD004: 3D* -59.814606830 Ry :3D 004: 3D -58.548449636 Ry :4S 004: 4S -18.327050961 Ry :4PP004: 4P* -14.330262462 Ry :4P 004: 4P -13.072525625 Ry :4DD004: 4D* -6.524186006 Ry :4D 004: 4D -6.306083407 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203477 0.000000 14883.128312 14889.331789 :RTO002: 2 12.228651 0.000000 2355.950486 2368.179137 :RTO003: 3 15.205138 0.000000 304.047033 319.252171 :RTO004: 4 321.398950 0.000000 350518.774987 350840.173937 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7187190 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8674994 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055993 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188778 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433861 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7314329 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659252 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058349 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189520 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435714 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018342 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002564 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000564 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001425 :DIS : CHARGE DISTANCE ( 0.0018342 for atom 1 spin 1) 0.0005724 :BIG check (qbig,qrms,qtot) 0.611D-03 0.657D-03 0.572D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73687 DISTAN 0.0003108 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0006551 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 123 :INFO : Reduction 0.9999 Expected 0.0151 Next 0.0123 All 0.9995 :INFO : Bounds 0.540D-01 0.200D+00 0.814D+01 0.540D-01 :DIRM : MEMORY 8/8 RESCALE 4.723 RED 1.000 PRED 0.015 NEXT 0.012 :INFO : DMIXM and Projections 0.540D-01 0.123D-01 :DIRP : |BROYD|= 0.144D-03 |PRATT|= 0.298D-03 ANGLE= 85.7 DEGREES :DIRB : |BROYD|= 0.212D-03 |PRATT|= 0.151D-02 ANGLE= 98.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7314097 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659329 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058368 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189537 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435717 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553676 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.109 0.000 0.000 49.109 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.470 0.000 0.000 127.470 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.109 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.470 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.109000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.470000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE519:519. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51489E+00 :EFG001: EFG = 1.63262 *10**21 V / m**2 V20 TOT/SRF= 1.41389 -0.07404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81631 0.00000 0.00000 -0.81631 0.00000 0.00000 0.00000 -0.81631 0.00000 0.00000 -0.81631 0.00000 0.00000 0.00000 1.63262 0.00000 0.00000 1.63262 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33853E+00 :EFG002: EFG = -0.47306 *10**21 V / m**2 V20 TOT/SRF= -0.40968 -0.05039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23653 0.00000 0.00000 0.23653 0.00000 0.00000 0.00000 0.23653 0.00000 0.00000 0.23653 0.00000 0.00000 0.00000 -0.47306 0.00000 0.00000 -0.47306 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66638E+00 :EFG003: EFG = 1.22073 *10**21 V / m**2 V20 TOT/SRF= 1.05719 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61037 0.00000 0.00000 -0.61037 0.00000 0.00000 0.00000 -0.61037 0.00000 0.00000 -0.61037 0.00000 0.00000 0.00000 1.22073 0.00000 0.00000 1.22073 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10434E+00 :EFG004: EFG = 1.12415 *10**21 V / m**2 V20 TOT/SRF= 0.97355 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56208 0.00000 0.00000 -0.56208 0.00000 0.00000 0.00000 -0.56208 0.00000 0.00000 -0.56208 0.00000 0.00000 0.00000 1.12415 0.00000 0.00000 1.12415 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 451.170 0.000 0.000 451.170 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.622 0.000 0.000 917.622 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686512E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686512E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813251E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813251E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748309E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748309E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125428E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125428E-02 :DEN : DENSITY INTEGRALS = -15949.636837 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22525 -0.39702 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61743 0.22525 -0.84268 v5,v5c,v5x -1.21149 -0.39702 -0.81448 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35863 1.00387 -0.64524 v5,v5c,v5x 0.35863 1.00387 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3195784 -3.3195784 -3.3144766 -3.3144766 -3.3058881 :EIG00006: -3.3047417 -1.6913652 -1.6739262 -0.7677388 -0.6601168 :EIG00011: -0.5030504 -0.5030504 -0.4783542 -0.4680279 -0.4680279 :EIG00016: -0.3796854 -0.2204386 -0.1126913 0.2689135 0.3082706 :EIG00021: 0.3148140 0.3307412 0.3307412 0.3430557 0.3430557 :EIG00026: 0.3571621 0.4001962 0.4061242 0.4061242 0.4522849 :EIG00031: 0.4522849 0.5164008 0.5495301 0.5804360 0.5844595 :EIG00036: 0.5844595 0.6042536 0.7367567 0.7875543 0.8002650 :EIG00041: 0.8002650 0.8124895 0.8746096 0.8802713 0.8894385 :EIG00046: 0.8894385 0.8989508 0.8989508 0.9007710 0.9023855 :EIG00051: 0.9107808 0.9107808 0.9147412 0.9195677 0.9241315 :EIG00056: 0.9241315 0.9551683 0.9734736 1.0001620 1.0323848 :EIG00061: 1.0558713 1.0891150 1.1239528 1.1239528 1.1248246 :EIG00066: 1.1300122 1.1300122 1.2248850 1.2981222 1.2981222 :EIG00071: 1.3101777 1.3895448 1.4508601 1.4508601 1.4799699 :EIG00076: 1.5033538 1.5182068 1.5731489 1.6778391 1.6778391 :EIG00081: 1.7018263 1.7509743 1.7509743 1.9062581 1.9476748 :EIG00086: 1.9476748 1.9626355 1.9909541 1.9909541 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383723 0.448390 2.00000000 :BAN00029: 29 0.400220 0.452743 2.00000000 :BAN00030: 30 0.424914 0.462219 2.00000000 :BAN00031: 31 0.452285 0.477268 2.00000000 :BAN00032: 32 0.463909 0.522293 2.00000000 :BAN00033: 33 0.491164 0.549530 2.00000000 :BAN00034: 34 0.492326 0.584918 1.99869059 :BAN00035: 35 0.520469 0.584918 1.99755610 :BAN00036: 36 0.529823 0.598905 1.77849804 :BAN00037: 37 0.550246 0.707703 0.12044830 :BAN00038: 38 0.551675 0.738273 0.10480697 :BAN00039: 39 0.626923 0.788451 0.00000000 :BAN00040: 40 0.627351 0.800265 0.00000000 :BAN00041: 41 0.791290 0.876989 0.00000000 :BAN00042: 42 0.812490 0.878149 0.00000000 :BAN00043: 43 0.856682 0.884117 0.00000000 Energy to separate low and high energystates: 0.16474 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08325 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65445 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869029 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3767 6.1100 0.0247 2.0966 4.2801 0.0000 1.2529 1.2945 1.0879 2.4747 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2720 0.0906 -0.1327 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4007 0.3174 0.4106 6.0195 0.5057 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.558706 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906531 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6879 0.0983 0.0102 0.5635 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1474 0.0178 -0.3344 0.0014 -1.4301 0.0004 -1.9298 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4134 1.6701 0.4120 0.0969 0.4997 0.0097 0.5063 :VZZ002: EFG INSIDE SPHERE 2 = -0.374132 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418874 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6648 0.1814 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3695 0.0041 0.3572 :VZZ003: EFG INSIDE SPHERE 3 = 1.298042 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446189 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2882 0.3483 0.3604 0.3461 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.111741 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.405248952 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.220092998 = 26.1196902982 sum_i Sigma_oo(i)*n(i)/2= 81.5792917556 *n/2= 81.5987133187 :EORB -0.643645371834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214067033 Ry :2S 001: 2S -59.141636538 Ry :2PP001: 2P* -50.843590497 Ry :2P 001: 2P -49.926188483 Ry :3S 001: 3S -5.806609067 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.035 0.000 0.000 -402.035 :1S 002: 1S -152.080537868 Ry :2S 002: 2S -11.709711736 Ry :2PP002: 2P* -8.115084440 Ry :2P 002: 2P -8.047769080 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507657322 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.167 0.000 0.000 -790.167 :1S 004: 1S -2844.631786868 Ry :2S 004: 2S -451.615981466 Ry :2PP004: 2P* -425.830282409 Ry :2P 004: 2P -395.464932145 Ry :3S 004: 3S -95.620897722 Ry :3PP004: 3P* -84.754934453 Ry :3P 004: 3P -78.836453766 Ry :3DD004: 3D* -59.814603393 Ry :3D 004: 3D -58.548446238 Ry :4S 004: 4S -18.327049616 Ry :4PP004: 4P* -14.330261152 Ry :4P 004: 4P -13.072524381 Ry :4DD004: 4D* -6.524184849 Ry :4D 004: 4D -6.306082269 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203488 0.000000 14883.128083 14889.331571 :RTO002: 2 12.228654 0.000000 2355.950505 2368.179159 :RTO003: 3 15.205137 0.000000 304.047036 319.252173 :RTO004: 4 321.398955 0.000000 350518.774604 350840.173559 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7187183 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8675031 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056004 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188744 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433850 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7314097 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659329 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058368 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189537 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435717 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018316 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002573 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000602 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001435 :DIS : CHARGE DISTANCE ( 0.0018316 for atom 1 spin 1) 0.0005732 :BIG check (qbig,qrms,qtot) 0.611D-03 0.656D-03 0.573D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73676 DISTAN 0.0003100 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0006549 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 124 :INFO : Reduction 0.9985 Expected 0.0123 Next 0.0123 All 0.9996 :INFO : Bounds 0.540D-01 0.200D+00 0.812D+01 0.540D-01 :DIRM : MEMORY 8/8 RESCALE 4.793 RED 0.999 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.540D-01 0.123D-01 :DIRP : |BROYD|= 0.238D-05 |PRATT|= 0.302D-03 ANGLE= 109.9 DEGREES :DIRB : |BROYD|= 0.351D-05 |PRATT|= 0.151D-02 ANGLE= 105.9 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7314100 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659329 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058368 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189537 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435717 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553675 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.135 0.000 0.000 49.135 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.455 0.000 0.000 127.455 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.135 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.455 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.135000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.455000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE520:520. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51489E+00 :EFG001: EFG = 1.63268 *10**21 V / m**2 V20 TOT/SRF= 1.41395 -0.07404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81634 0.00000 0.00000 -0.81634 0.00000 0.00000 0.00000 -0.81634 0.00000 0.00000 -0.81634 0.00000 0.00000 0.00000 1.63268 0.00000 0.00000 1.63268 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33853E+00 :EFG002: EFG = -0.47306 *10**21 V / m**2 V20 TOT/SRF= -0.40968 -0.05039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23653 0.00000 0.00000 0.23653 0.00000 0.00000 0.00000 0.23653 0.00000 0.00000 0.23653 0.00000 0.00000 0.00000 -0.47306 0.00000 0.00000 -0.47306 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66638E+00 :EFG003: EFG = 1.22074 *10**21 V / m**2 V20 TOT/SRF= 1.05719 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61037 0.00000 0.00000 -0.61037 0.00000 0.00000 0.00000 -0.61037 0.00000 0.00000 -0.61037 0.00000 0.00000 0.00000 1.22074 0.00000 0.00000 1.22074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10434E+00 :EFG004: EFG = 1.12415 *10**21 V / m**2 V20 TOT/SRF= 0.97354 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56208 0.00000 0.00000 -0.56208 0.00000 0.00000 0.00000 -0.56208 0.00000 0.00000 -0.56208 0.00000 0.00000 0.00000 1.12415 0.00000 0.00000 1.12415 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 451.170 0.000 0.000 451.170 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.620 0.000 0.000 917.620 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686513E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686513E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813256E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813256E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748310E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748310E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125428E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125428E-02 :DEN : DENSITY INTEGRALS = -15949.636850 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22525 -0.39702 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61743 0.22525 -0.84268 v5,v5c,v5x -1.21149 -0.39702 -0.81448 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35863 1.00387 -0.64524 v5,v5c,v5x 0.35863 1.00387 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3195784 -3.3195784 -3.3144766 -3.3144766 -3.3058882 :EIG00006: -3.3047418 -1.6913651 -1.6739261 -0.7677387 -0.6601167 :EIG00011: -0.5030503 -0.5030503 -0.4783541 -0.4680278 -0.4680278 :EIG00016: -0.3796854 -0.2204386 -0.1126913 0.2689135 0.3082705 :EIG00021: 0.3148141 0.3307413 0.3307413 0.3430557 0.3430557 :EIG00026: 0.3571621 0.4001961 0.4061242 0.4061242 0.4522850 :EIG00031: 0.4522850 0.5164008 0.5495301 0.5804360 0.5844594 :EIG00036: 0.5844594 0.6042536 0.7367567 0.7875543 0.8002649 :EIG00041: 0.8002649 0.8124896 0.8746095 0.8802714 0.8894386 :EIG00046: 0.8894386 0.8989509 0.8989509 0.9007711 0.9023855 :EIG00051: 0.9107809 0.9107809 0.9147413 0.9195678 0.9241316 :EIG00056: 0.9241316 0.9551683 0.9734737 1.0001621 1.0323848 :EIG00061: 1.0558714 1.0891150 1.1239528 1.1239528 1.1248247 :EIG00066: 1.1300123 1.1300123 1.2248851 1.2981222 1.2981222 :EIG00071: 1.3101777 1.3895448 1.4508601 1.4508601 1.4799699 :EIG00076: 1.5033538 1.5182068 1.5731489 1.6778391 1.6778391 :EIG00081: 1.7018262 1.7509744 1.7509744 1.9062581 1.9476748 :EIG00086: 1.9476748 1.9626355 1.9909541 1.9909541 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383723 0.448390 2.00000000 :BAN00029: 29 0.400220 0.452743 2.00000000 :BAN00030: 30 0.424914 0.462218 2.00000000 :BAN00031: 31 0.452285 0.477268 2.00000000 :BAN00032: 32 0.463909 0.522292 2.00000000 :BAN00033: 33 0.491164 0.549530 2.00000000 :BAN00034: 34 0.492326 0.584918 1.99869060 :BAN00035: 35 0.520469 0.584918 1.99755612 :BAN00036: 36 0.529823 0.598905 1.77849831 :BAN00037: 37 0.550245 0.707703 0.12044815 :BAN00038: 38 0.551675 0.738273 0.10480681 :BAN00039: 39 0.626923 0.788451 0.00000000 :BAN00040: 40 0.627351 0.800265 0.00000000 :BAN00041: 41 0.791290 0.876989 0.00000000 :BAN00042: 42 0.812490 0.878149 0.00000000 :BAN00043: 43 0.856682 0.884117 0.00000000 Energy to separate low and high energystates: 0.16474 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08325 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65445 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869029 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3767 6.1100 0.0247 2.0966 4.2801 0.0000 1.2529 1.2945 1.0879 2.4747 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2720 0.0906 -0.1327 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4007 0.3174 0.4106 6.0195 0.5057 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.558671 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906531 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6879 0.0983 0.0102 0.5635 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1474 0.0178 -0.3344 0.0014 -1.4301 0.0004 -1.9298 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4134 1.6701 0.4120 0.0969 0.4997 0.0097 0.5063 :VZZ002: EFG INSIDE SPHERE 2 = -0.374134 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418874 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6648 0.1814 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3695 0.0041 0.3572 :VZZ003: EFG INSIDE SPHERE 3 = 1.298042 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446189 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2882 0.3483 0.3604 0.3461 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.111741 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.405247808 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.220092998 = 26.1196902982 sum_i Sigma_oo(i)*n(i)/2= 81.5792917556 *n/2= 81.5987133187 :EORB -0.643645371834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214067064 Ry :2S 001: 2S -59.141636551 Ry :2PP001: 2P* -50.843590513 Ry :2P 001: 2P -49.926188498 Ry :3S 001: 3S -5.806609104 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.034 0.000 0.000 -402.034 :1S 002: 1S -152.080538004 Ry :2S 002: 2S -11.709711851 Ry :2PP002: 2P* -8.115084556 Ry :2P 002: 2P -8.047769196 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507657211 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.166 0.000 0.000 -790.166 :1S 004: 1S -2844.631786661 Ry :2S 004: 2S -451.615981280 Ry :2PP004: 2P* -425.830282219 Ry :2P 004: 2P -395.464931957 Ry :3S 004: 3S -95.620897570 Ry :3PP004: 3P* -84.754934299 Ry :3P 004: 3P -78.836453614 Ry :3DD004: 3D* -59.814603236 Ry :3D 004: 3D -58.548446082 Ry :4S 004: 4S -18.327049495 Ry :4PP004: 4P* -14.330261032 Ry :4P 004: 4P -13.072524262 Ry :4DD004: 4D* -6.524184732 Ry :4D 004: 4D -6.306082153 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203488 0.000000 14883.128085 14889.331573 :RTO002: 2 12.228655 0.000000 2355.950505 2368.179160 :RTO003: 3 15.205137 0.000000 304.047036 319.252173 :RTO004: 4 321.398953 0.000000 350518.774604 350840.173557 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7187181 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8675033 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056005 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188743 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433849 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7314100 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659329 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058368 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189537 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435717 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018316 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002572 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000603 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001436 :DIS : CHARGE DISTANCE ( 0.0018316 for atom 1 spin 1) 0.0005732 :BIG check (qbig,qrms,qtot) 0.611D-03 0.656D-03 0.573D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73676 DISTAN 0.0003101 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0006550 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.487D+01 :INFO : Number of Memory Steps 8 Skipping 125 :INFO : Reduction 1.0001 Expected 0.0123 Next 0.0124 All 1.0001 :INFO : Bounds 0.540D-01 0.200D+00 0.804D+01 0.540D-01 :DIRM : MEMORY 8/8 RESCALE 4.870 RED 1.000 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.540D-01 0.124D-01 :DIRP : |BROYD|= 0.321D-04 |PRATT|= 0.306D-03 ANGLE= 104.8 DEGREES :DIRB : |BROYD|= 0.508D-04 |PRATT|= 0.151D-02 ANGLE= 94.1 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7314128 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659323 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058358 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189535 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435720 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553676 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.136 0.000 0.000 49.136 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.454 0.000 0.000 127.454 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.136 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.454 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.136000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.454000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE521:521. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51489E+00 :EFG001: EFG = 1.63323 *10**21 V / m**2 V20 TOT/SRF= 1.41442 -0.07404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81662 0.00000 0.00000 -0.81662 0.00000 0.00000 0.00000 -0.81662 0.00000 0.00000 -0.81662 0.00000 0.00000 0.00000 1.63323 0.00000 0.00000 1.63323 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33853E+00 :EFG002: EFG = -0.47292 *10**21 V / m**2 V20 TOT/SRF= -0.40956 -0.05039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23646 0.00000 0.00000 0.23646 0.00000 0.00000 0.00000 0.23646 0.00000 0.00000 0.23646 0.00000 0.00000 0.00000 -0.47292 0.00000 0.00000 -0.47292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66638E+00 :EFG003: EFG = 1.22076 *10**21 V / m**2 V20 TOT/SRF= 1.05721 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61038 0.00000 0.00000 -0.61038 0.00000 0.00000 0.00000 -0.61038 0.00000 0.00000 -0.61038 0.00000 0.00000 0.00000 1.22076 0.00000 0.00000 1.22076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10434E+00 :EFG004: EFG = 1.12420 *10**21 V / m**2 V20 TOT/SRF= 0.97358 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56210 0.00000 0.00000 -0.56210 0.00000 0.00000 0.00000 -0.56210 0.00000 0.00000 -0.56210 0.00000 0.00000 0.00000 1.12420 0.00000 0.00000 1.12420 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 451.169 0.000 0.000 451.169 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.575 0.000 0.000 917.575 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686545E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686545E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813364E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813364E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748319E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748319E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125429E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125429E-02 :DEN : DENSITY INTEGRALS = -15949.637083 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22525 -0.39702 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61743 0.22525 -0.84268 v5,v5c,v5x -1.21150 -0.39702 -0.81448 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35863 1.00387 -0.64524 v5,v5c,v5x 0.35863 1.00387 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3195788 -3.3195788 -3.3144770 -3.3144770 -3.3058892 :EIG00006: -3.3047427 -1.6913636 -1.6739246 -0.7677372 -0.6601151 :EIG00011: -0.5030488 -0.5030488 -0.4783530 -0.4680263 -0.4680263 :EIG00016: -0.3796844 -0.2204397 -0.1126925 0.2689138 0.3082696 :EIG00021: 0.3148157 0.3307425 0.3307425 0.3430547 0.3430547 :EIG00026: 0.3571623 0.4001953 0.4061233 0.4061233 0.4522864 :EIG00031: 0.4522864 0.5163999 0.5495295 0.5804353 0.5844585 :EIG00036: 0.5844585 0.6042531 0.7367567 0.7875547 0.8002643 :EIG00041: 0.8002643 0.8124904 0.8746089 0.8802733 0.8894404 :EIG00046: 0.8894404 0.8989523 0.8989523 0.9007727 0.9023867 :EIG00051: 0.9107824 0.9107824 0.9147411 0.9195693 0.9241334 :EIG00056: 0.9241334 0.9551696 0.9734748 1.0001631 1.0323857 :EIG00061: 1.0558728 1.0891153 1.1239529 1.1239529 1.1248250 :EIG00066: 1.1300128 1.1300128 1.2248853 1.2981225 1.2981225 :EIG00071: 1.3101784 1.3895446 1.4508601 1.4508601 1.4799692 :EIG00076: 1.5033530 1.5182061 1.5731495 1.6778390 1.6778390 :EIG00081: 1.7018254 1.7509750 1.7509750 1.9062581 1.9476749 :EIG00086: 1.9476749 1.9626355 1.9909540 1.9909540 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383722 0.448389 2.00000000 :BAN00029: 29 0.400219 0.452745 2.00000000 :BAN00030: 30 0.424915 0.462218 2.00000000 :BAN00031: 31 0.452286 0.477267 2.00000000 :BAN00032: 32 0.463908 0.522292 2.00000000 :BAN00033: 33 0.491163 0.549530 2.00000000 :BAN00034: 34 0.492325 0.584917 1.99869093 :BAN00035: 35 0.520468 0.584917 1.99755693 :BAN00036: 36 0.529822 0.598905 1.77849862 :BAN00037: 37 0.550245 0.707703 0.12044745 :BAN00038: 38 0.551675 0.738273 0.10480608 :BAN00039: 39 0.626923 0.788451 0.00000000 :BAN00040: 40 0.627350 0.800264 0.00000000 :BAN00041: 41 0.791289 0.876991 0.00000000 :BAN00042: 42 0.812490 0.878151 0.00000000 :BAN00043: 43 0.856683 0.884119 0.00000000 Energy to separate low and high energystates: 0.16474 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08325 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65445 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869031 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3767 6.1100 0.0247 2.0966 4.2801 0.0000 1.2529 1.2945 1.0879 2.4747 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2720 0.0906 -0.1327 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4007 0.3174 0.4106 6.0195 0.5057 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.558484 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906533 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6879 0.0983 0.0102 0.5635 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1474 0.0178 -0.3344 0.0014 -1.4301 0.0004 -1.9298 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4134 1.6701 0.4120 0.0969 0.4997 0.0097 0.5063 :VZZ002: EFG INSIDE SPHERE 2 = -0.374165 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418873 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6648 0.1814 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3695 0.0041 0.3572 :VZZ003: EFG INSIDE SPHERE 3 = 1.298046 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446187 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2882 0.3483 0.3604 0.3461 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.111749 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.405234569 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.220092998 = 26.1196902982 sum_i Sigma_oo(i)*n(i)/2= 81.5792917556 *n/2= 81.5987133187 :EORB -0.643645371834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214066896 Ry :2S 001: 2S -59.141636192 Ry :2PP001: 2P* -50.843590159 Ry :2P 001: 2P -49.926188145 Ry :3S 001: 3S -5.806609591 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.029 0.000 0.000 -402.029 :1S 002: 1S -152.080539889 Ry :2S 002: 2S -11.709713618 Ry :2PP002: 2P* -8.115086330 Ry :2P 002: 2P -8.047770969 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507655909 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.130 0.000 0.000 -790.130 :1S 004: 1S -2844.631782685 Ry :2S 004: 2S -451.615977743 Ry :2PP004: 2P* -425.830278587 Ry :2P 004: 2P -395.464928359 Ry :3S 004: 3S -95.620894815 Ry :3PP004: 3P* -84.754931507 Ry :3P 004: 3P -78.836450859 Ry :3DD004: 3D* -59.814600380 Ry :3D 004: 3D -58.548443239 Ry :4S 004: 4S -18.327047442 Ry :4PP004: 4P* -14.330258997 Ry :4P 004: 4P -13.072522257 Ry :4DD004: 4D* -6.524182779 Ry :4D 004: 4D -6.306080209 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203495 0.000000 14883.128090 14889.331585 :RTO002: 2 12.228662 0.000000 2355.950510 2368.179172 :RTO003: 3 15.205138 0.000000 304.047036 319.252174 :RTO004: 4 321.398927 0.000000 350518.774549 350840.173476 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7187166 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8675052 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056025 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188733 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433829 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7314128 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659323 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058358 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189535 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435720 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018291 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002550 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000608 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001450 :DIS : CHARGE DISTANCE ( 0.0018291 for atom 1 spin 1) 0.0005725 :BIG check (qbig,qrms,qtot) 0.610D-03 0.655D-03 0.572D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73677 DISTAN 0.0003105 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0006548 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.495D+01 :INFO : Number of Memory Steps 8 Skipping 126 :INFO : Reduction 1.0007 Expected 0.0124 Next 0.0124 All 0.9999 :INFO : Bounds 0.540D-01 0.200D+00 0.809D+01 0.540D-01 :DIRM : MEMORY 8/8 RESCALE 4.951 RED 1.001 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.540D-01 0.124D-01 :DIRP : |BROYD|= 0.739D-05 |PRATT|= 0.312D-03 ANGLE= 110.5 DEGREES :DIRB : |BROYD|= 0.193D-04 |PRATT|= 0.152D-02 ANGLE= 82.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7314134 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659322 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058356 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189535 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435720 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553676 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.140 0.000 0.000 49.140 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.445 0.000 0.000 127.445 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.140 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.445 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.140000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.445000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE522:522. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51489E+00 :EFG001: EFG = 1.63322 *10**21 V / m**2 V20 TOT/SRF= 1.41441 -0.07404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81661 0.00000 0.00000 -0.81661 0.00000 0.00000 0.00000 -0.81661 0.00000 0.00000 -0.81661 0.00000 0.00000 0.00000 1.63322 0.00000 0.00000 1.63322 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33853E+00 :EFG002: EFG = -0.47294 *10**21 V / m**2 V20 TOT/SRF= -0.40958 -0.05039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23647 0.00000 0.00000 0.23647 0.00000 0.00000 0.00000 0.23647 0.00000 0.00000 0.23647 0.00000 0.00000 0.00000 -0.47294 0.00000 0.00000 -0.47294 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66638E+00 :EFG003: EFG = 1.22075 *10**21 V / m**2 V20 TOT/SRF= 1.05720 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61038 0.00000 0.00000 -0.61038 0.00000 0.00000 0.00000 -0.61038 0.00000 0.00000 -0.61038 0.00000 0.00000 0.00000 1.22075 0.00000 0.00000 1.22075 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10434E+00 :EFG004: EFG = 1.12418 *10**21 V / m**2 V20 TOT/SRF= 0.97357 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56209 0.00000 0.00000 -0.56209 0.00000 0.00000 0.00000 -0.56209 0.00000 0.00000 -0.56209 0.00000 0.00000 0.00000 1.12418 0.00000 0.00000 1.12418 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 451.172 0.000 0.000 451.172 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.575 0.000 0.000 917.575 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686541E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686541E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813360E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813360E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748320E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748320E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125430E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125430E-02 :DEN : DENSITY INTEGRALS = -15949.637039 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22525 -0.39702 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61743 0.22525 -0.84268 v5,v5c,v5x -1.21150 -0.39702 -0.81448 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35863 1.00387 -0.64524 v5,v5c,v5x 0.35863 1.00387 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3195788 -3.3195788 -3.3144770 -3.3144770 -3.3058890 :EIG00006: -3.3047426 -1.6913637 -1.6739247 -0.7677373 -0.6601152 :EIG00011: -0.5030489 -0.5030489 -0.4783530 -0.4680264 -0.4680264 :EIG00016: -0.3796844 -0.2204398 -0.1126926 0.2689138 0.3082696 :EIG00021: 0.3148155 0.3307424 0.3307424 0.3430547 0.3430547 :EIG00026: 0.3571622 0.4001953 0.4061232 0.4061232 0.4522863 :EIG00031: 0.4522863 0.5163999 0.5495295 0.5804353 0.5844585 :EIG00036: 0.5844585 0.6042531 0.7367566 0.7875546 0.8002643 :EIG00041: 0.8002643 0.8124903 0.8746089 0.8802731 0.8894402 :EIG00046: 0.8894402 0.8989522 0.8989522 0.9007725 0.9023866 :EIG00051: 0.9107823 0.9107823 0.9147412 0.9195692 0.9241332 :EIG00056: 0.9241332 0.9551695 0.9734747 1.0001630 1.0323855 :EIG00061: 1.0558726 1.0891152 1.1239528 1.1239528 1.1248249 :EIG00066: 1.1300127 1.1300127 1.2248853 1.2981224 1.2981224 :EIG00071: 1.3101782 1.3895446 1.4508601 1.4508601 1.4799691 :EIG00076: 1.5033530 1.5182061 1.5731495 1.6778390 1.6778390 :EIG00081: 1.7018254 1.7509749 1.7509749 1.9062580 1.9476749 :EIG00086: 1.9476749 1.9626355 1.9909539 1.9909539 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383722 0.448389 2.00000000 :BAN00029: 29 0.400219 0.452744 2.00000000 :BAN00030: 30 0.424915 0.462218 2.00000000 :BAN00031: 31 0.452286 0.477267 2.00000000 :BAN00032: 32 0.463908 0.522292 2.00000000 :BAN00033: 33 0.491163 0.549530 2.00000000 :BAN00034: 34 0.492325 0.584917 1.99869089 :BAN00035: 35 0.520468 0.584917 1.99755684 :BAN00036: 36 0.529822 0.598905 1.77849845 :BAN00037: 37 0.550245 0.707703 0.12044760 :BAN00038: 38 0.551675 0.738273 0.10480622 :BAN00039: 39 0.626923 0.788451 0.00000000 :BAN00040: 40 0.627350 0.800264 0.00000000 :BAN00041: 41 0.791289 0.876991 0.00000000 :BAN00042: 42 0.812490 0.878151 0.00000000 :BAN00043: 43 0.856683 0.884118 0.00000000 Energy to separate low and high energystates: 0.16474 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08325 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65445 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869024 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3767 6.1100 0.0247 2.0966 4.2801 0.0000 1.2529 1.2945 1.0879 2.4747 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2720 0.0906 -0.1327 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4007 0.3174 0.4106 6.0195 0.5057 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.558588 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906533 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6879 0.0983 0.0102 0.5635 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1474 0.0178 -0.3344 0.0014 -1.4301 0.0004 -1.9298 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4134 1.6701 0.4120 0.0969 0.4997 0.0097 0.5063 :VZZ002: EFG INSIDE SPHERE 2 = -0.374147 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418873 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6648 0.1814 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3695 0.0041 0.3572 :VZZ003: EFG INSIDE SPHERE 3 = 1.298049 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446187 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2882 0.3483 0.3604 0.3461 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.111746 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999975 :SUM : SUM OF EIGENVALUES = -40.405247646 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.220092998 = 26.1196902982 sum_i Sigma_oo(i)*n(i)/2= 81.5792917556 *n/2= 81.5987133187 :EORB -0.643645371834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214065644 Ry :2S 001: 2S -59.141635601 Ry :2PP001: 2P* -50.843589487 Ry :2P 001: 2P -49.926187480 Ry :3S 001: 3S -5.806609536 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.032 0.000 0.000 -402.032 :1S 002: 1S -152.080540418 Ry :2S 002: 2S -11.709713944 Ry :2PP002: 2P* -8.115086673 Ry :2P 002: 2P -8.047771311 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507656226 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.130 0.000 0.000 -790.130 :1S 004: 1S -2844.631783731 Ry :2S 004: 2S -451.615978612 Ry :2PP004: 2P* -425.830279495 Ry :2P 004: 2P -395.464929253 Ry :3S 004: 3S -95.620895361 Ry :3PP004: 3P* -84.754932069 Ry :3P 004: 3P -78.836451405 Ry :3DD004: 3D* -59.814600968 Ry :3D 004: 3D -58.548443822 Ry :4S 004: 4S -18.327047705 Ry :4PP004: 4P* -14.330259254 Ry :4P 004: 4P -13.072522503 Ry :4DD004: 4D* -6.524183008 Ry :4D 004: 4D -6.306080434 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203492 0.000000 14883.128078 14889.331571 :RTO002: 2 12.228661 0.000000 2355.950511 2368.179173 :RTO003: 3 15.205138 0.000000 304.047036 319.252174 :RTO004: 4 321.398929 0.000000 350518.774598 350840.173527 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7187130 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8674987 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056023 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188734 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433827 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98943 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7314134 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659322 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058356 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189535 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435720 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018245 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002551 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000607 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001452 :DIS : CHARGE DISTANCE ( 0.0018245 for atom 1 spin 1) 0.0005714 :BIG check (qbig,qrms,qtot) 0.608D-03 0.654D-03 0.571D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73677 DISTAN 0.0003105 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0006539 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.504D+01 :INFO : Number of Memory Steps 8 Skipping 127 :INFO : Reduction 0.9993 Expected 0.0124 Next 0.0136 All 0.9986 :INFO : Bounds 0.541D-01 0.200D+00 0.736D+01 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 5.036 RED 0.999 PRED 0.012 NEXT 0.014 :INFO : DMIXM and Projections 0.541D-01 0.136D-01 :DIRP : |BROYD|= 0.148D-03 |PRATT|= 0.318D-03 ANGLE= 109.5 DEGREES :DIRB : |BROYD|= 0.329D-03 |PRATT|= 0.152D-02 ANGLE= 85.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7314473 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659224 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058294 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189524 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435722 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553686 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.140 0.000 0.000 49.140 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.445 0.000 0.000 127.445 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.140 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.445 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.140000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.445000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE523:523. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51489E+00 :EFG001: EFG = 1.63584 *10**21 V / m**2 V20 TOT/SRF= 1.41668 -0.07402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81792 0.00000 0.00000 -0.81792 0.00000 0.00000 0.00000 -0.81792 0.00000 0.00000 -0.81792 0.00000 0.00000 0.00000 1.63584 0.00000 0.00000 1.63584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33853E+00 :EFG002: EFG = -0.47295 *10**21 V / m**2 V20 TOT/SRF= -0.40959 -0.05039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23648 0.00000 0.00000 0.23648 0.00000 0.00000 0.00000 0.23648 0.00000 0.00000 0.23648 0.00000 0.00000 0.00000 -0.47295 0.00000 0.00000 -0.47295 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66638E+00 :EFG003: EFG = 1.22068 *10**21 V / m**2 V20 TOT/SRF= 1.05714 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61034 0.00000 0.00000 -0.61034 0.00000 0.00000 0.00000 -0.61034 0.00000 0.00000 -0.61034 0.00000 0.00000 0.00000 1.22068 0.00000 0.00000 1.22068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10435E+00 :EFG004: EFG = 1.12378 *10**21 V / m**2 V20 TOT/SRF= 0.97322 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56189 0.00000 0.00000 -0.56189 0.00000 0.00000 0.00000 -0.56189 0.00000 0.00000 -0.56189 0.00000 0.00000 0.00000 1.12378 0.00000 0.00000 1.12378 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 451.141 0.000 0.000 451.141 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.553 0.000 0.000 917.553 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686401E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686401E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813490E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813490E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748365E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748365E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125441E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125441E-02 :DEN : DENSITY INTEGRALS = -15949.636878 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22526 -0.39702 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61743 0.22526 -0.84268 v5,v5c,v5x -1.21150 -0.39702 -0.81448 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35864 1.00388 -0.64524 v5,v5c,v5x 0.35864 1.00388 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3195825 -3.3195825 -3.3144807 -3.3144807 -3.3058950 :EIG00006: -3.3047486 -1.6913606 -1.6739217 -0.7677339 -0.6601116 :EIG00011: -0.5030458 -0.5030458 -0.4783499 -0.4680234 -0.4680234 :EIG00016: -0.3796817 -0.2204409 -0.1126948 0.2689149 0.3082675 :EIG00021: 0.3148188 0.3307454 0.3307454 0.3430513 0.3430513 :EIG00026: 0.3571629 0.4001926 0.4061209 0.4061209 0.4522895 :EIG00031: 0.4522895 0.5163950 0.5495265 0.5804316 0.5844548 :EIG00036: 0.5844548 0.6042497 0.7367569 0.7875543 0.8002611 :EIG00041: 0.8002611 0.8124910 0.8746079 0.8802763 0.8894428 :EIG00046: 0.8894428 0.8989548 0.8989548 0.9007751 0.9023885 :EIG00051: 0.9107850 0.9107850 0.9147423 0.9195718 0.9241359 :EIG00056: 0.9241359 0.9551719 0.9734762 1.0001650 1.0323862 :EIG00061: 1.0558752 1.0891152 1.1239534 1.1239534 1.1248255 :EIG00066: 1.1300144 1.1300144 1.2248867 1.2981230 1.2981230 :EIG00071: 1.3101788 1.3895454 1.4508607 1.4508607 1.4799675 :EIG00076: 1.5033515 1.5182053 1.5731517 1.6778394 1.6778394 :EIG00081: 1.7018257 1.7509763 1.7509763 1.9062573 1.9476752 :EIG00086: 1.9476752 1.9626365 1.9909545 1.9909545 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383721 0.448388 2.00000000 :BAN00029: 29 0.400216 0.452747 2.00000000 :BAN00030: 30 0.424917 0.462214 2.00000000 :BAN00031: 31 0.452289 0.477264 2.00000000 :BAN00032: 32 0.463904 0.522287 2.00000000 :BAN00033: 33 0.491161 0.549526 2.00000000 :BAN00034: 34 0.492321 0.584913 1.99869111 :BAN00035: 35 0.520464 0.584913 1.99755736 :BAN00036: 36 0.529818 0.598901 1.77850818 :BAN00037: 37 0.550243 0.707701 0.12044284 :BAN00038: 38 0.551672 0.738273 0.10480050 :BAN00039: 39 0.626919 0.788449 0.00000000 :BAN00040: 40 0.627346 0.800261 0.00000000 :BAN00041: 41 0.791287 0.876993 0.00000000 :BAN00042: 42 0.812491 0.878154 0.00000000 :BAN00043: 43 0.856684 0.884120 0.00000000 Energy to separate low and high energystates: 0.16474 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08324 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65444 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869056 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3767 6.1101 0.0247 2.0966 4.2801 0.0000 1.2529 1.2945 1.0879 2.4748 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2720 0.0906 -0.1327 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4007 0.3174 0.4106 6.0195 0.5057 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.557800 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906534 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6879 0.0983 0.0102 0.5635 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1474 0.0178 -0.3344 0.0014 -1.4301 0.0004 -1.9298 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4134 1.6701 0.4120 0.0969 0.4997 0.0097 0.5063 :VZZ002: EFG INSIDE SPHERE 2 = -0.374154 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418870 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6648 0.1814 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3695 0.0041 0.3572 :VZZ003: EFG INSIDE SPHERE 3 = 1.298061 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446181 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5544 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3562 0.2882 0.3483 0.3604 0.3461 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.111703 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.405270434 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.220092998 = 26.1196902982 sum_i Sigma_oo(i)*n(i)/2= 81.5792917556 *n/2= 81.5987133187 :EORB -0.643645371834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214055699 Ry :2S 001: 2S -59.141633449 Ry :2PP001: 2P* -50.843586367 Ry :2P 001: 2P -49.926184446 Ry :3S 001: 3S -5.806614116 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.010 0.000 0.000 -402.010 :1S 002: 1S -152.080550564 Ry :2S 002: 2S -11.709720785 Ry :2PP002: 2P* -8.115093779 Ry :2P 002: 2P -8.047778403 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507653219 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.126 0.000 0.000 -790.126 :1S 004: 1S -2844.631789714 Ry :2S 004: 2S -451.615982825 Ry :2PP004: 2P* -425.830284100 Ry :2P 004: 2P -395.464933720 Ry :3S 004: 3S -95.620896275 Ry :3PP004: 3P* -84.754933141 Ry :3P 004: 3P -78.836452320 Ry :3DD004: 3D* -59.814602317 Ry :3D 004: 3D -58.548445113 Ry :4S 004: 4S -18.327045834 Ry :4PP004: 4P* -14.330257324 Ry :4P 004: 4P -13.072520466 Ry :4DD004: 4D* -6.524180819 Ry :4D 004: 4D -6.306078214 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203510 0.000000 14883.128137 14889.331646 :RTO002: 2 12.228687 0.000000 2355.950518 2368.179205 :RTO003: 3 15.205139 0.000000 304.047037 319.252176 :RTO004: 4 321.398909 0.000000 350518.775220 350840.174129 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7186814 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8675304 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056037 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188700 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433772 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7314473 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659224 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058294 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189524 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435722 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018414 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002505 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000622 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001495 :DIS : CHARGE DISTANCE ( 0.0018414 for atom 1 spin 1) 0.0005759 :BIG check (qbig,qrms,qtot) 0.614D-03 0.660D-03 0.576D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73688 DISTAN 0.0003141 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0006576 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.498D+01 :INFO : Number of Memory Steps 8 Skipping 128 :INFO : Reduction 1.0086 Expected 0.0136 Next 0.1211 All 1.0060 :INFO : Bounds 0.538D-01 0.200D+00 0.826D+00 0.538D-01 :DIRM : MEMORY 8/8 RESCALE 4.979 RED 1.009 PRED 0.014 NEXT 0.121 :INFO : DMIXM and Projections 0.538D-01 0.121D+00 :DIRP : |BROYD|= 0.207D-02 |PRATT|= 0.316D-03 ANGLE= 94.2 DEGREES :DIRB : |BROYD|= 0.320D-02 |PRATT|= 0.152D-02 ANGLE= 76.2 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7318231 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657819 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057911 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189406 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435749 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553682 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.131 0.000 0.000 49.131 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.427 0.000 0.000 127.427 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.131 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.427 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.131000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.427000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE524:524. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51488E+00 :EFG001: EFG = 1.65829 *10**21 V / m**2 V20 TOT/SRF= 1.43612 -0.07399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82915 0.00000 0.00000 -0.82915 0.00000 0.00000 0.00000 -0.82915 0.00000 0.00000 -0.82915 0.00000 0.00000 0.00000 1.65829 0.00000 0.00000 1.65829 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33851E+00 :EFG002: EFG = -0.46776 *10**21 V / m**2 V20 TOT/SRF= -0.40509 -0.05032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23388 0.00000 0.00000 0.23388 0.00000 0.00000 0.00000 0.23388 0.00000 0.00000 0.23388 0.00000 0.00000 0.00000 -0.46776 0.00000 0.00000 -0.46776 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66643E+00 :EFG003: EFG = 1.22105 *10**21 V / m**2 V20 TOT/SRF= 1.05746 -0.05366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61052 0.00000 0.00000 -0.61052 0.00000 0.00000 0.00000 -0.61052 0.00000 0.00000 -0.61052 0.00000 0.00000 0.00000 1.22105 0.00000 0.00000 1.22105 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10439E+00 :EFG004: EFG = 1.12294 *10**21 V / m**2 V20 TOT/SRF= 0.97250 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56147 0.00000 0.00000 -0.56147 0.00000 0.00000 0.00000 -0.56147 0.00000 0.00000 -0.56147 0.00000 0.00000 0.00000 1.12294 0.00000 0.00000 1.12294 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.264 0.000 0.000 450.264 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.696 0.000 0.000 917.696 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684776E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684776E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816214E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816214E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748808E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748808E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125525E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125525E-02 :DEN : DENSITY INTEGRALS = -15949.640905 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22529 -0.39707 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61740 0.22529 -0.84269 v5,v5c,v5x -1.21157 -0.39707 -0.81450 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35867 1.00392 -0.64525 v5,v5c,v5x 0.35867 1.00392 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3196360 -3.3196360 -3.3145344 -3.3145344 -3.3059377 :EIG00006: -3.3047913 -1.6913125 -1.6738738 -0.7676871 -0.6600621 :EIG00011: -0.5029982 -0.5029982 -0.4783078 -0.4679760 -0.4679760 :EIG00016: -0.3796435 -0.2204483 -0.1127101 0.2689270 0.3082456 :EIG00021: 0.3148646 0.3307870 0.3307870 0.3430255 0.3430255 :EIG00026: 0.3571684 0.4001471 0.4061053 0.4061053 0.4523340 :EIG00031: 0.4523340 0.5163605 0.5494764 0.5804021 0.5844193 :EIG00036: 0.5844193 0.6041968 0.7367612 0.7875681 0.8002392 :EIG00041: 0.8002392 0.8125200 0.8745888 0.8803304 0.8894949 :EIG00046: 0.8894949 0.8990018 0.8990018 0.9008249 0.9024252 :EIG00051: 0.9108343 0.9108343 0.9147616 0.9196163 0.9241890 :EIG00056: 0.9241890 0.9552102 0.9735131 1.0001967 1.0324147 :EIG00061: 1.0559162 1.0891286 1.1239642 1.1239642 1.1248360 :EIG00066: 1.1300424 1.1300424 1.2249045 1.2981384 1.2981384 :EIG00071: 1.3102026 1.3895575 1.4508718 1.4508718 1.4799566 :EIG00076: 1.5033496 1.5181929 1.5731773 1.6778465 1.6778465 :EIG00081: 1.7018287 1.7509995 1.7509995 1.9062611 1.9476848 :EIG00086: 1.9476848 1.9626520 1.9909686 1.9909686 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383699 0.448380 2.00000000 :BAN00029: 29 0.400171 0.452788 2.00000000 :BAN00030: 30 0.424946 0.462181 2.00000000 :BAN00031: 31 0.452334 0.477221 2.00000000 :BAN00032: 32 0.463870 0.522252 2.00000000 :BAN00033: 33 0.491132 0.549476 2.00000000 :BAN00034: 34 0.492283 0.584880 1.99869870 :BAN00035: 35 0.520421 0.584880 1.99757397 :BAN00036: 36 0.529781 0.598875 1.77853315 :BAN00037: 37 0.550215 0.707681 0.12042096 :BAN00038: 38 0.551642 0.738273 0.10477323 :BAN00039: 39 0.626875 0.788438 0.00000000 :BAN00040: 40 0.627302 0.800239 0.00000000 :BAN00041: 41 0.791268 0.877045 0.00000000 :BAN00042: 42 0.812520 0.878206 0.00000000 :BAN00043: 43 0.856718 0.884161 0.00000000 Energy to separate low and high energystates: 0.16472 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08322 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65441 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869378 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3767 6.1104 0.0247 2.0966 4.2801 0.0000 1.2529 1.2946 1.0880 2.4749 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1872 6.0593 -3.2720 0.0906 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4007 0.3174 0.4106 6.0198 0.5057 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.559312 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906508 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6879 0.0983 0.0102 0.5635 1.1243 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1474 0.0178 -0.3344 0.0014 -1.4301 0.0004 -1.9297 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4134 1.6700 0.4120 0.0969 0.4996 0.0097 0.5062 :VZZ002: EFG INSIDE SPHERE 2 = -0.375004 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418825 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6648 0.1814 -0.5471 0.0310 -0.6226 0.0092 -0.6562 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3115 0.3253 0.0161 0.3696 0.0041 0.3572 :VZZ003: EFG INSIDE SPHERE 3 = 1.298137 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446108 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6650 4.7156 -0.4828 0.0204 -0.5300 0.0062 -0.5544 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3562 0.2882 0.3483 0.3604 0.3461 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.111425 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.405187046 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.220092998 = 26.1196902982 sum_i Sigma_oo(i)*n(i)/2= 81.5792917556 *n/2= 81.5987133187 :EORB -0.643645371834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.214026998 Ry :2S 001: 2S -59.141635877 Ry :2PP001: 2P* -50.843584557 Ry :2P 001: 2P -49.926183010 Ry :3S 001: 3S -5.806664352 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.146 0.000 0.000 -401.146 :1S 002: 1S -152.080602267 Ry :2S 002: 2S -11.709757870 Ry :2PP002: 2P* -8.115131939 Ry :2P 002: 2P -8.047816505 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507595468 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.421 0.000 0.000 -790.421 :1S 004: 1S -2844.631749554 Ry :2S 004: 2S -451.615939760 Ry :2PP004: 2P* -425.830241786 Ry :2P 004: 2P -395.464891152 Ry :3S 004: 3S -95.620846673 Ry :3PP004: 3P* -84.754883836 Ry :3P 004: 3P -78.836402740 Ry :3DD004: 3D* -59.814553575 Ry :3D 004: 3D -58.548396268 Ry :4S 004: 4S -18.326992719 Ry :4PP004: 4P* -14.330204216 Ry :4P 004: 4P -13.072467300 Ry :4DD004: 4D* -6.524127803 Ry :4D 004: 4D -6.306025201 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203708 0.000000 14883.129904 14889.333612 :RTO002: 2 12.228846 0.000000 2355.950438 2368.179284 :RTO003: 3 15.205119 0.000000 304.047022 319.252142 :RTO004: 4 321.398135 0.000000 350518.778271 350840.176406 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183263 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8678523 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055774 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188254 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433039 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7318231 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657819 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057911 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189406 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435749 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020449 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002480 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000893 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002043 :DIS : CHARGE DISTANCE ( 0.0020449 for atom 1 spin 1) 0.0006466 :BIG check (qbig,qrms,qtot) 0.682D-03 0.733D-03 0.647D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73828 DISTAN 0.0003461 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0006867 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.505D+01 :INFO : Number of Memory Steps 8 Skipping 129 :INFO : Reduction 1.0735 Expected 0.1211 Next 0.1912 All 1.0469 :INFO : Bounds 0.514D-01 0.200D+00 0.523D+00 0.514D-01 :DIRM : MEMORY 8/8 RESCALE 5.048 RED 1.073 PRED 0.121 NEXT 0.191 :INFO : DMIXM and Projections 0.514D-01 0.191D+00 :DIRP : |BROYD|= 0.217D-02 |PRATT|= 0.337D-03 ANGLE= 97.1 DEGREES :DIRB : |BROYD|= 0.376D-02 |PRATT|= 0.152D-02 ANGLE= 103.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7317559 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8658669 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057371 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189408 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435771 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553763 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.118 0.000 0.000 49.118 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.275 0.000 0.000 127.275 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.118 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.275 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.118000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.275000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE525:525. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51486E+00 :EFG001: EFG = 1.67029 *10**21 V / m**2 V20 TOT/SRF= 1.44651 -0.07380 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83515 0.00000 0.00000 -0.83515 0.00000 0.00000 0.00000 -0.83515 0.00000 0.00000 -0.83515 0.00000 0.00000 0.00000 1.67029 0.00000 0.00000 1.67029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33848E+00 :EFG002: EFG = -0.47610 *10**21 V / m**2 V20 TOT/SRF= -0.41231 -0.05057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23805 0.00000 0.00000 0.23805 0.00000 0.00000 0.00000 0.23805 0.00000 0.00000 0.23805 0.00000 0.00000 0.00000 -0.47610 0.00000 0.00000 -0.47610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66645E+00 :EFG003: EFG = 1.21929 *10**21 V / m**2 V20 TOT/SRF= 1.05594 -0.05364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60965 0.00000 0.00000 -0.60965 0.00000 0.00000 0.00000 -0.60965 0.00000 0.00000 -0.60965 0.00000 0.00000 0.00000 1.21929 0.00000 0.00000 1.21929 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10438E+00 :EFG004: EFG = 1.11830 *10**21 V / m**2 V20 TOT/SRF= 0.96848 0.00524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55915 0.00000 0.00000 -0.55915 0.00000 0.00000 0.00000 -0.55915 0.00000 0.00000 -0.55915 0.00000 0.00000 0.00000 1.11830 0.00000 0.00000 1.11830 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 451.633 0.000 0.000 451.633 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.121 0.000 0.000 916.121 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686094E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686094E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815337E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815337E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748968E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748968E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125623E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125623E-02 :DEN : DENSITY INTEGRALS = -15949.634605 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22532 -0.39704 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61737 0.22532 -0.84269 v5,v5c,v5x -1.21153 -0.39704 -0.81449 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35865 1.00391 -0.64526 v5,v5c,v5x 0.35865 1.00391 -0.64526 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3195985 -3.3195985 -3.3144967 -3.3144967 -3.3059694 :EIG00006: -3.3048230 -1.6913253 -1.6738875 -0.7676937 -0.6600685 :EIG00011: -0.5030107 -0.5030107 -0.4783142 -0.4679904 -0.4679904 :EIG00016: -0.3796528 -0.2204786 -0.1127448 0.2689280 0.3082351 :EIG00021: 0.3148571 0.3307776 0.3307776 0.3429975 0.3429975 :EIG00026: 0.3571708 0.4001725 0.4060751 0.4060751 0.4523265 :EIG00031: 0.4523265 0.5163261 0.5495126 0.5803834 0.5844073 :EIG00036: 0.5844073 0.6042345 0.7367554 0.7875413 0.8002162 :EIG00041: 0.8002162 0.8124891 0.8745982 0.8803114 0.8894693 :EIG00046: 0.8894693 0.8989789 0.8989789 0.9007987 0.9024062 :EIG00051: 0.9108116 0.9108116 0.9147420 0.9195996 0.9241615 :EIG00056: 0.9241615 0.9551992 0.9734856 1.0001868 1.0323814 :EIG00061: 1.0559054 1.0891040 1.1239528 1.1239528 1.1248299 :EIG00066: 1.1300246 1.1300246 1.2248979 1.2981222 1.2981222 :EIG00071: 1.3101727 1.3895437 1.4508603 1.4508603 1.4799341 :EIG00076: 1.5033101 1.5181910 1.5731770 1.6778362 1.6778362 :EIG00081: 1.7018083 1.7509889 1.7509889 1.9062385 1.9476736 :EIG00086: 1.9476736 1.9626373 1.9909469 1.9909469 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383699 0.448371 2.00000000 :BAN00029: 29 0.400196 0.452781 2.00000000 :BAN00030: 30 0.424938 0.462170 2.00000000 :BAN00031: 31 0.452326 0.477231 2.00000000 :BAN00032: 32 0.463860 0.522218 2.00000000 :BAN00033: 33 0.491128 0.549513 2.00000000 :BAN00034: 34 0.492282 0.584867 1.99869430 :BAN00035: 35 0.520426 0.584867 1.99756667 :BAN00036: 36 0.529774 0.598858 1.77864643 :BAN00037: 37 0.550221 0.707672 0.12037354 :BAN00038: 38 0.551644 0.738269 0.10471905 :BAN00039: 39 0.626888 0.788414 0.00000000 :BAN00040: 40 0.627315 0.800216 0.00000000 :BAN00041: 41 0.791246 0.877025 0.00000000 :BAN00042: 42 0.812489 0.878184 0.00000000 :BAN00043: 43 0.856691 0.884136 0.00000000 Energy to separate low and high energystates: 0.16469 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08320 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65440 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869202 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3767 6.1102 0.0247 2.0966 4.2801 0.0000 1.2531 1.2944 1.0878 2.4750 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1872 6.0593 -3.2720 0.0906 -0.1327 0.0051 -0.1676 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4007 0.3174 0.4106 6.0196 0.5056 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.541146 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906624 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6879 0.0983 0.0102 0.5635 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1474 0.0178 -0.3344 0.0014 -1.4299 0.0004 -1.9298 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4134 1.6701 0.4120 0.0969 0.4996 0.0097 0.5062 :VZZ002: EFG INSIDE SPHERE 2 = -0.373675 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418843 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6648 0.1814 -0.5471 0.0310 -0.6226 0.0092 -0.6562 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3115 0.3253 0.0161 0.3696 0.0041 0.3572 :VZZ003: EFG INSIDE SPHERE 3 = 1.298315 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446114 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6650 4.7156 -0.4828 0.0204 -0.5300 0.0062 -0.5544 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3562 0.2882 0.3483 0.3604 0.3461 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.111393 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.405697381 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.220092998 = 26.1196902982 sum_i Sigma_oo(i)*n(i)/2= 81.5792917556 *n/2= 81.5987133187 :EORB -0.643645371834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213811443 Ry :2S 001: 2S -59.141534238 Ry :2PP001: 2P* -50.843468895 Ry :2P 001: 2P -49.926068595 Ry :3S 001: 3S -5.806648652 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.526 0.000 0.000 -402.526 :1S 002: 1S -152.080726090 Ry :2S 002: 2S -11.709846421 Ry :2PP002: 2P* -8.115223459 Ry :2P 002: 2P -8.047907871 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507642354 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.039 0.000 0.000 -789.039 :1S 004: 1S -2844.631880662 Ry :2S 004: 2S -451.616050120 Ry :2PP004: 2P* -425.830356574 Ry :2P 004: 2P -395.465004372 Ry :3S 004: 3S -95.620919970 Ry :3PP004: 3P* -84.754958961 Ry :3P 004: 3P -78.836476026 Ry :3DD004: 3D* -59.814631787 Ry :3D 004: 3D -58.548473819 Ry :4S 004: 4S -18.327031115 Ry :4PP004: 4P* -14.330241759 Ry :4P 004: 4P -13.072503400 Ry :4DD004: 4D* -6.524161523 Ry :4D 004: 4D -6.306058466 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203757 0.000000 14883.126386 14889.330143 :RTO002: 2 12.229112 0.000000 2355.950851 2368.179963 :RTO003: 3 15.205214 0.000000 304.047075 319.252289 :RTO004: 4 321.398879 0.000000 350518.783331 350840.182210 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183995 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8676763 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056930 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188427 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433105 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7317559 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8658669 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057371 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189408 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435771 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018443 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001685 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000844 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002196 :DIS : CHARGE DISTANCE ( 0.0018443 for atom 1 spin 1) 0.0005792 :BIG check (qbig,qrms,qtot) 0.615D-03 0.660D-03 0.579D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73755 DISTAN 0.0003925 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0006811 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.478D+01 :INFO : Number of Memory Steps 8 Skipping 130 :INFO : Reduction 1.0653 Expected 0.1912 Next 0.8134 All 0.9985 :INFO : Bounds 0.515D-01 0.200D+00 0.123D+00 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 4.777 RED 1.065 PRED 0.191 NEXT 0.813 :INFO : DMIXM and Projections 0.515D-01 0.813D+00 :DIRP : |BROYD|= 0.267D-02 |PRATT|= 0.362D-03 ANGLE= 34.8 DEGREES :DIRB : |BROYD|= 0.759D-02 |PRATT|= 0.151D-02 ANGLE= 68.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7311572 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660131 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058992 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189458 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435632 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553727 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.107 0.000 0.000 49.107 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.082 0.000 0.000 127.082 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.107 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.082 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.107000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.082000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE526:526. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51498E+00 :EFG001: EFG = 1.61211 *10**21 V / m**2 V20 TOT/SRF= 1.39613 -0.07413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80606 0.00000 0.00000 -0.80606 0.00000 0.00000 0.00000 -0.80606 0.00000 0.00000 -0.80606 0.00000 0.00000 0.00000 1.61211 0.00000 0.00000 1.61211 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46918 *10**21 V / m**2 V20 TOT/SRF= -0.40632 -0.05021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23459 0.00000 0.00000 0.23459 0.00000 0.00000 0.00000 0.23459 0.00000 0.00000 0.23459 0.00000 0.00000 0.00000 -0.46918 0.00000 0.00000 -0.46918 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66628E+00 :EFG003: EFG = 1.22184 *10**21 V / m**2 V20 TOT/SRF= 1.05815 -0.05373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61092 0.00000 0.00000 -0.61092 0.00000 0.00000 0.00000 -0.61092 0.00000 0.00000 -0.61092 0.00000 0.00000 0.00000 1.22184 0.00000 0.00000 1.22184 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10428E+00 :EFG004: EFG = 1.12680 *10**21 V / m**2 V20 TOT/SRF= 0.97584 0.00524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56340 0.00000 0.00000 -0.56340 0.00000 0.00000 0.00000 -0.56340 0.00000 0.00000 -0.56340 0.00000 0.00000 0.00000 1.12680 0.00000 0.00000 1.12680 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.882 0.000 0.000 449.882 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.273 0.000 0.000 920.273 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686188E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686188E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812359E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812359E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747927E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747927E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125302E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125302E-02 :DEN : DENSITY INTEGRALS = -15949.645812 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22514 -0.39690 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61753 0.22514 -0.84268 v5,v5c,v5x -1.21138 -0.39690 -0.81447 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35863 1.00386 -0.64523 v5,v5c,v5x 0.35863 1.00386 -0.64523 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3193977 -3.3193977 -3.3142955 -3.3142955 -3.3056580 :EIG00006: -3.3045114 -1.6914210 -1.6739799 -0.7678137 -0.6602042 :EIG00011: -0.5031087 -0.5031087 -0.4784049 -0.4680827 -0.4680827 :EIG00016: -0.3797316 -0.2203631 -0.1126091 0.2689118 0.3083490 :EIG00021: 0.3147368 0.3306797 0.3306797 0.3431854 0.3431854 :EIG00026: 0.3571804 0.4003462 0.4062262 0.4062262 0.4522150 :EIG00031: 0.4522150 0.5165770 0.5496917 0.5805608 0.5846181 :EIG00036: 0.5846181 0.6044223 0.7367632 0.7875879 0.8003752 :EIG00041: 0.8003752 0.8124811 0.8747188 0.8802117 0.8893893 :EIG00046: 0.8893893 0.8989097 0.8989097 0.9007278 0.9023525 :EIG00051: 0.9107371 0.9107371 0.9147611 0.9195192 0.9240848 :EIG00056: 0.9240848 0.9551206 0.9734616 1.0001240 1.0323820 :EIG00061: 1.0558184 1.0891409 1.1239612 1.1239612 1.1248065 :EIG00066: 1.1300019 1.1300019 1.2248822 1.2981227 1.2981227 :EIG00071: 1.3101780 1.3895617 1.4508705 1.4508705 1.4800584 :EIG00076: 1.5034182 1.5182390 1.5731158 1.6778701 1.6778701 :EIG00081: 1.7018837 1.7509549 1.7509549 1.9062885 1.9476795 :EIG00086: 1.9476795 1.9626464 1.9909811 1.9909811 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383707 0.448478 2.00000000 :BAN00029: 29 0.400370 0.452679 2.00000000 :BAN00030: 30 0.424882 0.462367 2.00000000 :BAN00031: 31 0.452215 0.477426 2.00000000 :BAN00032: 32 0.464059 0.522472 2.00000000 :BAN00033: 33 0.491267 0.549692 2.00000000 :BAN00034: 34 0.492488 0.585072 1.99864163 :BAN00035: 35 0.520637 0.585072 1.99744292 :BAN00036: 36 0.529973 0.599011 1.77847467 :BAN00037: 37 0.550351 0.707792 0.12051912 :BAN00038: 38 0.551793 0.738291 0.10492167 :BAN00039: 39 0.627093 0.788533 0.00000000 :BAN00040: 40 0.627520 0.800375 0.00000000 :BAN00041: 41 0.791391 0.876935 0.00000000 :BAN00042: 42 0.812481 0.878100 0.00000000 :BAN00043: 43 0.856671 0.884092 0.00000000 Energy to separate low and high energystates: 0.16484 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08337 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65459 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867985 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3767 6.1090 0.0247 2.0966 4.2801 0.0000 1.2526 1.2945 1.0879 2.4740 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2718 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4007 0.3174 0.4107 6.0185 0.5058 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.577836 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906681 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0983 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4303 0.0004 -1.9300 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4135 1.6702 0.4121 0.0969 0.4998 0.0097 0.5064 :VZZ002: EFG INSIDE SPHERE 2 = -0.376209 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419005 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1815 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3116 0.3253 0.0161 0.3696 0.0041 0.3572 :VZZ003: EFG INSIDE SPHERE 3 = 1.297590 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446337 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3483 0.3605 0.3462 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.110415 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.401510974 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.220092998 = 26.1196902982 sum_i Sigma_oo(i)*n(i)/2= 81.5792917556 *n/2= 81.5987133187 :EORB -0.643645371834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213928563 Ry :2S 001: 2S -59.141433273 Ry :2PP001: 2P* -50.843394200 Ry :2P 001: 2P -49.925991586 Ry :3S 001: 3S -5.806407360 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.920 0.000 0.000 -400.920 :1S 002: 1S -152.080370812 Ry :2S 002: 2S -11.709582374 Ry :2PP002: 2P* -8.114952001 Ry :2P 002: 2P -8.047636802 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507724748 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.369 0.000 0.000 -792.369 :1S 004: 1S -2844.631758815 Ry :2S 004: 2S -451.615968144 Ry :2PP004: 2P* -425.830265882 Ry :2P 004: 2P -395.464916749 Ry :3S 004: 3S -95.620911688 Ry :3PP004: 3P* -84.754947079 Ry :3P 004: 3P -78.836467742 Ry :3DD004: 3D* -59.814613718 Ry :3D 004: 3D -58.548457048 Ry :4S 004: 4S -18.327089167 Ry :4PP004: 4P* -14.330301317 Ry :4P 004: 4P -13.072565594 Ry :4DD004: 4D* -6.524227695 Ry :4D 004: 4D -6.306125435 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203133 0.000000 14883.127966 14889.331099 :RTO002: 2 12.228319 0.000000 2355.950195 2368.178514 :RTO003: 3 15.205154 0.000000 304.047006 319.252160 :RTO004: 4 321.399370 0.000000 350518.769723 350840.169093 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7199488 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664597 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057507 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190049 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435325 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7311572 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660131 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058992 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189458 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435632 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011299 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001461 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000476 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000489 :DIS : CHARGE DISTANCE ( 0.0011299 for atom 1 spin 1) 0.0003431 :BIG check (qbig,qrms,qtot) 0.377D-03 0.404D-03 0.343D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73665 DISTAN 0.0002623 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0004876 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 131 :INFO : Reduction 0.6925 Expected 0.8134 Next 0.7216 All 0.7134 :INFO : Bounds 0.721D-01 0.200D+00 0.139D+00 0.721D-01 :DIRM : MEMORY 8/8 RESCALE 4.743 RED 0.693 PRED 0.813 NEXT 0.722 :INFO : DMIXM and Projections 0.721D-01 0.722D+00 :DIRP : |BROYD|= 0.539D-02 |PRATT|= 0.337D-03 ANGLE= 79.3 DEGREES :DIRB : |BROYD|= 0.851D-02 |PRATT|= 0.151D-02 ANGLE= 48.6 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7316604 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657708 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059198 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189213 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435579 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553459 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.962 0.000 0.000 48.962 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.904 0.000 0.000 127.904 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.962 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.904 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.962000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.904000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE527:527. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51501E+00 :EFG001: EFG = 1.61633 *10**21 V / m**2 V20 TOT/SRF= 1.39979 -0.07439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80817 0.00000 0.00000 -0.80817 0.00000 0.00000 0.00000 -0.80817 0.00000 0.00000 -0.80817 0.00000 0.00000 0.00000 1.61633 0.00000 0.00000 1.61633 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.44960 *10**21 V / m**2 V20 TOT/SRF= -0.38936 -0.04972 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22480 0.00000 0.00000 0.22480 0.00000 0.00000 0.00000 0.22480 0.00000 0.00000 0.22480 0.00000 0.00000 0.00000 -0.44960 0.00000 0.00000 -0.44960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66631E+00 :EFG003: EFG = 1.22471 *10**21 V / m**2 V20 TOT/SRF= 1.06063 -0.05374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61235 0.00000 0.00000 -0.61235 0.00000 0.00000 0.00000 -0.61235 0.00000 0.00000 -0.61235 0.00000 0.00000 0.00000 1.22471 0.00000 0.00000 1.22471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10433E+00 :EFG004: EFG = 1.12987 *10**21 V / m**2 V20 TOT/SRF= 0.97849 0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56493 0.00000 0.00000 -0.56493 0.00000 0.00000 0.00000 -0.56493 0.00000 0.00000 -0.56493 0.00000 0.00000 0.00000 1.12987 0.00000 0.00000 1.12987 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.510 0.000 0.000 446.510 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 923.256 0.000 0.000 923.256 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681344E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681344E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817029E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817029E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748393E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748393E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125334E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125334E-02 :DEN : DENSITY INTEGRALS = -15949.670809 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22513 -0.39698 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22513 -0.84269 v5,v5c,v5x -1.21149 -0.39698 -0.81452 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35869 1.00393 -0.64524 v5,v5c,v5x 0.35869 1.00393 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3193468 -3.3193468 -3.3142442 -3.3142442 -3.3054361 :EIG00006: -3.3042893 -1.6913543 -1.6739121 -0.7677633 -0.6601544 :EIG00011: -0.5030434 -0.5030434 -0.4783529 -0.4680145 -0.4680145 :EIG00016: -0.3796809 -0.2203154 -0.1125633 0.2689372 0.3083840 :EIG00021: 0.3147863 0.3307314 0.3307314 0.3432750 0.3432750 :EIG00026: 0.3572071 0.4003617 0.4062988 0.4062988 0.4522698 :EIG00031: 0.4522698 0.5167298 0.5497119 0.5806594 0.5847179 :EIG00036: 0.5847179 0.6044472 0.7367820 0.7876784 0.8004611 :EIG00041: 0.8004611 0.8125597 0.8747646 0.8802926 0.8894780 :EIG00046: 0.8894780 0.8989901 0.8989901 0.9008158 0.9024164 :EIG00051: 0.9108205 0.9108205 0.9148244 0.9195872 0.9241798 :EIG00056: 0.9241798 0.9551749 0.9735513 1.0001710 1.0324671 :EIG00061: 1.0558739 1.0892090 1.1239927 1.1239927 1.1248243 :EIG00066: 1.1300603 1.1300603 1.2249268 1.2981682 1.2981682 :EIG00071: 1.3102550 1.3896038 1.4509030 1.4509030 1.4801204 :EIG00076: 1.5034808 1.5182384 1.5731432 1.6779160 1.6779160 :EIG00081: 1.7019345 1.7509989 1.7509989 1.9063400 1.9477132 :EIG00086: 1.9477132 1.9626936 1.9910423 1.9910423 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383764 0.448536 2.00000000 :BAN00029: 29 0.400385 0.452727 2.00000000 :BAN00030: 30 0.424938 0.462465 2.00000000 :BAN00031: 31 0.452270 0.477484 2.00000000 :BAN00032: 32 0.464152 0.522627 2.00000000 :BAN00033: 33 0.491322 0.549712 2.00000000 :BAN00034: 34 0.492575 0.585171 1.99862451 :BAN00035: 35 0.520715 0.585171 1.99739921 :BAN00036: 36 0.530062 0.599092 1.77820829 :BAN00037: 37 0.550384 0.707850 0.12066283 :BAN00038: 38 0.551842 0.738313 0.10510517 :BAN00039: 39 0.627164 0.788617 0.00000000 :BAN00040: 40 0.627592 0.800461 0.00000000 :BAN00041: 41 0.791475 0.877018 0.00000000 :BAN00042: 42 0.812560 0.878182 0.00000000 :BAN00043: 43 0.856759 0.884179 0.00000000 Energy to separate low and high energystates: 0.16489 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08346 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65473 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869607 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3768 6.1106 0.0247 2.0967 4.2801 0.0000 1.2476 1.2965 1.0889 2.4776 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2717 0.0905 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3175 0.4108 6.0201 0.5059 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.751481 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906424 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6879 0.0982 0.0102 0.5635 1.1244 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1472 0.0178 -0.3345 0.0014 -1.4306 0.0004 -1.9298 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4135 1.6701 0.4121 0.0968 0.4999 0.0098 0.5063 :VZZ002: EFG INSIDE SPHERE 2 = -0.373829 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418916 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1815 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3253 0.0161 0.3700 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.300063 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446178 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6651 4.7156 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3562 0.2883 0.3484 0.3604 0.3465 0.1565 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.132517 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.395208690 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1782601197 = 26.1141251738 sum_i Sigma_oo(i)*n(i)/2= 81.5445775748 *n/2= 81.5752080217 :EORB -0.646339476832 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213695294 Ry :2S 001: 2S -59.141181113 Ry :2PP001: 2P* -50.843141438 Ry :2P 001: 2P -49.925738909 Ry :3S 001: 3S -5.806292239 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.571 0.000 0.000 -397.571 :1S 002: 1S -152.080259654 Ry :2S 002: 2S -11.709500452 Ry :2PP002: 2P* -8.114867399 Ry :2P 002: 2P -8.047552335 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507615024 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 795.236 0.000 0.000 -795.236 :1S 004: 1S -2844.631564015 Ry :2S 004: 2S -451.615792896 Ry :2PP004: 2P* -425.830086665 Ry :2P 004: 2P -395.464738955 Ry :3S 004: 3S -95.620769525 Ry :3PP004: 3P* -84.754803239 Ry :3P 004: 3P -78.836325637 Ry :3DD004: 3D* -59.814467138 Ry :3D 004: 3D -58.548311082 Ry :4S 004: 4S -18.326983350 Ry :4PP004: 4P* -14.330196573 Ry :4P 004: 4P -13.072462525 Ry :4DD004: 4D* -6.524127802 Ry :4D 004: 4D -6.306026102 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201938 0.000000 14883.131272 14889.333210 :RTO002: 2 12.227335 0.000000 2355.949521 2368.176856 :RTO003: 3 15.205006 0.000000 304.046922 319.251928 :RTO004: 4 321.396005 0.000000 350518.768632 350840.164637 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7177141 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8680812 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9054937 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189161 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433737 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7316604 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657708 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059198 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189213 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435579 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022892 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003800 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001242 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001691 :DIS : CHARGE DISTANCE ( 0.0022892 for atom 1 spin 1) 0.0007406 :BIG check (qbig,qrms,qtot) 0.763D-03 0.824D-03 0.741D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73966 DISTAN 0.0003464 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0006319 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.470D+01 :INFO : Number of Memory Steps 8 Skipping 132 :INFO : Reduction 1.3082 Expected 0.7216 Next 0.2672 All 1.2969 :INFO : Bounds 0.556D-01 0.200D+00 0.374D+00 0.556D-01 :DIRM : MEMORY 8/8 RESCALE 4.704 RED 1.308 PRED 0.722 NEXT 0.267 :INFO : DMIXM and Projections 0.556D-01 0.267D+00 :DIRP : |BROYD|= 0.337D-02 |PRATT|= 0.340D-03 ANGLE= 26.6 DEGREES :DIRB : |BROYD|= 0.495D-02 |PRATT|= 0.151D-02 ANGLE= 56.2 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7310681 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660750 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059117 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189244 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435549 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554705 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.939 0.000 0.000 48.939 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 128.020 0.000 0.000 128.020 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.939 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.020 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.939000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.020000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE528:528. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51509E+00 :EFG001: EFG = 1.60908 *10**21 V / m**2 V20 TOT/SRF= 1.39350 -0.07415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80454 0.00000 0.00000 -0.80454 0.00000 0.00000 0.00000 -0.80454 0.00000 0.00000 -0.80454 0.00000 0.00000 0.00000 1.60908 0.00000 0.00000 1.60908 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33865E+00 :EFG002: EFG = -0.46247 *10**21 V / m**2 V20 TOT/SRF= -0.40051 -0.05003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23123 0.00000 0.00000 0.23123 0.00000 0.00000 0.00000 0.23123 0.00000 0.00000 0.23123 0.00000 0.00000 0.00000 -0.46247 0.00000 0.00000 -0.46247 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66622E+00 :EFG003: EFG = 1.22257 *10**21 V / m**2 V20 TOT/SRF= 1.05878 -0.05375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61128 0.00000 0.00000 -0.61128 0.00000 0.00000 0.00000 -0.61128 0.00000 0.00000 -0.61128 0.00000 0.00000 0.00000 1.22257 0.00000 0.00000 1.22257 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10425E+00 :EFG004: EFG = 1.12449 *10**21 V / m**2 V20 TOT/SRF= 0.97384 0.00524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56224 0.00000 0.00000 -0.56224 0.00000 0.00000 0.00000 -0.56224 0.00000 0.00000 -0.56224 0.00000 0.00000 0.00000 1.12449 0.00000 0.00000 1.12449 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.886 0.000 0.000 447.886 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 922.911 0.000 0.000 922.911 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684370E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684370E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813380E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813380E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748114E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748114E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125349E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125349E-02 :DEN : DENSITY INTEGRALS = -15949.670669 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22506 -0.39677 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61762 0.22506 -0.84268 v5,v5c,v5x -1.21126 -0.39677 -0.81449 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35865 1.00387 -0.64523 v5,v5c,v5x 0.35865 1.00387 -0.64523 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190282 -3.3190282 -3.3139246 -3.3139246 -3.3051969 :EIG00006: -3.3040498 -1.6914514 -1.6740087 -0.7678637 -0.6602656 :EIG00011: -0.5031423 -0.5031423 -0.4784318 -0.4681134 -0.4681134 :EIG00016: -0.3797565 -0.2202875 -0.1125332 0.2689403 0.3084623 :EIG00021: 0.3146826 0.3306415 0.3306415 0.3433836 0.3433836 :EIG00026: 0.3572384 0.4006078 0.4063652 0.4063652 0.4521771 :EIG00031: 0.4521771 0.5168887 0.5499987 0.5807857 0.5848990 :EIG00036: 0.5848990 0.6047485 0.7367790 0.7876662 0.8005583 :EIG00041: 0.8005583 0.8124847 0.8749227 0.8801792 0.8893638 :EIG00046: 0.8893638 0.8988900 0.8988900 0.9007065 0.9023357 :EIG00051: 0.9107179 0.9107179 0.9148040 0.9194928 0.9240650 :EIG00056: 0.9240650 0.9550924 0.9734795 1.0001038 1.0323957 :EIG00061: 1.0557856 1.0891908 1.1239781 1.1239781 1.1247927 :EIG00066: 1.1300089 1.1300089 1.2249103 1.2981367 1.2981367 :EIG00071: 1.3101957 1.3895936 1.4508905 1.4508905 1.4801842 :EIG00076: 1.5034759 1.5182748 1.5730990 1.6779309 1.6779309 :EIG00081: 1.7019582 1.7509550 1.7509550 1.9063314 1.9476969 :EIG00086: 1.9476969 1.9626731 1.9910268 1.9910268 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383729 0.448628 2.00000000 :BAN00029: 29 0.400631 0.452663 2.00000000 :BAN00030: 30 0.424892 0.462635 2.00000000 :BAN00031: 31 0.452177 0.477710 2.00000000 :BAN00032: 32 0.464328 0.522792 2.00000000 :BAN00033: 33 0.491449 0.549999 2.00000000 :BAN00034: 34 0.492785 0.585346 1.99855323 :BAN00035: 35 0.520944 0.585346 1.99723905 :BAN00036: 36 0.530246 0.599199 1.77838630 :BAN00037: 37 0.550533 0.707949 0.12066849 :BAN00038: 38 0.552000 0.738329 0.10515293 :BAN00039: 39 0.627414 0.788673 0.00000000 :BAN00040: 40 0.627841 0.800558 0.00000000 :BAN00041: 41 0.791562 0.876908 0.00000000 :BAN00042: 42 0.812485 0.878088 0.00000000 :BAN00043: 43 0.856690 0.884095 0.00000000 Energy to separate low and high energystates: 0.16496 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08359 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65489 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867851 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3768 6.1089 0.0247 2.0967 4.2801 0.0000 1.2475 1.2961 1.0885 2.4768 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2714 0.0905 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3175 0.4108 6.0184 0.5061 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.738933 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906860 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6883 0.0983 0.0102 0.5637 1.1247 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1472 0.0178 -0.3346 0.0014 -1.4306 0.0004 -1.9302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4136 1.6705 0.4121 0.0969 0.5000 0.0098 0.5064 :VZZ002: EFG INSIDE SPHERE 2 = -0.373549 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419085 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3117 0.3253 0.0161 0.3700 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.299949 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446397 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3484 0.3605 0.3464 0.1566 0.3756 :VZZ004: EFG INSIDE SPHERE 4 = 1.130968 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.391161628 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1782601197 = 26.1141251738 sum_i Sigma_oo(i)*n(i)/2= 81.5445775748 *n/2= 81.5752080217 :EORB -0.646339476832 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213063353 Ry :2S 001: 2S -59.140694740 Ry :2PP001: 2P* -50.842635653 Ry :2P 001: 2P -49.925234880 Ry :3S 001: 3S -5.805990424 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.137 0.000 0.000 -399.137 :1S 002: 1S -152.080281813 Ry :2S 002: 2S -11.709506215 Ry :2PP002: 2P* -8.114874701 Ry :2P 002: 2P -8.047559560 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507773033 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 794.759 0.000 0.000 -794.759 :1S 004: 1S -2844.631791528 Ry :2S 004: 2S -451.615997365 Ry :2PP004: 2P* -425.830295955 Ry :2P 004: 2P -395.464946531 Ry :3S 004: 3S -95.620934360 Ry :3PP004: 3P* -84.754970037 Ry :3P 004: 3P -78.836490465 Ry :3DD004: 3D* -59.814637194 Ry :3D 004: 3D -58.548480429 Ry :4S 004: 4S -18.327111002 Ry :4PP004: 4P* -14.330323321 Ry :4P 004: 4P -13.072587748 Ry :4DD004: 4D* -6.524250385 Ry :4D 004: 4D -6.306148191 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201617 0.000000 14883.123187 14889.324804 :RTO002: 2 12.227402 0.000000 2355.949938 2368.177340 :RTO003: 3 15.205169 0.000000 304.046984 319.252152 :RTO004: 4 321.398199 0.000000 350518.771885 350840.170085 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195785 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663248 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059295 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190850 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435932 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7310681 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660750 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059117 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189244 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435549 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006705 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000316 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001255 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000554 :DIS : CHARGE DISTANCE ( 0.0006705 for atom 1 spin 1) 0.0002207 :BIG check (qbig,qrms,qtot) 0.224D-03 0.242D-03 0.221D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73773 DISTAN 0.0001688 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002090 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 133 :INFO : Reduction 0.4165 Expected 0.2672 Next 0.6318 All 0.3398 :INFO : Bounds 0.111D+00 0.200D+00 0.158D+00 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 4.540 RED 0.416 PRED 0.267 NEXT 0.632 :INFO : DMIXM and Projections 0.111D+00 0.632D+00 :DIRP : |BROYD|= 0.735D-03 |PRATT|= 0.320D-03 ANGLE= 34.2 DEGREES :DIRB : |BROYD|= 0.142D-02 |PRATT|= 0.103D-02 ANGLE= 32.8 DEGREES MSEC1 MIXING SCHEME WITH 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7308952 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660955 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059371 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189510 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435687 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554342 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.749 0.000 0.000 48.749 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 128.152 0.000 0.000 128.152 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.749 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.152 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.749000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.152000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE529:529. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51500E+00 :EFG001: EFG = 1.60744 *10**21 V / m**2 V20 TOT/SRF= 1.39209 -0.07417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80372 0.00000 0.00000 -0.80372 0.00000 0.00000 0.00000 -0.80372 0.00000 0.00000 -0.80372 0.00000 0.00000 0.00000 1.60744 0.00000 0.00000 1.60744 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.46474 *10**21 V / m**2 V20 TOT/SRF= -0.40248 -0.05011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23237 0.00000 0.00000 0.23237 0.00000 0.00000 0.00000 0.23237 0.00000 0.00000 0.23237 0.00000 0.00000 0.00000 -0.46474 0.00000 0.00000 -0.46474 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66628E+00 :EFG003: EFG = 1.22234 *10**21 V / m**2 V20 TOT/SRF= 1.05858 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61117 0.00000 0.00000 -0.61117 0.00000 0.00000 0.00000 -0.61117 0.00000 0.00000 -0.61117 0.00000 0.00000 0.00000 1.22234 0.00000 0.00000 1.22234 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10428E+00 :EFG004: EFG = 1.12516 *10**21 V / m**2 V20 TOT/SRF= 0.97442 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56258 0.00000 0.00000 -0.56258 0.00000 0.00000 0.00000 -0.56258 0.00000 0.00000 -0.56258 0.00000 0.00000 0.00000 1.12516 0.00000 0.00000 1.12516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.771 0.000 0.000 448.771 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.600 0.000 0.000 920.600 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686277E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686277E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812670E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812670E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748077E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748077E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125357E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125357E-02 :DEN : DENSITY INTEGRALS = -15949.672637 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22514 -0.39685 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61754 0.22514 -0.84268 v5,v5c,v5x -1.21132 -0.39685 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35863 1.00386 -0.64522 v5,v5c,v5x 0.35863 1.00386 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190602 -3.3190602 -3.3139565 -3.3139565 -3.3052443 :EIG00006: -3.3040972 -1.6914185 -1.6739776 -0.7678070 -0.6601930 :EIG00011: -0.5031064 -0.5031064 -0.4784058 -0.4680805 -0.4680805 :EIG00016: -0.3797265 -0.2203356 -0.1125776 0.2689527 0.3084307 :EIG00021: 0.3147436 0.3306908 0.3306908 0.3433363 0.3433363 :EIG00026: 0.3572412 0.4005587 0.4063205 0.4063205 0.4522388 :EIG00031: 0.4522388 0.5168392 0.5499574 0.5807556 0.5848506 :EIG00036: 0.5848506 0.6047115 0.7367790 0.7876595 0.8005282 :EIG00041: 0.8005282 0.8124918 0.8748836 0.8802184 0.8893965 :EIG00046: 0.8893965 0.8989145 0.8989145 0.9007333 0.9023574 :EIG00051: 0.9107448 0.9107448 0.9147857 0.9195255 0.9240977 :EIG00056: 0.9240977 0.9551215 0.9734931 1.0001297 1.0324036 :EIG00061: 1.0558184 1.0891812 1.1239722 1.1239722 1.1248113 :EIG00066: 1.1300132 1.1300132 1.2249173 1.2981420 1.2981420 :EIG00071: 1.3102036 1.3895804 1.4508825 1.4508825 1.4801436 :EIG00076: 1.5034333 1.5182584 1.5731139 1.6779126 1.6779126 :EIG00081: 1.7019165 1.7509735 1.7509735 1.9063184 1.9476991 :EIG00086: 1.9476991 1.9626609 1.9910059 1.9910059 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383760 0.448593 2.00000000 :BAN00029: 29 0.400582 0.452698 2.00000000 :BAN00030: 30 0.424931 0.462593 2.00000000 :BAN00031: 31 0.452239 0.477664 2.00000000 :BAN00032: 32 0.464283 0.522743 2.00000000 :BAN00033: 33 0.491425 0.549957 2.00000000 :BAN00034: 34 0.492740 0.585299 1.99857720 :BAN00035: 35 0.520898 0.585299 1.99729740 :BAN00036: 36 0.530209 0.599176 1.77830462 :BAN00037: 37 0.550498 0.707926 0.12067494 :BAN00038: 38 0.551963 0.738326 0.10514584 :BAN00039: 39 0.627373 0.788652 0.00000000 :BAN00040: 40 0.627799 0.800528 0.00000000 :BAN00041: 41 0.791535 0.876944 0.00000000 :BAN00042: 42 0.812492 0.878116 0.00000000 :BAN00043: 43 0.856702 0.884115 0.00000000 Energy to separate low and high energystates: 0.16490 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08356 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868009 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3768 6.1090 0.0247 2.0967 4.2801 0.0000 1.2476 1.2961 1.0884 2.4769 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3175 0.4108 6.0185 0.5060 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.733211 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906858 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6883 0.0983 0.0102 0.5637 1.1247 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3345 0.0014 -1.4305 0.0004 -1.9302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4136 1.6705 0.4121 0.0969 0.5000 0.0098 0.5064 :VZZ002: EFG INSIDE SPHERE 2 = -0.372589 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418967 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1815 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3116 0.3253 0.0161 0.3700 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.300306 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446372 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3484 0.3605 0.3464 0.1566 0.3755 :VZZ004: EFG INSIDE SPHERE 4 = 1.132030 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.391366984 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1782601197 = 26.1141251738 sum_i Sigma_oo(i)*n(i)/2= 81.5445775748 *n/2= 81.5752080217 :EORB -0.646339476832 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213011252 Ry :2S 001: 2S -59.140676687 Ry :2PP001: 2P* -50.842612916 Ry :2P 001: 2P -49.925212568 Ry :3S 001: 3S -5.806024871 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.805 0.000 0.000 -399.805 :1S 002: 1S -152.080316561 Ry :2S 002: 2S -11.709540947 Ry :2PP002: 2P* -8.114909445 Ry :2P 002: 2P -8.047594307 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507690302 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.773 0.000 0.000 -792.773 :1S 004: 1S -2844.631785009 Ry :2S 004: 2S -451.615985142 Ry :2PP004: 2P* -425.830284951 Ry :2P 004: 2P -395.464935095 Ry :3S 004: 3S -95.620912018 Ry :3PP004: 3P* -84.754948189 Ry :3P 004: 3P -78.836468133 Ry :3DD004: 3D* -59.814616187 Ry :3D 004: 3D -58.548459244 Ry :4S 004: 4S -18.327080639 Ry :4PP004: 4P* -14.330292854 Ry :4P 004: 4P -13.072557045 Ry :4DD004: 4D* -6.524219409 Ry :4D 004: 4D -6.306117149 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201918 0.000000 14883.121126 14889.323044 :RTO002: 2 12.227470 0.000000 2355.949985 2368.177454 :RTO003: 3 15.205063 0.000000 304.046982 319.252045 :RTO004: 4 321.398209 0.000000 350518.772564 350840.170773 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195502 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664832 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059276 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189674 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435684 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7308952 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660955 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059371 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189510 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435687 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006008 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000179 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000615 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000334 :DIS : CHARGE DISTANCE ( 0.0006008 for atom 1 spin 1) 0.0001784 :BIG check (qbig,qrms,qtot) 0.200D-03 0.214D-03 0.178D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73728 DISTAN 0.0001236 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0001834 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 134 :INFO : Reduction 0.8082 Expected 0.6318 Next 0.4057 All 0.8650 :INFO : Bounds 0.129D+00 0.200D+00 0.246D+00 0.129D+00 :DIRM : MEMORY 8/8 RESCALE 4.450 RED 0.808 PRED 0.632 NEXT 0.406 :INFO : DMIXM and Projections 0.129D+00 0.406D+00 :DIRP : |BROYD|= 0.926D-03 |PRATT|= 0.266D-03 ANGLE= 31.6 DEGREES :DIRB : |BROYD|= 0.256D-02 |PRATT|= 0.102D-02 ANGLE= 33.5 DEGREES MSEC1 MIXING SCHEME WITH 0.129 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305917 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661417 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060038 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189693 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435893 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554369 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.966 0.000 0.000 48.966 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.827 0.000 0.000 127.827 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.966 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.827 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.966000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.827000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE530:530. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51490E+00 :EFG001: EFG = 1.59950 *10**21 V / m**2 V20 TOT/SRF= 1.38520 -0.07423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79975 0.00000 0.00000 -0.79975 0.00000 0.00000 0.00000 -0.79975 0.00000 0.00000 -0.79975 0.00000 0.00000 0.00000 1.59950 0.00000 0.00000 1.59950 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.46562 *10**21 V / m**2 V20 TOT/SRF= -0.40324 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23281 0.00000 0.00000 0.23281 0.00000 0.00000 0.00000 0.23281 0.00000 0.00000 0.23281 0.00000 0.00000 0.00000 -0.46562 0.00000 0.00000 -0.46562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66633E+00 :EFG003: EFG = 1.22262 *10**21 V / m**2 V20 TOT/SRF= 1.05882 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61131 0.00000 0.00000 -0.61131 0.00000 0.00000 0.00000 -0.61131 0.00000 0.00000 -0.61131 0.00000 0.00000 0.00000 1.22262 0.00000 0.00000 1.22262 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10431E+00 :EFG004: EFG = 1.12855 *10**21 V / m**2 V20 TOT/SRF= 0.97736 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56428 0.00000 0.00000 -0.56428 0.00000 0.00000 0.00000 -0.56428 0.00000 0.00000 -0.56428 0.00000 0.00000 0.00000 1.12855 0.00000 0.00000 1.12855 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.410 0.000 0.000 449.410 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.442 0.000 0.000 918.442 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689427E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689427E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2811691E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2811691E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747923E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747923E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125288E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125288E-02 :DEN : DENSITY INTEGRALS = -15949.678773 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22521 -0.39692 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61747 0.22521 -0.84268 v5,v5c,v5x -1.21137 -0.39692 -0.81446 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00383 -0.64522 v5,v5c,v5x 0.35862 1.00383 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190402 -3.3190402 -3.3139360 -3.3139360 -3.3052252 :EIG00006: -3.3040781 -1.6913879 -1.6739484 -0.7677628 -0.6601368 :EIG00011: -0.5030731 -0.5030731 -0.4783840 -0.4680494 -0.4680494 :EIG00016: -0.3797023 -0.2203758 -0.1126089 0.2689651 0.3084150 :EIG00021: 0.3147922 0.3307300 0.3307300 0.3433166 0.3433166 :EIG00026: 0.3572470 0.4005420 0.4062942 0.4062942 0.4522890 :EIG00031: 0.4522890 0.5168340 0.5499555 0.5807592 0.5848397 :EIG00036: 0.5848397 0.6047193 0.7367801 0.7876651 0.8005275 :EIG00041: 0.8005275 0.8125016 0.8748684 0.8802561 0.8894298 :EIG00046: 0.8894298 0.8989383 0.8989383 0.9007605 0.9023795 :EIG00051: 0.9107715 0.9107715 0.9147693 0.9195573 0.9241318 :EIG00056: 0.9241318 0.9551493 0.9735108 1.0001549 1.0324150 :EIG00061: 1.0558496 1.0891774 1.1239674 1.1239674 1.1248288 :EIG00066: 1.1300162 1.1300162 1.2249266 1.2981492 1.2981492 :EIG00071: 1.3102135 1.3895690 1.4508765 1.4508765 1.4801203 :EIG00076: 1.5033987 1.5182465 1.5731255 1.6778982 1.6778982 :EIG00081: 1.7018785 1.7509915 1.7509915 1.9063117 1.9477047 :EIG00086: 1.9477047 1.9626480 1.9909879 1.9909879 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383790 0.448572 2.00000000 :BAN00029: 29 0.400566 0.452741 2.00000000 :BAN00030: 30 0.424968 0.462587 2.00000000 :BAN00031: 31 0.452289 0.477656 2.00000000 :BAN00032: 32 0.464275 0.522739 2.00000000 :BAN00033: 33 0.491428 0.549955 2.00000000 :BAN00034: 34 0.492734 0.585288 1.99859365 :BAN00035: 35 0.520894 0.585288 1.99733838 :BAN00036: 36 0.530212 0.599182 1.77817554 :BAN00037: 37 0.550487 0.707926 0.12071197 :BAN00038: 38 0.551954 0.738327 0.10518046 :BAN00039: 39 0.627375 0.788653 0.00000000 :BAN00040: 40 0.627801 0.800528 0.00000000 :BAN00041: 41 0.791537 0.876978 0.00000000 :BAN00042: 42 0.812502 0.878144 0.00000000 :BAN00043: 43 0.856719 0.884139 0.00000000 Energy to separate low and high energystates: 0.16486 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08356 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867865 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3769 6.1088 0.0247 2.0967 4.2801 0.0000 1.2475 1.2960 1.0884 2.4769 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3175 0.4108 6.0183 0.5061 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.732847 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906900 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6883 0.0983 0.0102 0.5637 1.1247 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4304 0.0004 -1.9302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4136 1.6705 0.4121 0.0969 0.5000 0.0098 0.5064 :VZZ002: EFG INSIDE SPHERE 2 = -0.372130 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418901 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6649 0.1814 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3253 0.0161 0.3700 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.300566 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446370 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3484 0.3605 0.3465 0.1566 0.3755 :VZZ004: EFG INSIDE SPHERE 4 = 1.133113 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.390410946 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1782601197 = 26.1141251738 sum_i Sigma_oo(i)*n(i)/2= 81.5445775748 *n/2= 81.5752080217 :EORB -0.646339476832 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212872903 Ry :2S 001: 2S -59.140567363 Ry :2PP001: 2P* -50.842498943 Ry :2P 001: 2P -49.925099029 Ry :3S 001: 3S -5.805999215 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.173 0.000 0.000 -400.173 :1S 002: 1S -152.080306396 Ry :2S 002: 2S -11.709540189 Ry :2PP002: 2P* -8.114907907 Ry :2P 002: 2P -8.047592817 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507636289 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.898 0.000 0.000 -790.898 :1S 004: 1S -2844.631770146 Ry :2S 004: 2S -451.615965838 Ry :2PP004: 2P* -425.830266592 Ry :2P 004: 2P -395.464916401 Ry :3S 004: 3S -95.620884940 Ry :3PP004: 3P* -84.754921487 Ry :3P 004: 3P -78.836441071 Ry :3DD004: 3D* -59.814590129 Ry :3D 004: 3D -58.548433052 Ry :4S 004: 4S -18.327048368 Ry :4PP004: 4P* -14.330260590 Ry :4P 004: 4P -13.072524706 Ry :4DD004: 4D* -6.524187111 Ry :4D 004: 4D -6.306084839 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202258 0.000000 14883.118202 14889.320460 :RTO002: 2 12.227414 0.000000 2355.949947 2368.177362 :RTO003: 3 15.205015 0.000000 304.046994 319.252009 :RTO004: 4 321.398118 0.000000 350518.772490 350840.170608 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7198920 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663394 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059691 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189010 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435660 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305917 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661417 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060038 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189693 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435893 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002110 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000337 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000904 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000320 :DIS : CHARGE DISTANCE ( 0.0002110 for atom 1 spin 1) 0.0000918 :BIG check (qbig,qrms,qtot) 0.703D-04 0.828D-04 0.918D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73670 DISTAN 0.0000796 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0000807 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 135 :INFO : Reduction 0.5514 Expected 0.4057 Next 0.4089 All 0.4551 :INFO : Bounds 0.257D+00 0.200D+00 0.245D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.241 RED 0.551 PRED 0.406 NEXT 0.409 :INFO : DMIXM and Projections 0.200D+00 0.409D+00 :DIRP : |BROYD|= 0.552D-03 |PRATT|= 0.253D-03 ANGLE= 17.4 DEGREES :DIRB : |BROYD|= 0.148D-02 |PRATT|= 0.722D-03 ANGLE= 33.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305675 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661534 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060204 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189534 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435890 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554337 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.237 0.000 0.000 49.237 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.544 0.000 0.000 127.544 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.237 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.544 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.237000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.544000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE531:531. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51489E+00 :EFG001: EFG = 1.60026 *10**21 V / m**2 V20 TOT/SRF= 1.38586 -0.07424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80013 0.00000 0.00000 -0.80013 0.00000 0.00000 0.00000 -0.80013 0.00000 0.00000 -0.80013 0.00000 0.00000 0.00000 1.60026 0.00000 0.00000 1.60026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.46462 *10**21 V / m**2 V20 TOT/SRF= -0.40237 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23231 0.00000 0.00000 0.23231 0.00000 0.00000 0.00000 0.23231 0.00000 0.00000 0.23231 0.00000 0.00000 0.00000 -0.46462 0.00000 0.00000 -0.46462 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66633E+00 :EFG003: EFG = 1.22299 *10**21 V / m**2 V20 TOT/SRF= 1.05914 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61149 0.00000 0.00000 -0.61149 0.00000 0.00000 0.00000 -0.61149 0.00000 0.00000 -0.61149 0.00000 0.00000 0.00000 1.22299 0.00000 0.00000 1.22299 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10431E+00 :EFG004: EFG = 1.13278 *10**21 V / m**2 V20 TOT/SRF= 0.98102 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56639 0.00000 0.00000 -0.56639 0.00000 0.00000 0.00000 -0.56639 0.00000 0.00000 -0.56639 0.00000 0.00000 0.00000 1.13278 0.00000 0.00000 1.13278 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.278 0.000 0.000 449.278 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.381 0.000 0.000 918.381 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4691446E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4691446E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812111E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812111E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747998E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747998E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125250E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125250E-02 :DEN : DENSITY INTEGRALS = -15949.677368 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22520 -0.39692 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61748 0.22520 -0.84268 v5,v5c,v5x -1.21138 -0.39692 -0.81445 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00383 -0.64522 v5,v5c,v5x 0.35862 1.00383 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190300 -3.3190300 -3.3139257 -3.3139257 -3.3052138 :EIG00006: -3.3040666 -1.6913888 -1.6739490 -0.7677760 -0.6601561 :EIG00011: -0.5030732 -0.5030732 -0.4783853 -0.4680490 -0.4680490 :EIG00016: -0.3797086 -0.2203795 -0.1126094 0.2689588 0.3084157 :EIG00021: 0.3147788 0.3307181 0.3307181 0.3433177 0.3433177 :EIG00026: 0.3572403 0.4005454 0.4062929 0.4062929 0.4522732 :EIG00031: 0.4522732 0.5168385 0.5499598 0.5807636 0.5848433 :EIG00036: 0.5848433 0.6047272 0.7367769 0.7876659 0.8005320 :EIG00041: 0.8005320 0.8124990 0.8748705 0.8802523 0.8894264 :EIG00046: 0.8894264 0.8989338 0.8989338 0.9007573 0.9023759 :EIG00051: 0.9107669 0.9107669 0.9147675 0.9195524 0.9241279 :EIG00056: 0.9241279 0.9551506 0.9735062 1.0001542 1.0324096 :EIG00061: 1.0558505 1.0891742 1.1239650 1.1239650 1.1248242 :EIG00066: 1.1300122 1.1300122 1.2249253 1.2981461 1.2981461 :EIG00071: 1.3102082 1.3895663 1.4508750 1.4508750 1.4801222 :EIG00076: 1.5033978 1.5182444 1.5731266 1.6778957 1.6778957 :EIG00081: 1.7018745 1.7509882 1.7509882 1.9063092 1.9477043 :EIG00086: 1.9477043 1.9626453 1.9909864 1.9909864 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383780 0.448568 2.00000000 :BAN00029: 29 0.400569 0.452726 2.00000000 :BAN00030: 30 0.424957 0.462591 2.00000000 :BAN00031: 31 0.452273 0.477660 2.00000000 :BAN00032: 32 0.464279 0.522744 2.00000000 :BAN00033: 33 0.491431 0.549960 2.00000000 :BAN00034: 34 0.492737 0.585291 1.99859381 :BAN00035: 35 0.520898 0.585291 1.99733906 :BAN00036: 36 0.530217 0.599184 1.77815880 :BAN00037: 37 0.550489 0.707928 0.12071864 :BAN00038: 38 0.551957 0.738324 0.10518969 :BAN00039: 39 0.627382 0.788655 0.00000000 :BAN00040: 40 0.627808 0.800532 0.00000000 :BAN00041: 41 0.791542 0.876975 0.00000000 :BAN00042: 42 0.812499 0.878141 0.00000000 :BAN00043: 43 0.856717 0.884137 0.00000000 Energy to separate low and high energystates: 0.16486 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08356 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867811 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3769 6.1087 0.0247 2.0967 4.2801 0.0000 1.2475 1.2960 1.0884 2.4768 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3175 0.4108 6.0182 0.5061 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.733596 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906905 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6883 0.0983 0.0102 0.5637 1.1247 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4304 0.0004 -1.9302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4136 1.6705 0.4121 0.0969 0.5000 0.0098 0.5064 :VZZ002: EFG INSIDE SPHERE 2 = -0.372279 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418964 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3116 0.3253 0.0161 0.3700 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.300433 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446355 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3484 0.3605 0.3464 0.1566 0.3756 :VZZ004: EFG INSIDE SPHERE 4 = 1.133417 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.390497695 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1782601197 = 26.1141251738 sum_i Sigma_oo(i)*n(i)/2= 81.5445775748 *n/2= 81.5752080217 :EORB -0.646339476832 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212840021 Ry :2S 001: 2S -59.140542623 Ry :2PP001: 2P* -50.842473336 Ry :2P 001: 2P -49.925073498 Ry :3S 001: 3S -5.805987373 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.966 0.000 0.000 -399.966 :1S 002: 1S -152.080321485 Ry :2S 002: 2S -11.709542867 Ry :2PP002: 2P* -8.114911553 Ry :2P 002: 2P -8.047596418 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507690537 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.832 0.000 0.000 -790.832 :1S 004: 1S -2844.631801377 Ry :2S 004: 2S -451.615992873 Ry :2PP004: 2P* -425.830294536 Ry :2P 004: 2P -395.464944022 Ry :3S 004: 3S -95.620903788 Ry :3PP004: 3P* -84.754940747 Ry :3P 004: 3P -78.836459896 Ry :3DD004: 3D* -59.814610102 Ry :3D 004: 3D -58.548452873 Ry :4S 004: 4S -18.327057635 Ry :4PP004: 4P* -14.330269554 Ry :4P 004: 4P -13.072533204 Ry :4DD004: 4D* -6.524194789 Ry :4D 004: 4D -6.306092368 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202343 0.000000 14883.117786 14889.320129 :RTO002: 2 12.227380 0.000000 2355.950040 2368.177420 :RTO003: 3 15.205137 0.000000 304.047034 319.252171 :RTO004: 4 321.398160 0.000000 350518.774091 350840.172251 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7198952 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662850 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059742 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189635 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435511 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305675 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661534 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060204 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189534 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435890 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001105 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000394 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000089 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000282 :DIS : CHARGE DISTANCE ( 0.0001105 for atom 1 spin 1) 0.0000467 :BIG check (qbig,qrms,qtot) 0.368D-04 0.428D-04 0.467D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73661 DISTAN 0.0000485 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0000412 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 136 :INFO : Reduction 0.5626 Expected 0.4089 Next 0.3949 All 0.5230 :INFO : Bounds 0.382D+00 0.200D+00 0.253D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.998 RED 0.563 PRED 0.409 NEXT 0.395 :INFO : DMIXM and Projections 0.200D+00 0.395D+00 :DIRP : |BROYD|= 0.288D-03 |PRATT|= 0.146D-03 ANGLE= 14.4 DEGREES :DIRB : |BROYD|= 0.660D-03 |PRATT|= 0.375D-03 ANGLE= 40.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305673 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661667 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060137 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189567 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435793 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554325 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.312 0.000 0.000 49.312 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.549 0.000 0.000 127.549 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.312 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.549 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.312000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.549000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE532:532. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51489E+00 :EFG001: EFG = 1.60232 *10**21 V / m**2 V20 TOT/SRF= 1.38765 -0.07422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80116 0.00000 0.00000 -0.80116 0.00000 0.00000 0.00000 -0.80116 0.00000 0.00000 -0.80116 0.00000 0.00000 0.00000 1.60232 0.00000 0.00000 1.60232 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.46433 *10**21 V / m**2 V20 TOT/SRF= -0.40212 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23217 0.00000 0.00000 0.23217 0.00000 0.00000 0.00000 0.23217 0.00000 0.00000 0.23217 0.00000 0.00000 0.00000 -0.46433 0.00000 0.00000 -0.46433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66633E+00 :EFG003: EFG = 1.22307 *10**21 V / m**2 V20 TOT/SRF= 1.05921 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61154 0.00000 0.00000 -0.61154 0.00000 0.00000 0.00000 -0.61154 0.00000 0.00000 -0.61154 0.00000 0.00000 0.00000 1.22307 0.00000 0.00000 1.22307 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10431E+00 :EFG004: EFG = 1.13526 *10**21 V / m**2 V20 TOT/SRF= 0.98316 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56763 0.00000 0.00000 -0.56763 0.00000 0.00000 0.00000 -0.56763 0.00000 0.00000 -0.56763 0.00000 0.00000 0.00000 1.13526 0.00000 0.00000 1.13526 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.183 0.000 0.000 449.183 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.366 0.000 0.000 918.366 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692501E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692501E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812562E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812562E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748112E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748112E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125272E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125272E-02 :DEN : DENSITY INTEGRALS = -15949.675056 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22520 -0.39691 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61748 0.22520 -0.84268 v5,v5c,v5x -1.21137 -0.39691 -0.81445 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00384 -0.64522 v5,v5c,v5x 0.35862 1.00384 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190261 -3.3190261 -3.3139218 -3.3139218 -3.3052137 :EIG00006: -3.3040665 -1.6913966 -1.6739570 -0.7677807 -0.6601602 :EIG00011: -0.5030800 -0.5030800 -0.4783916 -0.4680560 -0.4680560 :EIG00016: -0.3797138 -0.2203795 -0.1126100 0.2689574 0.3084158 :EIG00021: 0.3147745 0.3307142 0.3307142 0.3433183 0.3433183 :EIG00026: 0.3572395 0.4005503 0.4062934 0.4062934 0.4522691 :EIG00031: 0.4522691 0.5168383 0.5499635 0.5807628 0.5848449 :EIG00036: 0.5848449 0.6047317 0.7367750 0.7876619 0.8005314 :EIG00041: 0.8005314 0.8124923 0.8748725 0.8802412 0.8894151 :EIG00046: 0.8894151 0.8989232 0.8989232 0.9007464 0.9023665 :EIG00051: 0.9107555 0.9107555 0.9147661 0.9195417 0.9241161 :EIG00056: 0.9241161 0.9551456 0.9734969 1.0001488 1.0324020 :EIG00061: 1.0558448 1.0891714 1.1239630 1.1239630 1.1248203 :EIG00066: 1.1300084 1.1300084 1.2249233 1.2981432 1.2981432 :EIG00071: 1.3102043 1.3895640 1.4508728 1.4508728 1.4801232 :EIG00076: 1.5033976 1.5182431 1.5731249 1.6778951 1.6778951 :EIG00081: 1.7018749 1.7509853 1.7509853 1.9063057 1.9477026 :EIG00086: 1.9477026 1.9626447 1.9909855 1.9909855 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383777 0.448569 2.00000000 :BAN00029: 29 0.400574 0.452722 2.00000000 :BAN00030: 30 0.424953 0.462592 2.00000000 :BAN00031: 31 0.452269 0.477663 2.00000000 :BAN00032: 32 0.464280 0.522744 2.00000000 :BAN00033: 33 0.491431 0.549963 2.00000000 :BAN00034: 34 0.492739 0.585293 1.99859099 :BAN00035: 35 0.520901 0.585293 1.99733259 :BAN00036: 36 0.530218 0.599182 1.77817649 :BAN00037: 37 0.550490 0.707927 0.12071392 :BAN00038: 38 0.551958 0.738323 0.10518601 :BAN00039: 39 0.627385 0.788654 0.00000000 :BAN00040: 40 0.627811 0.800531 0.00000000 :BAN00041: 41 0.791541 0.876964 0.00000000 :BAN00042: 42 0.812492 0.878132 0.00000000 :BAN00043: 43 0.856709 0.884127 0.00000000 Energy to separate low and high energystates: 0.16486 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08356 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867788 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3769 6.1087 0.0247 2.0967 4.2801 0.0000 1.2475 1.2960 1.0883 2.4768 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3175 0.4108 6.0182 0.5061 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.732866 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906915 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6883 0.0983 0.0102 0.5637 1.1247 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4304 0.0004 -1.9302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4136 1.6705 0.4121 0.0969 0.5000 0.0098 0.5064 :VZZ002: EFG INSIDE SPHERE 2 = -0.372396 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418963 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3116 0.3253 0.0161 0.3700 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.300383 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446367 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3484 0.3605 0.3464 0.1566 0.3756 :VZZ004: EFG INSIDE SPHERE 4 = 1.133382 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.390612433 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1782601197 = 26.1141251738 sum_i Sigma_oo(i)*n(i)/2= 81.5445775748 *n/2= 81.5752080217 :EORB -0.646339476832 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212840984 Ry :2S 001: 2S -59.140546722 Ry :2PP001: 2P* -50.842477384 Ry :2P 001: 2P -49.925077547 Ry :3S 001: 3S -5.805984953 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.866 0.000 0.000 -399.866 :1S 002: 1S -152.080344634 Ry :2S 002: 2S -11.709555074 Ry :2PP002: 2P* -8.114924632 Ry :2P 002: 2P -8.047609452 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507698658 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.810 0.000 0.000 -790.810 :1S 004: 1S -2844.631827440 Ry :2S 004: 2S -451.616017310 Ry :2PP004: 2P* -425.830319322 Ry :2P 004: 2P -395.464968684 Ry :3S 004: 3S -95.620924836 Ry :3PP004: 3P* -84.754961972 Ry :3P 004: 3P -78.836480922 Ry :3DD004: 3D* -59.814631634 Ry :3D 004: 3D -58.548474338 Ry :4S 004: 4S -18.327073390 Ry :4PP004: 4P* -14.330285087 Ry :4P 004: 4P -13.072548424 Ry :4DD004: 4D* -6.524209386 Ry :4D 004: 4D -6.306106860 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202334 0.000000 14883.117820 14889.320154 :RTO002: 2 12.227403 0.000000 2355.950137 2368.177540 :RTO003: 3 15.205142 0.000000 304.047040 319.252182 :RTO004: 4 321.398553 0.000000 350518.775048 350840.173602 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7198974 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662617 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059844 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189634 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435633 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305673 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661667 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060137 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189567 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435793 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000836 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000251 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000056 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000147 :DIS : CHARGE DISTANCE ( 0.0000836 for atom 1 spin 1) 0.0000323 :BIG check (qbig,qrms,qtot) 0.279D-04 0.314D-04 0.323D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73658 DISTAN 0.0000298 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0000287 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 137 :INFO : Reduction 0.6565 Expected 0.3949 Next 0.2062 All 0.6853 :INFO : Bounds 0.292D+00 0.200D+00 0.485D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.831 RED 0.656 PRED 0.395 NEXT 0.206 :INFO : DMIXM and Projections 0.200D+00 0.206D+00 :DIRP : |BROYD|= 0.198D-03 |PRATT|= 0.857D-04 ANGLE= 13.2 DEGREES :DIRB : |BROYD|= 0.398D-03 |PRATT|= 0.256D-03 ANGLE= 51.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305744 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661720 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060065 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189604 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435740 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554320 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.317 0.000 0.000 49.317 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.556 0.000 0.000 127.556 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.317 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.556 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.317000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.556000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE533:533. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51490E+00 :EFG001: EFG = 1.60466 *10**21 V / m**2 V20 TOT/SRF= 1.38968 -0.07420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80233 0.00000 0.00000 -0.80233 0.00000 0.00000 0.00000 -0.80233 0.00000 0.00000 -0.80233 0.00000 0.00000 0.00000 1.60466 0.00000 0.00000 1.60466 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.46392 *10**21 V / m**2 V20 TOT/SRF= -0.40177 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23196 0.00000 0.00000 0.23196 0.00000 0.00000 0.00000 0.23196 0.00000 0.00000 0.23196 0.00000 0.00000 0.00000 -0.46392 0.00000 0.00000 -0.46392 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66633E+00 :EFG003: EFG = 1.22314 *10**21 V / m**2 V20 TOT/SRF= 1.05927 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61157 0.00000 0.00000 -0.61157 0.00000 0.00000 0.00000 -0.61157 0.00000 0.00000 -0.61157 0.00000 0.00000 0.00000 1.22314 0.00000 0.00000 1.22314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10430E+00 :EFG004: EFG = 1.13706 *10**21 V / m**2 V20 TOT/SRF= 0.98473 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56853 0.00000 0.00000 -0.56853 0.00000 0.00000 0.00000 -0.56853 0.00000 0.00000 -0.56853 0.00000 0.00000 0.00000 1.13706 0.00000 0.00000 1.13706 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.092 0.000 0.000 449.092 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.355 0.000 0.000 918.355 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693165E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693165E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813062E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813062E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748208E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748208E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125289E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125289E-02 :DEN : DENSITY INTEGRALS = -15949.674297 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22520 -0.39691 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61748 0.22520 -0.84268 v5,v5c,v5x -1.21136 -0.39691 -0.81445 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00384 -0.64522 v5,v5c,v5x 0.35862 1.00384 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190265 -3.3190265 -3.3139222 -3.3139222 -3.3052168 :EIG00006: -3.3040696 -1.6913991 -1.6739596 -0.7677806 -0.6601591 :EIG00011: -0.5030820 -0.5030820 -0.4783937 -0.4680582 -0.4680582 :EIG00016: -0.3797148 -0.2203795 -0.1126109 0.2689575 0.3084148 :EIG00021: 0.3147749 0.3307145 0.3307145 0.3433176 0.3433176 :EIG00026: 0.3572399 0.4005517 0.4062933 0.4062933 0.4522697 :EIG00031: 0.4522697 0.5168363 0.5499637 0.5807606 0.5848442 :EIG00036: 0.5848442 0.6047321 0.7367744 0.7876601 0.8005299 :EIG00041: 0.8005299 0.8124902 0.8748729 0.8802381 0.8894118 :EIG00046: 0.8894118 0.8989201 0.8989201 0.9007432 0.9023634 :EIG00051: 0.9107521 0.9107521 0.9147663 0.9195383 0.9241126 :EIG00056: 0.9241126 0.9551440 0.9734941 1.0001470 1.0323998 :EIG00061: 1.0558429 1.0891706 1.1239626 1.1239626 1.1248187 :EIG00066: 1.1300077 1.1300077 1.2249226 1.2981425 1.2981425 :EIG00071: 1.3102036 1.3895632 1.4508720 1.4508720 1.4801234 :EIG00076: 1.5033978 1.5182417 1.5731249 1.6778954 1.6778954 :EIG00081: 1.7018755 1.7509849 1.7509849 1.9063038 1.9477018 :EIG00086: 1.9477018 1.9626453 1.9909858 1.9909858 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383777 0.448569 2.00000000 :BAN00029: 29 0.400575 0.452722 2.00000000 :BAN00030: 30 0.424954 0.462591 2.00000000 :BAN00031: 31 0.452270 0.477663 2.00000000 :BAN00032: 32 0.464280 0.522742 2.00000000 :BAN00033: 33 0.491430 0.549964 2.00000000 :BAN00034: 34 0.492738 0.585292 1.99858940 :BAN00035: 35 0.520900 0.585292 1.99732889 :BAN00036: 36 0.530217 0.599180 1.77819206 :BAN00037: 37 0.550490 0.707926 0.12070861 :BAN00038: 38 0.551957 0.738322 0.10518104 :BAN00039: 39 0.627385 0.788652 0.00000000 :BAN00040: 40 0.627811 0.800530 0.00000000 :BAN00041: 41 0.791539 0.876961 0.00000000 :BAN00042: 42 0.812490 0.878129 0.00000000 :BAN00043: 43 0.856706 0.884124 0.00000000 Energy to separate low and high energystates: 0.16486 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08356 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867791 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3769 6.1087 0.0247 2.0967 4.2801 0.0000 1.2475 1.2960 1.0883 2.4768 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3175 0.4108 6.0182 0.5061 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.732219 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906920 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6884 0.0983 0.0102 0.5637 1.1247 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4304 0.0004 -1.9302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4136 1.6705 0.4121 0.0969 0.5000 0.0098 0.5064 :VZZ002: EFG INSIDE SPHERE 2 = -0.372527 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418956 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3116 0.3253 0.0161 0.3700 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.300361 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446372 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3484 0.3605 0.3464 0.1566 0.3756 :VZZ004: EFG INSIDE SPHERE 4 = 1.133323 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.390666336 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1782601197 = 26.1141251738 sum_i Sigma_oo(i)*n(i)/2= 81.5445775748 *n/2= 81.5752080217 :EORB -0.646339476832 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212848914 Ry :2S 001: 2S -59.140554915 Ry :2PP001: 2P* -50.842485776 Ry :2P 001: 2P -49.925085917 Ry :3S 001: 3S -5.805986500 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.775 0.000 0.000 -399.775 :1S 002: 1S -152.080358111 Ry :2S 002: 2S -11.709563552 Ry :2PP002: 2P* -8.114933502 Ry :2P 002: 2P -8.047618300 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507695749 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.801 0.000 0.000 -790.801 :1S 004: 1S -2844.631830197 Ry :2S 004: 2S -451.616020611 Ry :2PP004: 2P* -425.830322508 Ry :2P 004: 2P -395.464971910 Ry :3S 004: 3S -95.620928924 Ry :3PP004: 3P* -84.754966025 Ry :3P 004: 3P -78.836485002 Ry :3DD004: 3D* -59.814635632 Ry :3D 004: 3D -58.548478347 Ry :4S 004: 4S -18.327077478 Ry :4PP004: 4P* -14.330289146 Ry :4P 004: 4P -13.072552453 Ry :4DD004: 4D* -6.524213329 Ry :4D 004: 4D -6.306110790 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202329 0.000000 14883.117987 14889.320316 :RTO002: 2 12.227427 0.000000 2355.950180 2368.177607 :RTO003: 3 15.205130 0.000000 304.047038 319.252168 :RTO004: 4 321.398693 0.000000 350518.775259 350840.173952 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7198869 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662647 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059895 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189558 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435681 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305744 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661720 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060065 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189604 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435740 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000905 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000160 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000039 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000090 :DIS : CHARGE DISTANCE ( 0.0000905 for atom 1 spin 1) 0.0000298 :BIG check (qbig,qrms,qtot) 0.302D-04 0.327D-04 0.298D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73663 DISTAN 0.0000164 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0000265 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 138 :INFO : Reduction 0.7591 Expected 0.2062 Next 0.1092 All 0.8888 :INFO : Bounds 0.225D+00 0.200D+00 0.916D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.799 RED 0.759 PRED 0.206 NEXT 0.109 :INFO : DMIXM and Projections 0.200D+00 0.109D+00 :DIRP : |BROYD|= 0.107D-03 |PRATT|= 0.467D-04 ANGLE= 16.6 DEGREES :DIRB : |BROYD|= 0.243D-03 |PRATT|= 0.227D-03 ANGLE= 50.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305545 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661795 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060064 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189610 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435758 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554320 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.317 0.000 0.000 49.317 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.554 0.000 0.000 127.554 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.317 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.554 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.317000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.554000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE534:534. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51490E+00 :EFG001: EFG = 1.60596 *10**21 V / m**2 V20 TOT/SRF= 1.39080 -0.07420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80298 0.00000 0.00000 -0.80298 0.00000 0.00000 0.00000 -0.80298 0.00000 0.00000 -0.80298 0.00000 0.00000 0.00000 1.60596 0.00000 0.00000 1.60596 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.46379 *10**21 V / m**2 V20 TOT/SRF= -0.40166 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23190 0.00000 0.00000 0.23190 0.00000 0.00000 0.00000 0.23190 0.00000 0.00000 0.23190 0.00000 0.00000 0.00000 -0.46379 0.00000 0.00000 -0.46379 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66633E+00 :EFG003: EFG = 1.22316 *10**21 V / m**2 V20 TOT/SRF= 1.05929 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61158 0.00000 0.00000 -0.61158 0.00000 0.00000 0.00000 -0.61158 0.00000 0.00000 -0.61158 0.00000 0.00000 0.00000 1.22316 0.00000 0.00000 1.22316 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10430E+00 :EFG004: EFG = 1.13808 *10**21 V / m**2 V20 TOT/SRF= 0.98561 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56904 0.00000 0.00000 -0.56904 0.00000 0.00000 0.00000 -0.56904 0.00000 0.00000 -0.56904 0.00000 0.00000 0.00000 1.13808 0.00000 0.00000 1.13808 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.077 0.000 0.000 449.077 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.339 0.000 0.000 918.339 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693624E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693624E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813404E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813404E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748244E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748244E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125284E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125284E-02 :DEN : DENSITY INTEGRALS = -15949.675540 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22520 -0.39690 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61748 0.22520 -0.84268 v5,v5c,v5x -1.21136 -0.39690 -0.81445 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00384 -0.64522 v5,v5c,v5x 0.35862 1.00384 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190190 -3.3190190 -3.3139147 -3.3139147 -3.3052127 :EIG00006: -3.3040655 -1.6913983 -1.6739587 -0.7677810 -0.6601598 :EIG00011: -0.5030816 -0.5030816 -0.4783933 -0.4680576 -0.4680576 :EIG00016: -0.3797146 -0.2203785 -0.1126099 0.2689582 0.3084161 :EIG00021: 0.3147742 0.3307141 0.3307141 0.3433201 0.3433201 :EIG00026: 0.3572413 0.4005575 0.4062953 0.4062953 0.4522695 :EIG00031: 0.4522695 0.5168393 0.5499705 0.5807629 0.5848480 :EIG00036: 0.5848480 0.6047392 0.7367750 0.7876612 0.8005324 :EIG00041: 0.8005324 0.8124912 0.8748770 0.8802406 0.8894146 :EIG00046: 0.8894146 0.8989226 0.8989226 0.9007460 0.9023656 :EIG00051: 0.9107550 0.9107550 0.9147673 0.9195408 0.9241156 :EIG00056: 0.9241156 0.9551440 0.9734969 1.0001475 1.0324015 :EIG00061: 1.0558431 1.0891714 1.1239633 1.1239633 1.1248185 :EIG00066: 1.1300082 1.1300082 1.2249226 1.2981432 1.2981432 :EIG00071: 1.3102039 1.3895636 1.4508726 1.4508726 1.4801257 :EIG00076: 1.5033986 1.5182421 1.5731254 1.6778966 1.6778966 :EIG00081: 1.7018765 1.7509853 1.7509853 1.9063041 1.9477020 :EIG00086: 1.9477020 1.9626458 1.9909867 1.9909867 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383778 0.448571 2.00000000 :BAN00029: 29 0.400581 0.452722 2.00000000 :BAN00030: 30 0.424954 0.462595 2.00000000 :BAN00031: 31 0.452269 0.477668 2.00000000 :BAN00032: 32 0.464283 0.522745 2.00000000 :BAN00033: 33 0.491432 0.549970 2.00000000 :BAN00034: 34 0.492743 0.585296 1.99858768 :BAN00035: 35 0.520905 0.585296 1.99732504 :BAN00036: 36 0.530221 0.599182 1.77820181 :BAN00037: 37 0.550494 0.707928 0.12070596 :BAN00038: 38 0.551961 0.738323 0.10517952 :BAN00039: 39 0.627390 0.788654 0.00000000 :BAN00040: 40 0.627816 0.800532 0.00000000 :BAN00041: 41 0.791542 0.876963 0.00000000 :BAN00042: 42 0.812491 0.878132 0.00000000 :BAN00043: 43 0.856708 0.884127 0.00000000 Energy to separate low and high energystates: 0.16486 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08356 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867757 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3769 6.1087 0.0247 2.0967 4.2801 0.0000 1.2475 1.2960 1.0883 2.4768 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3175 0.4108 6.0182 0.5061 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.731524 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906929 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6884 0.0983 0.0102 0.5637 1.1247 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4304 0.0004 -1.9302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4136 1.6705 0.4121 0.0969 0.5000 0.0098 0.5064 :VZZ002: EFG INSIDE SPHERE 2 = -0.372635 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418958 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3116 0.3253 0.0161 0.3700 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.300350 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446372 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3484 0.3605 0.3464 0.1566 0.3756 :VZZ004: EFG INSIDE SPHERE 4 = 1.133268 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.390507913 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1782601197 = 26.1141251738 sum_i Sigma_oo(i)*n(i)/2= 81.5445775748 *n/2= 81.5752080217 :EORB -0.646339476832 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212841116 Ry :2S 001: 2S -59.140547163 Ry :2PP001: 2P* -50.842478011 Ry :2P 001: 2P -49.925078152 Ry :3S 001: 3S -5.805979931 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.758 0.000 0.000 -399.758 :1S 002: 1S -152.080352454 Ry :2S 002: 2S -11.709561569 Ry :2PP002: 2P* -8.114931212 Ry :2P 002: 2P -8.047616022 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507695112 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.787 0.000 0.000 -790.787 :1S 004: 1S -2844.631814125 Ry :2S 004: 2S -451.616006598 Ry :2PP004: 2P* -425.830308047 Ry :2P 004: 2P -395.464957608 Ry :3S 004: 3S -95.620918801 Ry :3PP004: 3P* -84.754955707 Ry :3P 004: 3P -78.836474888 Ry :3DD004: 3D* -59.814624983 Ry :3D 004: 3D -58.548467769 Ry :4S 004: 4S -18.327071855 Ry :4PP004: 4P* -14.330283680 Ry :4P 004: 4P -13.072547222 Ry :4DD004: 4D* -6.524208528 Ry :4D 004: 4D -6.306106066 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202331 0.000000 14883.117931 14889.320262 :RTO002: 2 12.227428 0.000000 2355.950157 2368.177585 :RTO003: 3 15.205128 0.000000 304.047036 319.252164 :RTO004: 4 321.398551 0.000000 350518.774689 350840.173239 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7199308 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662312 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059986 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189582 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435682 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305545 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661795 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060064 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189610 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435758 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000546 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000073 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000030 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000055 :DIS : CHARGE DISTANCE ( 0.0000546 for atom 1 spin 1) 0.0000176 :BIG check (qbig,qrms,qtot) 0.182D-04 0.196D-04 0.176D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73668 DISTAN 0.0000087 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0000159 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 139 :INFO : Reduction 0.5686 Expected 0.1092 Next 0.2079 All 0.5985 :INFO : Bounds 0.334D+00 0.200D+00 0.481D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.807 RED 0.569 PRED 0.109 NEXT 0.208 :INFO : DMIXM and Projections 0.200D+00 0.208D+00 :DIRP : |BROYD|= 0.386D-04 |PRATT|= 0.250D-04 ANGLE= 36.7 DEGREES :DIRB : |BROYD|= 0.108D-03 |PRATT|= 0.136D-03 ANGLE= 53.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305434 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661835 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060074 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189614 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435761 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554314 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.319 0.000 0.000 49.319 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.552 0.000 0.000 127.552 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.319 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.552 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.319000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.552000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE535:535. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51490E+00 :EFG001: EFG = 1.60619 *10**21 V / m**2 V20 TOT/SRF= 1.39100 -0.07420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80310 0.00000 0.00000 -0.80310 0.00000 0.00000 0.00000 -0.80310 0.00000 0.00000 -0.80310 0.00000 0.00000 0.00000 1.60619 0.00000 0.00000 1.60619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.46382 *10**21 V / m**2 V20 TOT/SRF= -0.40168 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23191 0.00000 0.00000 0.23191 0.00000 0.00000 0.00000 0.23191 0.00000 0.00000 0.23191 0.00000 0.00000 0.00000 -0.46382 0.00000 0.00000 -0.46382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66633E+00 :EFG003: EFG = 1.22316 *10**21 V / m**2 V20 TOT/SRF= 1.05929 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61158 0.00000 0.00000 -0.61158 0.00000 0.00000 0.00000 -0.61158 0.00000 0.00000 -0.61158 0.00000 0.00000 0.00000 1.22316 0.00000 0.00000 1.22316 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10430E+00 :EFG004: EFG = 1.13845 *10**21 V / m**2 V20 TOT/SRF= 0.98593 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56923 0.00000 0.00000 -0.56923 0.00000 0.00000 0.00000 -0.56923 0.00000 0.00000 -0.56923 0.00000 0.00000 0.00000 1.13845 0.00000 0.00000 1.13845 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.083 0.000 0.000 449.083 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.323 0.000 0.000 918.323 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693823E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693823E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813496E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813496E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748251E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748251E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125281E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125281E-02 :DEN : DENSITY INTEGRALS = -15949.675776 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22520 -0.39690 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61748 0.22520 -0.84268 v5,v5c,v5x -1.21136 -0.39690 -0.81445 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00384 -0.64522 v5,v5c,v5x 0.35862 1.00384 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190155 -3.3190155 -3.3139112 -3.3139112 -3.3052108 :EIG00006: -3.3040636 -1.6913988 -1.6739592 -0.7677817 -0.6601604 :EIG00011: -0.5030822 -0.5030822 -0.4783939 -0.4680582 -0.4680582 :EIG00016: -0.3797150 -0.2203781 -0.1126094 0.2689585 0.3084169 :EIG00021: 0.3147736 0.3307135 0.3307135 0.3433213 0.3433213 :EIG00026: 0.3572418 0.4005602 0.4062961 0.4062961 0.4522690 :EIG00031: 0.4522690 0.5168406 0.5499737 0.5807640 0.5848497 :EIG00036: 0.5848497 0.6047425 0.7367752 0.7876612 0.8005336 :EIG00041: 0.8005336 0.8124909 0.8748788 0.8802402 0.8894143 :EIG00046: 0.8894143 0.8989224 0.8989224 0.9007457 0.9023654 :EIG00051: 0.9107547 0.9107547 0.9147672 0.9195406 0.9241154 :EIG00056: 0.9241154 0.9551436 0.9734969 1.0001472 1.0324014 :EIG00061: 1.0558426 1.0891715 1.1239634 1.1239634 1.1248184 :EIG00066: 1.1300080 1.1300080 1.2249224 1.2981432 1.2981432 :EIG00071: 1.3102037 1.3895635 1.4508726 1.4508726 1.4801266 :EIG00076: 1.5033987 1.5182424 1.5731252 1.6778968 1.6778968 :EIG00081: 1.7018767 1.7509852 1.7509852 1.9063040 1.9477020 :EIG00086: 1.9477020 1.9626457 1.9909867 1.9909867 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383778 0.448572 2.00000000 :BAN00029: 29 0.400584 0.452722 2.00000000 :BAN00030: 30 0.424954 0.462596 2.00000000 :BAN00031: 31 0.452269 0.477670 2.00000000 :BAN00032: 32 0.464285 0.522746 2.00000000 :BAN00033: 33 0.491434 0.549974 2.00000000 :BAN00034: 34 0.492745 0.585298 1.99858700 :BAN00035: 35 0.520907 0.585298 1.99732354 :BAN00036: 36 0.530222 0.599183 1.77820549 :BAN00037: 37 0.550495 0.707929 0.12070499 :BAN00038: 38 0.551963 0.738323 0.10517898 :BAN00039: 39 0.627393 0.788655 0.00000000 :BAN00040: 40 0.627819 0.800534 0.00000000 :BAN00041: 41 0.791543 0.876963 0.00000000 :BAN00042: 42 0.812491 0.878131 0.00000000 :BAN00043: 43 0.856708 0.884127 0.00000000 Energy to separate low and high energystates: 0.16486 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08357 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867741 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3769 6.1086 0.0247 2.0967 4.2801 0.0000 1.2475 1.2960 1.0883 2.4768 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3175 0.4108 6.0182 0.5061 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.731157 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906932 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6884 0.0983 0.0102 0.5637 1.1247 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4304 0.0004 -1.9302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4136 1.6705 0.4121 0.0969 0.5000 0.0098 0.5064 :VZZ002: EFG INSIDE SPHERE 2 = -0.372661 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418959 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3116 0.3253 0.0161 0.3700 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.300344 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446374 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3484 0.3605 0.3464 0.1566 0.3756 :VZZ004: EFG INSIDE SPHERE 4 = 1.133255 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.390453257 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1782601197 = 26.1141251738 sum_i Sigma_oo(i)*n(i)/2= 81.5445775748 *n/2= 81.5752080217 :EORB -0.646339476832 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212837972 Ry :2S 001: 2S -59.140543749 Ry :2PP001: 2P* -50.842474620 Ry :2P 001: 2P -49.925074760 Ry :3S 001: 3S -5.805976882 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.763 0.000 0.000 -399.763 :1S 002: 1S -152.080349796 Ry :2S 002: 2S -11.709560204 Ry :2PP002: 2P* -8.114929739 Ry :2P 002: 2P -8.047614555 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507695722 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.771 0.000 0.000 -790.771 :1S 004: 1S -2844.631812084 Ry :2S 004: 2S -451.616004949 Ry :2PP004: 2P* -425.830306313 Ry :2P 004: 2P -395.464955903 Ry :3S 004: 3S -95.620917878 Ry :3PP004: 3P* -84.754954748 Ry :3P 004: 3P -78.836473966 Ry :3DD004: 3D* -59.814623963 Ry :3D 004: 3D -58.548466763 Ry :4S 004: 4S -18.327071685 Ry :4PP004: 4P* -14.330283534 Ry :4P 004: 4P -13.072547114 Ry :4DD004: 4D* -6.524208487 Ry :4D 004: 4D -6.306106036 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202331 0.000000 14883.117876 14889.320207 :RTO002: 2 12.227425 0.000000 2355.950152 2368.177577 :RTO003: 3 15.205128 0.000000 304.047035 319.252164 :RTO004: 4 321.398543 0.000000 350518.774579 350840.173122 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7199512 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662152 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060016 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189593 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435698 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305434 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661835 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060074 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189614 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435761 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000375 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000053 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000025 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000050 :DIS : CHARGE DISTANCE ( 0.0000375 for atom 1 spin 1) 0.0000126 :BIG check (qbig,qrms,qtot) 0.125D-04 0.135D-04 0.126D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73668 DISTAN 0.0000067 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0000111 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 140 :INFO : Reduction 0.7315 Expected 0.2079 Next 0.3025 All 0.6991 :INFO : Bounds 0.286D+00 0.200D+00 0.331D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.789 RED 0.731 PRED 0.208 NEXT 0.302 :INFO : DMIXM and Projections 0.200D+00 0.302D+00 :DIRP : |BROYD|= 0.716D-04 |PRATT|= 0.190D-04 ANGLE= 34.9 DEGREES :DIRB : |BROYD|= 0.208D-03 |PRATT|= 0.949D-04 ANGLE= 50.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305292 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661886 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060090 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189619 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435759 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554312 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.320 0.000 0.000 49.320 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.552 0.000 0.000 127.552 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.320 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.552 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.320000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.552000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE536:536. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51490E+00 :EFG001: EFG = 1.60689 *10**21 V / m**2 V20 TOT/SRF= 1.39160 -0.07419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80344 0.00000 0.00000 -0.80344 0.00000 0.00000 0.00000 -0.80344 0.00000 0.00000 -0.80344 0.00000 0.00000 0.00000 1.60689 0.00000 0.00000 1.60689 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.46378 *10**21 V / m**2 V20 TOT/SRF= -0.40165 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23189 0.00000 0.00000 0.23189 0.00000 0.00000 0.00000 0.23189 0.00000 0.00000 0.23189 0.00000 0.00000 0.00000 -0.46378 0.00000 0.00000 -0.46378 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66633E+00 :EFG003: EFG = 1.22319 *10**21 V / m**2 V20 TOT/SRF= 1.05931 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61159 0.00000 0.00000 -0.61159 0.00000 0.00000 0.00000 -0.61159 0.00000 0.00000 -0.61159 0.00000 0.00000 0.00000 1.22319 0.00000 0.00000 1.22319 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10430E+00 :EFG004: EFG = 1.13911 *10**21 V / m**2 V20 TOT/SRF= 0.98650 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56956 0.00000 0.00000 -0.56956 0.00000 0.00000 0.00000 -0.56956 0.00000 0.00000 -0.56956 0.00000 0.00000 0.00000 1.13911 0.00000 0.00000 1.13911 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.072 0.000 0.000 449.072 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.302 0.000 0.000 918.302 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694180E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694180E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813699E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813699E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748266E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748266E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125278E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125278E-02 :DEN : DENSITY INTEGRALS = -15949.676006 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22520 -0.39690 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61748 0.22520 -0.84268 v5,v5c,v5x -1.21135 -0.39690 -0.81445 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00384 -0.64522 v5,v5c,v5x 0.35862 1.00384 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190085 -3.3190085 -3.3139042 -3.3139042 -3.3052074 :EIG00006: -3.3040602 -1.6913999 -1.6739602 -0.7677827 -0.6601614 :EIG00011: -0.5030831 -0.5030831 -0.4783950 -0.4680591 -0.4680591 :EIG00016: -0.3797159 -0.2203771 -0.1126082 0.2689591 0.3084182 :EIG00021: 0.3147726 0.3307128 0.3307128 0.3433236 0.3433236 :EIG00026: 0.3572430 0.4005655 0.4062978 0.4062978 0.4522683 :EIG00031: 0.4522683 0.5168431 0.5499801 0.5807660 0.5848530 :EIG00036: 0.5848530 0.6047492 0.7367755 0.7876613 0.8005359 :EIG00041: 0.8005359 0.8124901 0.8748825 0.8802391 0.8894133 :EIG00046: 0.8894133 0.8989212 0.8989212 0.9007447 0.9023645 :EIG00051: 0.9107536 0.9107536 0.9147672 0.9195395 0.9241144 :EIG00056: 0.9241144 0.9551428 0.9734963 1.0001467 1.0324007 :EIG00061: 1.0558418 1.0891717 1.1239636 1.1239636 1.1248180 :EIG00066: 1.1300076 1.1300076 1.2249224 1.2981432 1.2981432 :EIG00071: 1.3102033 1.3895635 1.4508728 1.4508728 1.4801285 :EIG00076: 1.5033992 1.5182429 1.5731250 1.6778974 1.6778974 :EIG00081: 1.7018773 1.7509852 1.7509852 1.9063039 1.9477021 :EIG00086: 1.9477021 1.9626457 1.9909868 1.9909868 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383778 0.448574 2.00000000 :BAN00029: 29 0.400589 0.452721 2.00000000 :BAN00030: 30 0.424954 0.462600 2.00000000 :BAN00031: 31 0.452268 0.477675 2.00000000 :BAN00032: 32 0.464288 0.522749 2.00000000 :BAN00033: 33 0.491436 0.549980 2.00000000 :BAN00034: 34 0.492749 0.585301 1.99858548 :BAN00035: 35 0.520912 0.585301 1.99732017 :BAN00036: 36 0.530226 0.599185 1.77821466 :BAN00037: 37 0.550499 0.707931 0.12070238 :BAN00038: 38 0.551966 0.738324 0.10517731 :BAN00039: 39 0.627398 0.788656 0.00000000 :BAN00040: 40 0.627824 0.800536 0.00000000 :BAN00041: 41 0.791545 0.876962 0.00000000 :BAN00042: 42 0.812490 0.878131 0.00000000 :BAN00043: 43 0.856708 0.884126 0.00000000 Energy to separate low and high energystates: 0.16486 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08357 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65487 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867710 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3769 6.1086 0.0247 2.0967 4.2801 0.0000 1.2475 1.2960 1.0883 2.4768 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3175 0.4108 6.0181 0.5061 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.730392 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906939 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6884 0.0983 0.0102 0.5637 1.1247 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4304 0.0004 -1.9302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4136 1.6706 0.4121 0.0969 0.5000 0.0098 0.5064 :VZZ002: EFG INSIDE SPHERE 2 = -0.372736 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418961 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3116 0.3253 0.0161 0.3700 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.300331 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446378 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3484 0.3605 0.3464 0.1566 0.3756 :VZZ004: EFG INSIDE SPHERE 4 = 1.133217 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.390337618 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1782601197 = 26.1141251738 sum_i Sigma_oo(i)*n(i)/2= 81.5445775748 *n/2= 81.5752080217 :EORB -0.646339476832 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212830619 Ry :2S 001: 2S -59.140535947 Ry :2PP001: 2P* -50.842466832 Ry :2P 001: 2P -49.925066971 Ry :3S 001: 3S -5.805970806 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.750 0.000 0.000 -399.750 :1S 002: 1S -152.080346269 Ry :2S 002: 2S -11.709558075 Ry :2PP002: 2P* -8.114927489 Ry :2P 002: 2P -8.047612310 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507696967 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.751 0.000 0.000 -790.751 :1S 004: 1S -2844.631812955 Ry :2S 004: 2S -451.616005949 Ry :2PP004: 2P* -425.830307285 Ry :2P 004: 2P -395.464956885 Ry :3S 004: 3S -95.620919047 Ry :3PP004: 3P* -84.754955910 Ry :3P 004: 3P -78.836475133 Ry :3DD004: 3D* -59.814625114 Ry :3D 004: 3D -58.548467916 Ry :4S 004: 4S -18.327072853 Ry :4PP004: 4P* -14.330284699 Ry :4P 004: 4P -13.072548276 Ry :4DD004: 4D* -6.524209641 Ry :4D 004: 4D -6.306107190 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202333 0.000000 14883.117785 14889.320118 :RTO002: 2 12.227420 0.000000 2355.950149 2368.177569 :RTO003: 3 15.205129 0.000000 304.047036 319.252165 :RTO004: 4 321.398575 0.000000 350518.774611 350840.173186 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7199898 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661840 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060080 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189610 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435736 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305292 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661886 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060090 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189619 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435759 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000080 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000019 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000010 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000032 :DIS : CHARGE DISTANCE ( 0.0000080 for atom 1 spin 1) 0.0000035 :BIG check (qbig,qrms,qtot) 0.268D-05 0.316D-05 0.354D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73668 DISTAN 0.0000040 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0000022 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.350D+01 :INFO : Number of Memory Steps 8 Skipping 141 :INFO : Reduction 0.4431 Expected 0.3025 Next 0.3296 All 0.2266 :INFO : Bounds 0.400D+00 0.200D+00 0.303D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.497 RED 0.443 PRED 0.302 NEXT 0.330 :INFO : DMIXM and Projections 0.200D+00 0.330D+00 :DIRP : |BROYD|= 0.364D-04 |PRATT|= 0.104D-04 ANGLE= 6.0 DEGREES :DIRB : |BROYD|= 0.688D-04 |PRATT|= 0.214D-04 ANGLE= 16.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305396 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661847 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060091 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189614 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435751 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554306 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.322 0.000 0.000 49.322 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.551 0.000 0.000 127.551 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.322 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.551 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.322000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.551000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE537:537. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51490E+00 :EFG001: EFG = 1.60722 *10**21 V / m**2 V20 TOT/SRF= 1.39189 -0.07419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80361 0.00000 0.00000 -0.80361 0.00000 0.00000 0.00000 -0.80361 0.00000 0.00000 -0.80361 0.00000 0.00000 0.00000 1.60722 0.00000 0.00000 1.60722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.46364 *10**21 V / m**2 V20 TOT/SRF= -0.40152 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23182 0.00000 0.00000 0.23182 0.00000 0.00000 0.00000 0.23182 0.00000 0.00000 0.23182 0.00000 0.00000 0.00000 -0.46364 0.00000 0.00000 -0.46364 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66633E+00 :EFG003: EFG = 1.22322 *10**21 V / m**2 V20 TOT/SRF= 1.05934 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61161 0.00000 0.00000 -0.61161 0.00000 0.00000 0.00000 -0.61161 0.00000 0.00000 -0.61161 0.00000 0.00000 0.00000 1.22322 0.00000 0.00000 1.22322 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10430E+00 :EFG004: EFG = 1.13907 *10**21 V / m**2 V20 TOT/SRF= 0.98646 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56954 0.00000 0.00000 -0.56954 0.00000 0.00000 0.00000 -0.56954 0.00000 0.00000 -0.56954 0.00000 0.00000 0.00000 1.13907 0.00000 0.00000 1.13907 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.039 0.000 0.000 449.039 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.323 0.000 0.000 918.323 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694148E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694148E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813753E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813753E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748268E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748268E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125279E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125279E-02 :DEN : DENSITY INTEGRALS = -15949.675765 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22520 -0.39690 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61748 0.22520 -0.84268 v5,v5c,v5x -1.21135 -0.39690 -0.81445 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00384 -0.64522 v5,v5c,v5x 0.35862 1.00384 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190083 -3.3190083 -3.3139039 -3.3139039 -3.3052074 :EIG00006: -3.3040602 -1.6913997 -1.6739601 -0.7677823 -0.6601609 :EIG00011: -0.5030828 -0.5030828 -0.4783948 -0.4680588 -0.4680588 :EIG00016: -0.3797156 -0.2203768 -0.1126079 0.2689594 0.3084181 :EIG00021: 0.3147731 0.3307133 0.3307133 0.3433238 0.3433238 :EIG00026: 0.3572433 0.4005657 0.4062981 0.4062981 0.4522687 :EIG00031: 0.4522687 0.5168431 0.5499804 0.5807660 0.5848532 :EIG00036: 0.5848532 0.6047494 0.7367755 0.7876614 0.8005360 :EIG00041: 0.8005360 0.8124900 0.8748830 0.8802387 0.8894128 :EIG00046: 0.8894128 0.8989207 0.8989207 0.9007442 0.9023641 :EIG00051: 0.9107530 0.9107530 0.9147675 0.9195389 0.9241139 :EIG00056: 0.9241139 0.9551432 0.9734959 1.0001468 1.0324004 :EIG00061: 1.0558422 1.0891721 1.1239637 1.1239637 1.1248180 :EIG00066: 1.1300079 1.1300079 1.2249228 1.2981434 1.2981434 :EIG00071: 1.3102037 1.3895637 1.4508731 1.4508731 1.4801288 :EIG00076: 1.5033995 1.5182428 1.5731252 1.6778976 1.6778976 :EIG00081: 1.7018778 1.7509855 1.7509855 1.9063040 1.9477024 :EIG00086: 1.9477024 1.9626460 1.9909871 1.9909871 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383778 0.448574 2.00000000 :BAN00029: 29 0.400589 0.452721 2.00000000 :BAN00030: 30 0.424954 0.462600 2.00000000 :BAN00031: 31 0.452269 0.477675 2.00000000 :BAN00032: 32 0.464288 0.522749 2.00000000 :BAN00033: 33 0.491436 0.549980 2.00000000 :BAN00034: 34 0.492749 0.585301 1.99858526 :BAN00035: 35 0.520912 0.585301 1.99731965 :BAN00036: 36 0.530226 0.599185 1.77821726 :BAN00037: 37 0.550499 0.707931 0.12070137 :BAN00038: 38 0.551967 0.738324 0.10517646 :BAN00039: 39 0.627398 0.788656 0.00000000 :BAN00040: 40 0.627824 0.800536 0.00000000 :BAN00041: 41 0.791545 0.876962 0.00000000 :BAN00042: 42 0.812490 0.878130 0.00000000 :BAN00043: 43 0.856707 0.884126 0.00000000 Energy to separate low and high energystates: 0.16486 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08357 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867402 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3769 6.1083 0.0247 2.0968 4.2802 0.0000 1.2425 1.2969 1.0882 2.4806 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4010 0.3176 0.4110 6.0178 0.5061 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.848022 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906975 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6884 0.0983 0.0102 0.5637 1.1247 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4304 0.0004 -1.9302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4134 1.6706 0.4120 0.0969 0.5001 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.371913 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418957 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3953 4.3116 0.3253 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.301529 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446418 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3482 0.3605 0.3463 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.138134 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.390558047 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1617035512 = 26.112108263 sum_i Sigma_oo(i)*n(i)/2= 81.5319587366 *n/2= 81.5802800918 :EORB -0.64951882834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212830326 Ry :2S 001: 2S -59.140534880 Ry :2PP001: 2P* -50.842465828 Ry :2P 001: 2P -49.925065962 Ry :3S 001: 3S -5.805970592 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.719 0.000 0.000 -399.719 :1S 002: 1S -152.080347618 Ry :2S 002: 2S -11.709558207 Ry :2PP002: 2P* -8.114927715 Ry :2P 002: 2P -8.047612532 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507696968 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.772 0.000 0.000 -790.772 :1S 004: 1S -2844.631818285 Ry :2S 004: 2S -451.616010595 Ry :2PP004: 2P* -425.830312083 Ry :2P 004: 2P -395.464961629 Ry :3S 004: 3S -95.620922328 Ry :3PP004: 3P* -84.754959259 Ry :3P 004: 3P -78.836478409 Ry :3DD004: 3D* -59.814628582 Ry :3D 004: 3D -58.548471359 Ry :4S 004: 4S -18.327074465 Ry :4PP004: 4P* -14.330286250 Ry :4P 004: 4P -13.072549737 Ry :4DD004: 4D* -6.524210939 Ry :4D 004: 4D -6.306108459 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201445 0.000000 14883.117830 14889.319275 :RTO002: 2 12.227496 0.000000 2355.950156 2368.177652 :RTO003: 3 15.205130 0.000000 304.047036 319.252167 :RTO004: 4 321.399008 0.000000 350518.774898 350840.173906 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7204616 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8658762 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060442 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189571 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436134 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305396 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661847 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060091 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189614 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435751 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002563 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000450 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000042 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000273 :DIS : CHARGE DISTANCE ( 0.0002563 for atom 1 spin 1) 0.0000832 :BIG check (qbig,qrms,qtot) 0.854D-04 0.925D-04 0.832D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73671 DISTAN 0.0002235 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0003788 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 142 :INFO : Reduction 126.2238 Expected 0.3296 Next 0.0106 All 150.1639 :INFO : Bounds 0.100D+00 0.200D+00 0.946D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.545 RED 126.224 PRED 0.330 NEXT 0.011 :INFO : DMIXM and Projections 0.100D+00 0.106D-01 :DIRP : |BROYD|= 0.500D-04 |PRATT|= 0.297D-03 ANGLE= 122.8 DEGREES :DIRB : |BROYD|= 0.141D-03 |PRATT|= 0.162D-02 ANGLE= 130.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305275 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661882 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060101 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189616 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435763 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.557724 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.320 0.000 0.000 49.320 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.551 0.000 0.000 127.551 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.320 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.551 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.320000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.551000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE538:538. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51490E+00 :EFG001: EFG = 1.60640 *10**21 V / m**2 V20 TOT/SRF= 1.39118 -0.07419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80320 0.00000 0.00000 -0.80320 0.00000 0.00000 0.00000 -0.80320 0.00000 0.00000 -0.80320 0.00000 0.00000 0.00000 1.60640 0.00000 0.00000 1.60640 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.46379 *10**21 V / m**2 V20 TOT/SRF= -0.40165 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23189 0.00000 0.00000 0.23189 0.00000 0.00000 0.00000 0.23189 0.00000 0.00000 0.23189 0.00000 0.00000 0.00000 -0.46379 0.00000 0.00000 -0.46379 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66633E+00 :EFG003: EFG = 1.22319 *10**21 V / m**2 V20 TOT/SRF= 1.05932 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61160 0.00000 0.00000 -0.61160 0.00000 0.00000 0.00000 -0.61160 0.00000 0.00000 -0.61160 0.00000 0.00000 0.00000 1.22319 0.00000 0.00000 1.22319 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10430E+00 :EFG004: EFG = 1.13891 *10**21 V / m**2 V20 TOT/SRF= 0.98633 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56946 0.00000 0.00000 -0.56946 0.00000 0.00000 0.00000 -0.56946 0.00000 0.00000 -0.56946 0.00000 0.00000 0.00000 1.13891 0.00000 0.00000 1.13891 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.079 0.000 0.000 449.079 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.280 0.000 0.000 918.280 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694104E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694104E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813594E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813594E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748255E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748255E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125277E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125277E-02 :DEN : DENSITY INTEGRALS = -15949.676102 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22520 -0.39690 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61748 0.22520 -0.84268 v5,v5c,v5x -1.21135 -0.39690 -0.81445 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00384 -0.64522 v5,v5c,v5x 0.35862 1.00384 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190083 -3.3190083 -3.3139040 -3.3139040 -3.3052056 :EIG00006: -3.3040584 -1.6913992 -1.6739596 -0.7677821 -0.6601607 :EIG00011: -0.5030825 -0.5030825 -0.4783945 -0.4680585 -0.4680585 :EIG00016: -0.3797154 -0.2203778 -0.1126087 0.2689592 0.3084181 :EIG00021: 0.3147733 0.3307133 0.3307133 0.3433235 0.3433235 :EIG00026: 0.3572429 0.4005650 0.4062975 0.4062975 0.4522689 :EIG00031: 0.4522689 0.5168439 0.5499797 0.5807667 0.5848533 :EIG00036: 0.5848533 0.6047490 0.7367754 0.7876617 0.8005361 :EIG00041: 0.8005361 0.8124904 0.8748821 0.8802398 0.8894139 :EIG00046: 0.8894139 0.8989217 0.8989217 0.9007452 0.9023650 :EIG00051: 0.9107541 0.9107541 0.9147670 0.9195401 0.9241150 :EIG00056: 0.9241150 0.9551434 0.9734967 1.0001471 1.0324010 :EIG00061: 1.0558424 1.0891718 1.1239635 1.1239635 1.1248183 :EIG00066: 1.1300077 1.1300077 1.2249227 1.2981433 1.2981433 :EIG00071: 1.3102036 1.3895634 1.4508727 1.4508727 1.4801281 :EIG00076: 1.5033987 1.5182427 1.5731251 1.6778972 1.6778972 :EIG00081: 1.7018768 1.7509854 1.7509854 1.9063040 1.9477023 :EIG00086: 1.9477023 1.9626455 1.9909866 1.9909866 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383778 0.448574 2.00000000 :BAN00029: 29 0.400589 0.452722 2.00000000 :BAN00030: 30 0.424954 0.462600 2.00000000 :BAN00031: 31 0.452269 0.477675 2.00000000 :BAN00032: 32 0.464288 0.522749 2.00000000 :BAN00033: 33 0.491436 0.549980 2.00000000 :BAN00034: 34 0.492749 0.585301 1.99858582 :BAN00035: 35 0.520912 0.585301 1.99732098 :BAN00036: 36 0.530226 0.599186 1.77820862 :BAN00037: 37 0.550498 0.707931 0.12070478 :BAN00038: 38 0.551966 0.738324 0.10517980 :BAN00039: 39 0.627398 0.788657 0.00000000 :BAN00040: 40 0.627824 0.800536 0.00000000 :BAN00041: 41 0.791545 0.876963 0.00000000 :BAN00042: 42 0.812490 0.878131 0.00000000 :BAN00043: 43 0.856708 0.884127 0.00000000 Energy to separate low and high energystates: 0.16486 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08357 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867397 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3769 6.1083 0.0247 2.0968 4.2802 0.0000 1.2425 1.2969 1.0882 2.4806 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4010 0.3176 0.4110 6.0178 0.5061 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.848508 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906977 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6884 0.0983 0.0102 0.5637 1.1247 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4304 0.0004 -1.9302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4134 1.6706 0.4120 0.0969 0.5001 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.371858 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418957 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3953 4.3116 0.3253 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.301540 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446417 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3482 0.3605 0.3463 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.138167 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.390552233 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1617035512 = 26.112108263 sum_i Sigma_oo(i)*n(i)/2= 81.5319587366 *n/2= 81.5802800918 :EORB -0.64951882834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212826378 Ry :2S 001: 2S -59.140532662 Ry :2PP001: 2P* -50.842463400 Ry :2P 001: 2P -49.925063553 Ry :3S 001: 3S -5.805969976 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.753 0.000 0.000 -399.753 :1S 002: 1S -152.080347042 Ry :2S 002: 2S -11.709558341 Ry :2PP002: 2P* -8.114927798 Ry :2P 002: 2P -8.047612617 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507696725 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.732 0.000 0.000 -790.732 :1S 004: 1S -2844.631813701 Ry :2S 004: 2S -451.616006415 Ry :2PP004: 2P* -425.830307812 Ry :2P 004: 2P -395.464957390 Ry :3S 004: 3S -95.620919019 Ry :3PP004: 3P* -84.754955906 Ry :3P 004: 3P -78.836475106 Ry :3DD004: 3D* -59.814625151 Ry :3D 004: 3D -58.548467944 Ry :4S 004: 4S -18.327072420 Ry :4PP004: 4P* -14.330284257 Ry :4P 004: 4P -13.072547818 Ry :4DD004: 4D* -6.524209161 Ry :4D 004: 4D -6.306106704 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201447 0.000000 14883.117739 14889.319186 :RTO002: 2 12.227496 0.000000 2355.950150 2368.177646 :RTO003: 3 15.205130 0.000000 304.047036 319.252166 :RTO004: 4 321.398953 0.000000 350518.774644 350840.173597 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7204703 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8658706 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060458 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189572 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436127 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305275 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661882 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060101 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189616 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435763 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002640 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000460 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000044 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000266 :DIS : CHARGE DISTANCE ( 0.0002640 for atom 1 spin 1) 0.0000852 :BIG check (qbig,qrms,qtot) 0.880D-04 0.952D-04 0.852D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73667 DISTAN 0.0002258 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0003815 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 143 :INFO : Reduction 1.0088 Expected 0.0106 Next 0.0089 All 1.0073 :INFO : Bounds 0.993D-01 0.200D+00 0.113D+02 0.993D-01 :DIRM : MEMORY 8/8 RESCALE 3.563 RED 1.009 PRED 0.011 NEXT 0.009 :INFO : DMIXM and Projections 0.993D-01 0.887D-02 :DIRP : |BROYD|= 0.521D-04 |PRATT|= 0.300D-03 ANGLE= 48.2 DEGREES :DIRB : |BROYD|= 0.121D-03 |PRATT|= 0.162D-02 ANGLE= 38.1 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305372 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661866 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060086 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189610 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435752 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.557723 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.326 0.000 0.000 49.326 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.548 0.000 0.000 127.548 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.326 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.548 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.326000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.548000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE539:539. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51490E+00 :EFG001: EFG = 1.60729 *10**21 V / m**2 V20 TOT/SRF= 1.39195 -0.07419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80364 0.00000 0.00000 -0.80364 0.00000 0.00000 0.00000 -0.80364 0.00000 0.00000 -0.80364 0.00000 0.00000 0.00000 1.60729 0.00000 0.00000 1.60729 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.46364 *10**21 V / m**2 V20 TOT/SRF= -0.40152 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23182 0.00000 0.00000 0.23182 0.00000 0.00000 0.00000 0.23182 0.00000 0.00000 0.23182 0.00000 0.00000 0.00000 -0.46364 0.00000 0.00000 -0.46364 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66633E+00 :EFG003: EFG = 1.22322 *10**21 V / m**2 V20 TOT/SRF= 1.05934 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61161 0.00000 0.00000 -0.61161 0.00000 0.00000 0.00000 -0.61161 0.00000 0.00000 -0.61161 0.00000 0.00000 0.00000 1.22322 0.00000 0.00000 1.22322 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10430E+00 :EFG004: EFG = 1.13926 *10**21 V / m**2 V20 TOT/SRF= 0.98663 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56963 0.00000 0.00000 -0.56963 0.00000 0.00000 0.00000 -0.56963 0.00000 0.00000 -0.56963 0.00000 0.00000 0.00000 1.13926 0.00000 0.00000 1.13926 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.041 0.000 0.000 449.041 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.328 0.000 0.000 918.328 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694216E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694216E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813771E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813771E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748276E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748276E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125279E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125279E-02 :DEN : DENSITY INTEGRALS = -15949.675834 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22520 -0.39690 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61748 0.22520 -0.84268 v5,v5c,v5x -1.21135 -0.39690 -0.81445 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00384 -0.64522 v5,v5c,v5x 0.35862 1.00384 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190081 -3.3190081 -3.3139037 -3.3139037 -3.3052070 :EIG00006: -3.3040598 -1.6913999 -1.6739603 -0.7677831 -0.6601620 :EIG00011: -0.5030831 -0.5030831 -0.4783950 -0.4680591 -0.4680591 :EIG00016: -0.3797160 -0.2203768 -0.1126079 0.2689590 0.3084182 :EIG00021: 0.3147722 0.3307125 0.3307125 0.3433239 0.3433239 :EIG00026: 0.3572429 0.4005660 0.4062981 0.4062981 0.4522678 :EIG00031: 0.4522678 0.5168434 0.5499805 0.5807662 0.5848534 :EIG00036: 0.5848534 0.6047496 0.7367754 0.7876614 0.8005361 :EIG00041: 0.8005361 0.8124900 0.8748830 0.8802387 0.8894129 :EIG00046: 0.8894129 0.8989208 0.8989208 0.9007443 0.9023641 :EIG00051: 0.9107531 0.9107531 0.9147676 0.9195390 0.9241140 :EIG00056: 0.9241140 0.9551429 0.9734960 1.0001466 1.0324004 :EIG00061: 1.0558419 1.0891719 1.1239636 1.1239636 1.1248177 :EIG00066: 1.1300076 1.1300076 1.2249225 1.2981432 1.2981432 :EIG00071: 1.3102034 1.3895636 1.4508730 1.4508730 1.4801289 :EIG00076: 1.5033996 1.5182428 1.5731251 1.6778976 1.6778976 :EIG00081: 1.7018778 1.7509851 1.7509851 1.9063039 1.9477022 :EIG00086: 1.9477022 1.9626460 1.9909871 1.9909871 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383778 0.448574 2.00000000 :BAN00029: 29 0.400590 0.452721 2.00000000 :BAN00030: 30 0.424953 0.462600 2.00000000 :BAN00031: 31 0.452268 0.477676 2.00000000 :BAN00032: 32 0.464288 0.522749 2.00000000 :BAN00033: 33 0.491436 0.549981 2.00000000 :BAN00034: 34 0.492749 0.585301 1.99858517 :BAN00035: 35 0.520912 0.585301 1.99731944 :BAN00036: 36 0.530226 0.599185 1.77821672 :BAN00037: 37 0.550499 0.707931 0.12070175 :BAN00038: 38 0.551967 0.738324 0.10517692 :BAN00039: 39 0.627398 0.788656 0.00000000 :BAN00040: 40 0.627824 0.800536 0.00000000 :BAN00041: 41 0.791545 0.876962 0.00000000 :BAN00042: 42 0.812490 0.878130 0.00000000 :BAN00043: 43 0.856707 0.884126 0.00000000 Energy to separate low and high energystates: 0.16486 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08357 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867400 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3769 6.1083 0.0247 2.0968 4.2802 0.0000 1.2425 1.2969 1.0882 2.4806 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4010 0.3176 0.4110 6.0178 0.5061 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.848097 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906976 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6884 0.0983 0.0102 0.5637 1.1247 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4304 0.0004 -1.9302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4134 1.6706 0.4120 0.0969 0.5001 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.371912 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418959 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3953 4.3116 0.3253 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.301525 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446417 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3482 0.3605 0.3464 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.138137 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.390570333 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1617035512 = 26.112108263 sum_i Sigma_oo(i)*n(i)/2= 81.5319587366 *n/2= 81.5802800918 :EORB -0.64951882834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212830153 Ry :2S 001: 2S -59.140535229 Ry :2PP001: 2P* -50.842466147 Ry :2P 001: 2P -49.925066283 Ry :3S 001: 3S -5.805970365 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.720 0.000 0.000 -399.720 :1S 002: 1S -152.080348224 Ry :2S 002: 2S -11.709558732 Ry :2PP002: 2P* -8.114928248 Ry :2P 002: 2P -8.047613063 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507698847 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.775 0.000 0.000 -790.775 :1S 004: 1S -2844.631816035 Ry :2S 004: 2S -451.616008678 Ry :2PP004: 2P* -425.830310093 Ry :2P 004: 2P -395.464959665 Ry :3S 004: 3S -95.620921051 Ry :3PP004: 3P* -84.754957950 Ry :3P 004: 3P -78.836477134 Ry :3DD004: 3D* -59.814627218 Ry :3D 004: 3D -58.548470007 Ry :4S 004: 4S -18.327073930 Ry :4PP004: 4P* -14.330285742 Ry :4P 004: 4P -13.072549267 Ry :4DD004: 4D* -6.524210539 Ry :4D 004: 4D -6.306108071 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201444 0.000000 14883.117829 14889.319272 :RTO002: 2 12.227498 0.000000 2355.950156 2368.177654 :RTO003: 3 15.205133 0.000000 304.047037 319.252170 :RTO004: 4 321.398980 0.000000 350518.774796 350840.173776 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7204606 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8658743 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060449 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189595 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436127 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305372 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661866 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060086 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189610 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435752 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002579 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000454 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000015 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000270 :DIS : CHARGE DISTANCE ( 0.0002579 for atom 1 spin 1) 0.0000830 :BIG check (qbig,qrms,qtot) 0.860D-04 0.931D-04 0.830D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73670 DISTAN 0.0002230 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0003788 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 144 :INFO : Reduction 0.9902 Expected 0.0089 Next 0.0088 All 0.9927 :INFO : Bounds 0.100D+00 0.200D+00 0.113D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.656 RED 0.990 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.100D+00 0.884D-02 :DIRP : |BROYD|= 0.300D-04 |PRATT|= 0.306D-03 ANGLE= 127.2 DEGREES :DIRB : |BROYD|= 0.606D-04 |PRATT|= 0.162D-02 ANGLE= 127.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305338 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661874 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060083 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189623 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435751 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.557723 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.321 0.000 0.000 49.321 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.553 0.000 0.000 127.553 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.321 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.553 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.321000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.553000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE540:540. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51490E+00 :EFG001: EFG = 1.60693 *10**21 V / m**2 V20 TOT/SRF= 1.39165 -0.07419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80347 0.00000 0.00000 -0.80347 0.00000 0.00000 0.00000 -0.80347 0.00000 0.00000 -0.80347 0.00000 0.00000 0.00000 1.60693 0.00000 0.00000 1.60693 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.46373 *10**21 V / m**2 V20 TOT/SRF= -0.40161 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23187 0.00000 0.00000 0.23187 0.00000 0.00000 0.00000 0.23187 0.00000 0.00000 0.23187 0.00000 0.00000 0.00000 -0.46373 0.00000 0.00000 -0.46373 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66633E+00 :EFG003: EFG = 1.22320 *10**21 V / m**2 V20 TOT/SRF= 1.05932 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61160 0.00000 0.00000 -0.61160 0.00000 0.00000 0.00000 -0.61160 0.00000 0.00000 -0.61160 0.00000 0.00000 0.00000 1.22320 0.00000 0.00000 1.22320 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10430E+00 :EFG004: EFG = 1.13902 *10**21 V / m**2 V20 TOT/SRF= 0.98642 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56951 0.00000 0.00000 -0.56951 0.00000 0.00000 0.00000 -0.56951 0.00000 0.00000 -0.56951 0.00000 0.00000 0.00000 1.13902 0.00000 0.00000 1.13902 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.058 0.000 0.000 449.058 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.305 0.000 0.000 918.305 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694132E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694132E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813696E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813696E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748267E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748267E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125281E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125281E-02 :DEN : DENSITY INTEGRALS = -15949.675865 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22520 -0.39690 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61748 0.22520 -0.84268 v5,v5c,v5x -1.21135 -0.39690 -0.81445 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00384 -0.64522 v5,v5c,v5x 0.35862 1.00384 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190082 -3.3190082 -3.3139038 -3.3139038 -3.3052068 :EIG00006: -3.3040595 -1.6914000 -1.6739604 -0.7677822 -0.6601606 :EIG00011: -0.5030832 -0.5030832 -0.4783951 -0.4680592 -0.4680592 :EIG00016: -0.3797157 -0.2203771 -0.1126083 0.2689594 0.3084182 :EIG00021: 0.3147732 0.3307133 0.3307133 0.3433238 0.3433238 :EIG00026: 0.3572433 0.4005658 0.4062980 0.4062980 0.4522689 :EIG00031: 0.4522689 0.5168435 0.5499804 0.5807662 0.5848534 :EIG00036: 0.5848534 0.6047495 0.7367754 0.7876613 0.8005360 :EIG00041: 0.8005360 0.8124898 0.8748828 0.8802386 0.8894128 :EIG00046: 0.8894128 0.8989207 0.8989207 0.9007441 0.9023641 :EIG00051: 0.9107530 0.9107530 0.9147673 0.9195390 0.9241138 :EIG00056: 0.9241138 0.9551428 0.9734959 1.0001466 1.0324004 :EIG00061: 1.0558418 1.0891719 1.1239635 1.1239635 1.1248180 :EIG00066: 1.1300076 1.1300076 1.2249226 1.2981432 1.2981432 :EIG00071: 1.3102035 1.3895635 1.4508728 1.4508728 1.4801285 :EIG00076: 1.5033992 1.5182428 1.5731250 1.6778975 1.6778975 :EIG00081: 1.7018775 1.7509853 1.7509853 1.9063039 1.9477022 :EIG00086: 1.9477022 1.9626459 1.9909868 1.9909868 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383778 0.448574 2.00000000 :BAN00029: 29 0.400590 0.452722 2.00000000 :BAN00030: 30 0.424954 0.462600 2.00000000 :BAN00031: 31 0.452269 0.477675 2.00000000 :BAN00032: 32 0.464288 0.522749 2.00000000 :BAN00033: 33 0.491436 0.549980 2.00000000 :BAN00034: 34 0.492749 0.585301 1.99858524 :BAN00035: 35 0.520912 0.585301 1.99731962 :BAN00036: 36 0.530226 0.599185 1.77821518 :BAN00037: 37 0.550499 0.707931 0.12070244 :BAN00038: 38 0.551966 0.738324 0.10517751 :BAN00039: 39 0.627398 0.788656 0.00000000 :BAN00040: 40 0.627824 0.800536 0.00000000 :BAN00041: 41 0.791545 0.876961 0.00000000 :BAN00042: 42 0.812490 0.878130 0.00000000 :BAN00043: 43 0.856707 0.884126 0.00000000 Energy to separate low and high energystates: 0.16486 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08357 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867402 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3769 6.1083 0.0247 2.0968 4.2802 0.0000 1.2425 1.2969 1.0882 2.4806 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4010 0.3176 0.4110 6.0178 0.5061 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.848139 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906977 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6884 0.0983 0.0102 0.5637 1.1247 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4304 0.0004 -1.9302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4134 1.6706 0.4120 0.0969 0.5001 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.371897 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418955 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3953 4.3116 0.3253 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.301535 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446419 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3482 0.3605 0.3463 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.138133 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000003 :SUM : SUM OF EIGENVALUES = -40.390551474 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1617035512 = 26.112108263 sum_i Sigma_oo(i)*n(i)/2= 81.5319587366 *n/2= 81.5802800918 :EORB -0.64951882834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212829551 Ry :2S 001: 2S -59.140534894 Ry :2PP001: 2P* -50.842465767 Ry :2P 001: 2P -49.925065907 Ry :3S 001: 3S -5.805970346 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.738 0.000 0.000 -399.738 :1S 002: 1S -152.080348256 Ry :2S 002: 2S -11.709559018 Ry :2PP002: 2P* -8.114928516 Ry :2P 002: 2P -8.047613333 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507695646 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.754 0.000 0.000 -790.754 :1S 004: 1S -2844.631815906 Ry :2S 004: 2S -451.616008564 Ry :2PP004: 2P* -425.830309974 Ry :2P 004: 2P -395.464959548 Ry :3S 004: 3S -95.620921001 Ry :3PP004: 3P* -84.754957897 Ry :3P 004: 3P -78.836477084 Ry :3DD004: 3D* -59.814627158 Ry :3D 004: 3D -58.548469948 Ry :4S 004: 4S -18.327073989 Ry :4PP004: 4P* -14.330285804 Ry :4P 004: 4P -13.072549335 Ry :4DD004: 4D* -6.524210617 Ry :4D 004: 4D -6.306108151 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201442 0.000000 14883.117800 14889.319242 :RTO002: 2 12.227500 0.000000 2355.950156 2368.177656 :RTO003: 3 15.205126 0.000000 304.047035 319.252161 :RTO004: 4 321.398998 0.000000 350518.774743 350840.173741 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7204692 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8658759 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060463 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189553 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436146 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305338 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661874 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060083 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189623 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435751 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002567 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000470 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000070 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000285 :DIS : CHARGE DISTANCE ( 0.0002567 for atom 1 spin 1) 0.0000848 :BIG check (qbig,qrms,qtot) 0.856D-04 0.928D-04 0.848D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73669 DISTAN 0.0002243 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0003796 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 145 :INFO : Reduction 1.0040 Expected 0.0088 Next 0.0074 All 1.0023 :INFO : Bounds 0.998D-01 0.200D+00 0.136D+02 0.998D-01 :DIRM : MEMORY 8/8 RESCALE 3.808 RED 1.004 PRED 0.009 NEXT 0.007 :INFO : DMIXM and Projections 0.998D-01 0.737D-02 :DIRP : |BROYD|= 0.422D-04 |PRATT|= 0.320D-03 ANGLE= 87.4 DEGREES :DIRB : |BROYD|= 0.670D-04 |PRATT|= 0.162D-02 ANGLE= 87.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305416 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661829 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060099 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189606 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435757 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.557717 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.320 0.000 0.000 49.320 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.551 0.000 0.000 127.551 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.320 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.551 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.320000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.551000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE541:541. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51490E+00 :EFG001: EFG = 1.60708 *10**21 V / m**2 V20 TOT/SRF= 1.39177 -0.07419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80354 0.00000 0.00000 -0.80354 0.00000 0.00000 0.00000 -0.80354 0.00000 0.00000 -0.80354 0.00000 0.00000 0.00000 1.60708 0.00000 0.00000 1.60708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.46360 *10**21 V / m**2 V20 TOT/SRF= -0.40149 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23180 0.00000 0.00000 0.23180 0.00000 0.00000 0.00000 0.23180 0.00000 0.00000 0.23180 0.00000 0.00000 0.00000 -0.46360 0.00000 0.00000 -0.46360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66633E+00 :EFG003: EFG = 1.22323 *10**21 V / m**2 V20 TOT/SRF= 1.05935 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61162 0.00000 0.00000 -0.61162 0.00000 0.00000 0.00000 -0.61162 0.00000 0.00000 -0.61162 0.00000 0.00000 0.00000 1.22323 0.00000 0.00000 1.22323 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10430E+00 :EFG004: EFG = 1.13897 *10**21 V / m**2 V20 TOT/SRF= 0.98637 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56948 0.00000 0.00000 -0.56948 0.00000 0.00000 0.00000 -0.56948 0.00000 0.00000 -0.56948 0.00000 0.00000 0.00000 1.13897 0.00000 0.00000 1.13897 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.039 0.000 0.000 449.039 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.323 0.000 0.000 918.323 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694093E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694093E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813721E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813721E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748261E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748261E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125277E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125277E-02 :DEN : DENSITY INTEGRALS = -15949.675943 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22520 -0.39690 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61748 0.22520 -0.84268 v5,v5c,v5x -1.21135 -0.39690 -0.81445 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00384 -0.64522 v5,v5c,v5x 0.35862 1.00384 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190090 -3.3190090 -3.3139046 -3.3139046 -3.3052073 :EIG00006: -3.3040601 -1.6913987 -1.6739591 -0.7677818 -0.6601605 :EIG00011: -0.5030818 -0.5030818 -0.4783940 -0.4680579 -0.4680579 :EIG00016: -0.3797150 -0.2203770 -0.1126080 0.2689595 0.3084179 :EIG00021: 0.3147736 0.3307137 0.3307137 0.3433236 0.3433236 :EIG00026: 0.3572432 0.4005648 0.4062979 0.4062979 0.4522691 :EIG00031: 0.4522691 0.5168430 0.5499796 0.5807660 0.5848528 :EIG00036: 0.5848528 0.6047486 0.7367756 0.7876619 0.8005360 :EIG00041: 0.8005360 0.8124907 0.8748825 0.8802399 0.8894141 :EIG00046: 0.8894141 0.8989218 0.8989218 0.9007453 0.9023650 :EIG00051: 0.9107542 0.9107542 0.9147677 0.9195400 0.9241151 :EIG00056: 0.9241151 0.9551440 0.9734968 1.0001475 1.0324011 :EIG00061: 1.0558430 1.0891723 1.1239639 1.1239639 1.1248184 :EIG00066: 1.1300083 1.1300083 1.2249231 1.2981437 1.2981437 :EIG00071: 1.3102041 1.3895639 1.4508733 1.4508733 1.4801286 :EIG00076: 1.5033995 1.5182427 1.5731256 1.6778976 1.6778976 :EIG00081: 1.7018776 1.7509858 1.7509858 1.9063043 1.9477027 :EIG00086: 1.9477027 1.9626461 1.9909872 1.9909872 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383779 0.448574 2.00000000 :BAN00029: 29 0.400589 0.452722 2.00000000 :BAN00030: 30 0.424954 0.462599 2.00000000 :BAN00031: 31 0.452269 0.477675 2.00000000 :BAN00032: 32 0.464288 0.522749 2.00000000 :BAN00033: 33 0.491436 0.549980 2.00000000 :BAN00034: 34 0.492749 0.585301 1.99858568 :BAN00035: 35 0.520912 0.585301 1.99732062 :BAN00036: 36 0.530226 0.599185 1.77821431 :BAN00037: 37 0.550498 0.707931 0.12070220 :BAN00038: 38 0.551966 0.738324 0.10517719 :BAN00039: 39 0.627398 0.788657 0.00000000 :BAN00040: 40 0.627823 0.800536 0.00000000 :BAN00041: 41 0.791545 0.876963 0.00000000 :BAN00042: 42 0.812491 0.878131 0.00000000 :BAN00043: 43 0.856708 0.884127 0.00000000 Energy to separate low and high energystates: 0.16486 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08357 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867406 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3769 6.1083 0.0247 2.0968 4.2802 0.0000 1.2425 1.2969 1.0882 2.4806 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4010 0.3176 0.4110 6.0178 0.5061 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.848182 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906974 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6884 0.0983 0.0102 0.5637 1.1247 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4304 0.0004 -1.9302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4134 1.6706 0.4120 0.0969 0.5001 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.371908 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418958 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3953 4.3116 0.3253 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.301531 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446416 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3482 0.3605 0.3463 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.138150 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.390551271 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1617035512 = 26.112108263 sum_i Sigma_oo(i)*n(i)/2= 81.5319587366 *n/2= 81.5802800918 :EORB -0.64951882834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212829865 Ry :2S 001: 2S -59.140534345 Ry :2PP001: 2P* -50.842465278 Ry :2P 001: 2P -49.925065414 Ry :3S 001: 3S -5.805970994 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.717 0.000 0.000 -399.717 :1S 002: 1S -152.080346444 Ry :2S 002: 2S -11.709557479 Ry :2PP002: 2P* -8.114926951 Ry :2P 002: 2P -8.047611769 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507697006 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.773 0.000 0.000 -790.773 :1S 004: 1S -2844.631816502 Ry :2S 004: 2S -451.616008853 Ry :2PP004: 2P* -425.830310333 Ry :2P 004: 2P -395.464959882 Ry :3S 004: 3S -95.620920677 Ry :3PP004: 3P* -84.754957603 Ry :3P 004: 3P -78.836476760 Ry :3DD004: 3D* -59.814626917 Ry :3D 004: 3D -58.548469696 Ry :4S 004: 4S -18.327073034 Ry :4PP004: 4P* -14.330284831 Ry :4P 004: 4P -13.072548332 Ry :4DD004: 4D* -6.524209567 Ry :4D 004: 4D -6.306107091 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201449 0.000000 14883.117832 14889.319282 :RTO002: 2 12.227494 0.000000 2355.950150 2368.177644 :RTO003: 3 15.205132 0.000000 304.047037 319.252169 :RTO004: 4 321.398975 0.000000 350518.774861 350840.173837 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7204583 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8658798 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060429 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189580 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436117 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305416 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661829 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060099 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189606 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435757 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002541 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000442 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000027 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000257 :DIS : CHARGE DISTANCE ( 0.0002541 for atom 1 spin 1) 0.0000817 :BIG check (qbig,qrms,qtot) 0.847D-04 0.916D-04 0.817D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73672 DISTAN 0.0002242 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0003796 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 146 :INFO : Reduction 0.9998 Expected 0.0074 Next 0.0091 All 0.9998 :INFO : Bounds 0.998D-01 0.200D+00 0.109D+02 0.998D-01 :DIRM : MEMORY 8/8 RESCALE 3.937 RED 1.000 PRED 0.007 NEXT 0.009 :INFO : DMIXM and Projections 0.998D-01 0.914D-02 :DIRP : |BROYD|= 0.312D-04 |PRATT|= 0.331D-03 ANGLE= 94.5 DEGREES :DIRB : |BROYD|= 0.489D-04 |PRATT|= 0.162D-02 ANGLE= 79.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305408 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661837 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060096 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189609 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435753 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.557724 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.322 0.000 0.000 49.322 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.550 0.000 0.000 127.550 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.322 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.550 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.322000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.550000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE542:542. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51490E+00 :EFG001: EFG = 1.60694 *10**21 V / m**2 V20 TOT/SRF= 1.39165 -0.07419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80347 0.00000 0.00000 -0.80347 0.00000 0.00000 0.00000 -0.80347 0.00000 0.00000 -0.80347 0.00000 0.00000 0.00000 1.60694 0.00000 0.00000 1.60694 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.46370 *10**21 V / m**2 V20 TOT/SRF= -0.40157 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23185 0.00000 0.00000 0.23185 0.00000 0.00000 0.00000 0.23185 0.00000 0.00000 0.23185 0.00000 0.00000 0.00000 -0.46370 0.00000 0.00000 -0.46370 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66633E+00 :EFG003: EFG = 1.22321 *10**21 V / m**2 V20 TOT/SRF= 1.05933 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61161 0.00000 0.00000 -0.61161 0.00000 0.00000 0.00000 -0.61161 0.00000 0.00000 -0.61161 0.00000 0.00000 0.00000 1.22321 0.00000 0.00000 1.22321 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10430E+00 :EFG004: EFG = 1.13889 *10**21 V / m**2 V20 TOT/SRF= 0.98631 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56944 0.00000 0.00000 -0.56944 0.00000 0.00000 0.00000 -0.56944 0.00000 0.00000 -0.56944 0.00000 0.00000 0.00000 1.13889 0.00000 0.00000 1.13889 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.051 0.000 0.000 449.051 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.318 0.000 0.000 918.318 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694087E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694087E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813687E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813687E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748259E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748259E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125279E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125279E-02 :DEN : DENSITY INTEGRALS = -15949.675557 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22520 -0.39690 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61748 0.22520 -0.84268 v5,v5c,v5x -1.21135 -0.39690 -0.81445 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00384 -0.64522 v5,v5c,v5x 0.35862 1.00384 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190098 -3.3190098 -3.3139055 -3.3139055 -3.3052086 :EIG00006: -3.3040614 -1.6913997 -1.6739601 -0.7677825 -0.6601613 :EIG00011: -0.5030828 -0.5030828 -0.4783948 -0.4680588 -0.4680588 :EIG00016: -0.3797158 -0.2203772 -0.1126082 0.2689591 0.3084177 :EIG00021: 0.3147729 0.3307130 0.3307130 0.3433230 0.3433230 :EIG00026: 0.3572428 0.4005644 0.4062975 0.4062975 0.4522684 :EIG00031: 0.4522684 0.5168422 0.5499790 0.5807653 0.5848521 :EIG00036: 0.5848521 0.6047479 0.7367753 0.7876611 0.8005354 :EIG00041: 0.8005354 0.8124898 0.8748820 0.8802384 0.8894126 :EIG00046: 0.8894126 0.8989205 0.8989205 0.9007439 0.9023639 :EIG00051: 0.9107527 0.9107527 0.9147672 0.9195387 0.9241136 :EIG00056: 0.9241136 0.9551432 0.9734955 1.0001468 1.0324001 :EIG00061: 1.0558422 1.0891717 1.1239635 1.1239635 1.1248180 :EIG00066: 1.1300077 1.1300077 1.2249227 1.2981431 1.2981431 :EIG00071: 1.3102034 1.3895636 1.4508729 1.4508729 1.4801281 :EIG00076: 1.5033992 1.5182427 1.5731251 1.6778972 1.6778972 :EIG00081: 1.7018774 1.7509853 1.7509853 1.9063039 1.9477023 :EIG00086: 1.9477023 1.9626458 1.9909867 1.9909867 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383778 0.448573 2.00000000 :BAN00029: 29 0.400588 0.452721 2.00000000 :BAN00030: 30 0.424954 0.462599 2.00000000 :BAN00031: 31 0.452268 0.477674 2.00000000 :BAN00032: 32 0.464287 0.522748 2.00000000 :BAN00033: 33 0.491435 0.549979 2.00000000 :BAN00034: 34 0.492748 0.585300 1.99858573 :BAN00035: 35 0.520911 0.585300 1.99732072 :BAN00036: 36 0.530225 0.599184 1.77821534 :BAN00037: 37 0.550498 0.707931 0.12070172 :BAN00038: 38 0.551966 0.738324 0.10517650 :BAN00039: 39 0.627397 0.788656 0.00000000 :BAN00040: 40 0.627823 0.800535 0.00000000 :BAN00041: 41 0.791544 0.876961 0.00000000 :BAN00042: 42 0.812490 0.878130 0.00000000 :BAN00043: 43 0.856707 0.884125 0.00000000 Energy to separate low and high energystates: 0.16486 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08357 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867410 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3769 6.1083 0.0247 2.0968 4.2802 0.0000 1.2425 1.2969 1.0882 2.4806 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4010 0.3176 0.4110 6.0178 0.5061 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.848066 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906973 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6884 0.0983 0.0102 0.5637 1.1247 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4304 0.0004 -1.9302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4134 1.6705 0.4120 0.0969 0.5001 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.371882 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418958 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3953 4.3116 0.3253 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.301531 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446416 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3482 0.3605 0.3463 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.138152 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.390601888 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1617035512 = 26.112108263 sum_i Sigma_oo(i)*n(i)/2= 81.5319587366 *n/2= 81.5802800918 :EORB -0.64951882834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212831661 Ry :2S 001: 2S -59.140536431 Ry :2PP001: 2P* -50.842467351 Ry :2P 001: 2P -49.925067487 Ry :3S 001: 3S -5.805972082 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.730 0.000 0.000 -399.730 :1S 002: 1S -152.080348226 Ry :2S 002: 2S -11.709558378 Ry :2PP002: 2P* -8.114927923 Ry :2P 002: 2P -8.047612739 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507698231 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.767 0.000 0.000 -790.767 :1S 004: 1S -2844.631820791 Ry :2S 004: 2S -451.616012723 Ry :2PP004: 2P* -425.830314292 Ry :2P 004: 2P -395.464963810 Ry :3S 004: 3S -95.620923754 Ry :3PP004: 3P* -84.754960720 Ry :3P 004: 3P -78.836479835 Ry :3DD004: 3D* -59.814630103 Ry :3D 004: 3D -58.548472867 Ry :4S 004: 4S -18.327075137 Ry :4PP004: 4P* -14.330286899 Ry :4P 004: 4P -13.072550350 Ry :4DD004: 4D* -6.524211489 Ry :4D 004: 4D -6.306108997 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201446 0.000000 14883.117819 14889.319265 :RTO002: 2 12.227495 0.000000 2355.950160 2368.177654 :RTO003: 3 15.205133 0.000000 304.047038 319.252171 :RTO004: 4 321.399015 0.000000 350518.774984 350840.173999 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7204510 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8658838 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060418 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189581 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436124 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305408 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661837 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060096 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189609 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435753 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002488 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000429 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000025 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000262 :DIS : CHARGE DISTANCE ( 0.0002488 for atom 1 spin 1) 0.0000801 :BIG check (qbig,qrms,qtot) 0.829D-04 0.897D-04 0.801D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73669 DISTAN 0.0002244 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0003791 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 147 :INFO : Reduction 0.9997 Expected 0.0091 Next 0.0043 All 0.9988 :INFO : Bounds 0.999D-01 0.200D+00 0.235D+02 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 3.945 RED 1.000 PRED 0.009 NEXT 0.004 :INFO : DMIXM and Projections 0.999D-01 0.425D-02 :DIRP : |BROYD|= 0.710D-04 |PRATT|= 0.332D-03 ANGLE= 76.1 DEGREES :DIRB : |BROYD|= 0.866D-04 |PRATT|= 0.162D-02 ANGLE= 81.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305497 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661812 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060084 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189609 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435747 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.557725 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.321 0.000 0.000 49.321 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.551 0.000 0.000 127.551 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.321 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.551 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.321000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.551000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE543:543. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51490E+00 :EFG001: EFG = 1.60764 *10**21 V / m**2 V20 TOT/SRF= 1.39226 -0.07419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80382 0.00000 0.00000 -0.80382 0.00000 0.00000 0.00000 -0.80382 0.00000 0.00000 -0.80382 0.00000 0.00000 0.00000 1.60764 0.00000 0.00000 1.60764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.46347 *10**21 V / m**2 V20 TOT/SRF= -0.40138 -0.05011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23174 0.00000 0.00000 0.23174 0.00000 0.00000 0.00000 0.23174 0.00000 0.00000 0.23174 0.00000 0.00000 0.00000 -0.46347 0.00000 0.00000 -0.46347 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66633E+00 :EFG003: EFG = 1.22325 *10**21 V / m**2 V20 TOT/SRF= 1.05936 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61162 0.00000 0.00000 -0.61162 0.00000 0.00000 0.00000 -0.61162 0.00000 0.00000 -0.61162 0.00000 0.00000 0.00000 1.22325 0.00000 0.00000 1.22325 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10430E+00 :EFG004: EFG = 1.13912 *10**21 V / m**2 V20 TOT/SRF= 0.98651 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56956 0.00000 0.00000 -0.56956 0.00000 0.00000 0.00000 -0.56956 0.00000 0.00000 -0.56956 0.00000 0.00000 0.00000 1.13912 0.00000 0.00000 1.13912 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.012 0.000 0.000 449.012 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.352 0.000 0.000 918.352 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694104E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694104E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813824E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813824E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748277E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748277E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125280E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125280E-02 :DEN : DENSITY INTEGRALS = -15949.675926 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22520 -0.39690 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61748 0.22520 -0.84268 v5,v5c,v5x -1.21135 -0.39690 -0.81445 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00384 -0.64522 v5,v5c,v5x 0.35862 1.00384 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190094 -3.3190094 -3.3139051 -3.3139051 -3.3052081 :EIG00006: -3.3040609 -1.6913987 -1.6739591 -0.7677814 -0.6601600 :EIG00011: -0.5030818 -0.5030818 -0.4783939 -0.4680578 -0.4680578 :EIG00016: -0.3797148 -0.2203764 -0.1126077 0.2689598 0.3084180 :EIG00021: 0.3147740 0.3307141 0.3307141 0.3433237 0.3433237 :EIG00026: 0.3572435 0.4005650 0.4062983 0.4062983 0.4522696 :EIG00031: 0.4522696 0.5168428 0.5499795 0.5807656 0.5848527 :EIG00036: 0.5848527 0.6047483 0.7367758 0.7876620 0.8005359 :EIG00041: 0.8005359 0.8124909 0.8748828 0.8802399 0.8894141 :EIG00046: 0.8894141 0.8989219 0.8989219 0.9007454 0.9023650 :EIG00051: 0.9107542 0.9107542 0.9147682 0.9195400 0.9241152 :EIG00056: 0.9241152 0.9551441 0.9734969 1.0001476 1.0324013 :EIG00061: 1.0558431 1.0891727 1.1239642 1.1239642 1.1248184 :EIG00066: 1.1300086 1.1300086 1.2249233 1.2981439 1.2981439 :EIG00071: 1.3102045 1.3895643 1.4508736 1.4508736 1.4801290 :EIG00076: 1.5034001 1.5182428 1.5731258 1.6778980 1.6778980 :EIG00081: 1.7018783 1.7509861 1.7509861 1.9063045 1.9477028 :EIG00086: 1.9477028 1.9626466 1.9909877 1.9909877 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383779 0.448574 2.00000000 :BAN00029: 29 0.400589 0.452722 2.00000000 :BAN00030: 30 0.424955 0.462599 2.00000000 :BAN00031: 31 0.452270 0.477675 2.00000000 :BAN00032: 32 0.464288 0.522748 2.00000000 :BAN00033: 33 0.491436 0.549979 2.00000000 :BAN00034: 34 0.492749 0.585301 1.99858541 :BAN00035: 35 0.520912 0.585301 1.99731995 :BAN00036: 36 0.530225 0.599185 1.77821784 :BAN00037: 37 0.550499 0.707931 0.12070089 :BAN00038: 38 0.551966 0.738324 0.10517591 :BAN00039: 39 0.627397 0.788657 0.00000000 :BAN00040: 40 0.627823 0.800536 0.00000000 :BAN00041: 41 0.791545 0.876963 0.00000000 :BAN00042: 42 0.812491 0.878131 0.00000000 :BAN00043: 43 0.856708 0.884127 0.00000000 Energy to separate low and high energystates: 0.16486 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08357 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867410 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3769 6.1083 0.0247 2.0968 4.2802 0.0000 1.2425 1.2969 1.0882 2.4806 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4010 0.3176 0.4110 6.0178 0.5061 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.848093 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906973 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6884 0.0983 0.0102 0.5637 1.1247 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4304 0.0004 -1.9302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4134 1.6706 0.4120 0.0969 0.5001 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.371943 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418956 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3953 4.3116 0.3253 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.301527 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446416 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3482 0.3605 0.3464 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.138129 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.390546153 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1617035512 = 26.112108263 sum_i Sigma_oo(i)*n(i)/2= 81.5319587366 *n/2= 81.5802800918 :EORB -0.64951882834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212832916 Ry :2S 001: 2S -59.140536519 Ry :2PP001: 2P* -50.842467583 Ry :2P 001: 2P -49.925067706 Ry :3S 001: 3S -5.805971651 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.693 0.000 0.000 -399.693 :1S 002: 1S -152.080347128 Ry :2S 002: 2S -11.709557920 Ry :2PP002: 2P* -8.114927409 Ry :2P 002: 2P -8.047612227 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507695373 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.800 0.000 0.000 -790.800 :1S 004: 1S -2844.631815522 Ry :2S 004: 2S -451.616008110 Ry :2PP004: 2P* -425.830309541 Ry :2P 004: 2P -395.464959108 Ry :3S 004: 3S -95.620920326 Ry :3PP004: 3P* -84.754957232 Ry :3P 004: 3P -78.836476408 Ry :3DD004: 3D* -59.814626515 Ry :3D 004: 3D -58.548469301 Ry :4S 004: 4S -18.327072985 Ry :4PP004: 4P* -14.330284785 Ry :4P 004: 4P -13.072548295 Ry :4DD004: 4D* -6.524209539 Ry :4D 004: 4D -6.306107066 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201447 0.000000 14883.117920 14889.319367 :RTO002: 2 12.227497 0.000000 2355.950149 2368.177647 :RTO003: 3 15.205129 0.000000 304.047035 319.252164 :RTO004: 4 321.398986 0.000000 350518.774870 350840.173856 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7204528 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8658845 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060425 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189562 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436120 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305497 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661812 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060084 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189609 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435747 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002476 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000445 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000051 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000268 :DIS : CHARGE DISTANCE ( 0.0002476 for atom 1 spin 1) 0.0000810 :BIG check (qbig,qrms,qtot) 0.825D-04 0.895D-04 0.810D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73675 DISTAN 0.0002232 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0003788 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 148 :INFO : Reduction 0.9970 Expected 0.0043 Next 0.0035 All 0.9990 :INFO : Bounds 0.100D+00 0.200D+00 0.285D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.933 RED 0.997 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.351D-02 :DIRP : |BROYD|= 0.335D-04 |PRATT|= 0.330D-03 ANGLE= 83.2 DEGREES :DIRB : |BROYD|= 0.585D-04 |PRATT|= 0.162D-02 ANGLE= 52.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305416 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661838 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060090 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189611 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435754 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.557726 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.319 0.000 0.000 49.319 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.552 0.000 0.000 127.552 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.319 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.552 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.319000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.552000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE544:544. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51490E+00 :EFG001: EFG = 1.60743 *10**21 V / m**2 V20 TOT/SRF= 1.39208 -0.07419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80372 0.00000 0.00000 -0.80372 0.00000 0.00000 0.00000 -0.80372 0.00000 0.00000 -0.80372 0.00000 0.00000 0.00000 1.60743 0.00000 0.00000 1.60743 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.46358 *10**21 V / m**2 V20 TOT/SRF= -0.40148 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23179 0.00000 0.00000 0.23179 0.00000 0.00000 0.00000 0.23179 0.00000 0.00000 0.23179 0.00000 0.00000 0.00000 -0.46358 0.00000 0.00000 -0.46358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66633E+00 :EFG003: EFG = 1.22323 *10**21 V / m**2 V20 TOT/SRF= 1.05935 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61161 0.00000 0.00000 -0.61161 0.00000 0.00000 0.00000 -0.61161 0.00000 0.00000 -0.61161 0.00000 0.00000 0.00000 1.22323 0.00000 0.00000 1.22323 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10430E+00 :EFG004: EFG = 1.13914 *10**21 V / m**2 V20 TOT/SRF= 0.98652 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56957 0.00000 0.00000 -0.56957 0.00000 0.00000 0.00000 -0.56957 0.00000 0.00000 -0.56957 0.00000 0.00000 0.00000 1.13914 0.00000 0.00000 1.13914 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.032 0.000 0.000 449.032 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.337 0.000 0.000 918.337 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694157E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694157E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813802E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813802E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748270E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748270E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125278E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125278E-02 :DEN : DENSITY INTEGRALS = -15949.675963 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22520 -0.39690 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61748 0.22520 -0.84268 v5,v5c,v5x -1.21135 -0.39690 -0.81445 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00384 -0.64522 v5,v5c,v5x 0.35862 1.00384 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190083 -3.3190083 -3.3139040 -3.3139040 -3.3052078 :EIG00006: -3.3040606 -1.6913992 -1.6739596 -0.7677821 -0.6601608 :EIG00011: -0.5030823 -0.5030823 -0.4783944 -0.4680583 -0.4680583 :EIG00016: -0.3797153 -0.2203765 -0.1126076 0.2689596 0.3084181 :EIG00021: 0.3147732 0.3307134 0.3307134 0.3433239 0.3433239 :EIG00026: 0.3572434 0.4005658 0.4062983 0.4062983 0.4522688 :EIG00031: 0.4522688 0.5168430 0.5499805 0.5807659 0.5848531 :EIG00036: 0.5848531 0.6047494 0.7367757 0.7876617 0.8005361 :EIG00041: 0.8005361 0.8124905 0.8748832 0.8802395 0.8894137 :EIG00046: 0.8894137 0.8989216 0.8989216 0.9007451 0.9023648 :EIG00051: 0.9107539 0.9107539 0.9147679 0.9195397 0.9241148 :EIG00056: 0.9241148 0.9551436 0.9734966 1.0001472 1.0324010 :EIG00061: 1.0558426 1.0891724 1.1239640 1.1239640 1.1248182 :EIG00066: 1.1300082 1.1300082 1.2249229 1.2981437 1.2981437 :EIG00071: 1.3102040 1.3895640 1.4508734 1.4508734 1.4801290 :EIG00076: 1.5033999 1.5182429 1.5731255 1.6778978 1.6778978 :EIG00081: 1.7018781 1.7509857 1.7509857 1.9063043 1.9477026 :EIG00086: 1.9477026 1.9626463 1.9909874 1.9909874 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383778 0.448574 2.00000000 :BAN00029: 29 0.400590 0.452722 2.00000000 :BAN00030: 30 0.424954 0.462600 2.00000000 :BAN00031: 31 0.452269 0.477675 2.00000000 :BAN00032: 32 0.464288 0.522749 2.00000000 :BAN00033: 33 0.491436 0.549981 2.00000000 :BAN00034: 34 0.492749 0.585301 1.99858523 :BAN00035: 35 0.520912 0.585301 1.99731958 :BAN00036: 36 0.530226 0.599185 1.77821881 :BAN00037: 37 0.550499 0.707931 0.12070064 :BAN00038: 38 0.551967 0.738324 0.10517574 :BAN00039: 39 0.627398 0.788657 0.00000000 :BAN00040: 40 0.627824 0.800536 0.00000000 :BAN00041: 41 0.791545 0.876962 0.00000000 :BAN00042: 42 0.812491 0.878131 0.00000000 :BAN00043: 43 0.856708 0.884127 0.00000000 Energy to separate low and high energystates: 0.16486 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08357 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867405 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3769 6.1083 0.0247 2.0968 4.2802 0.0000 1.2425 1.2969 1.0882 2.4806 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4010 0.3176 0.4110 6.0178 0.5061 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.847914 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906974 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6884 0.0983 0.0102 0.5637 1.1247 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4304 0.0004 -1.9302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4134 1.6706 0.4120 0.0969 0.5001 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.371930 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418957 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3953 4.3116 0.3253 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.301527 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446416 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3482 0.3605 0.3463 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.138128 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.390547319 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1617035512 = 26.112108263 sum_i Sigma_oo(i)*n(i)/2= 81.5319587366 *n/2= 81.5802800918 :EORB -0.64951882834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212831604 Ry :2S 001: 2S -59.140535489 Ry :2PP001: 2P* -50.842466513 Ry :2P 001: 2P -49.925066640 Ry :3S 001: 3S -5.805970759 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.712 0.000 0.000 -399.712 :1S 002: 1S -152.080346070 Ry :2S 002: 2S -11.709557457 Ry :2PP002: 2P* -8.114926899 Ry :2P 002: 2P -8.047611718 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507696612 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.785 0.000 0.000 -790.785 :1S 004: 1S -2844.631815132 Ry :2S 004: 2S -451.616007799 Ry :2PP004: 2P* -425.830309211 Ry :2P 004: 2P -395.464958784 Ry :3S 004: 3S -95.620920200 Ry :3PP004: 3P* -84.754957097 Ry :3P 004: 3P -78.836476282 Ry :3DD004: 3D* -59.814626363 Ry :3D 004: 3D -58.548469152 Ry :4S 004: 4S -18.327073104 Ry :4PP004: 4P* -14.330284915 Ry :4P 004: 4P -13.072548441 Ry :4DD004: 4D* -6.524209714 Ry :4D 004: 4D -6.306107247 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201446 0.000000 14883.117855 14889.319301 :RTO002: 2 12.227496 0.000000 2355.950149 2368.177644 :RTO003: 3 15.205130 0.000000 304.047036 319.252166 :RTO004: 4 321.398974 0.000000 350518.774803 350840.173778 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7204595 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8658786 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060434 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189575 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436123 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305416 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661838 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060090 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189611 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435754 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002539 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000448 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000039 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000266 :DIS : CHARGE DISTANCE ( 0.0002539 for atom 1 spin 1) 0.0000823 :BIG check (qbig,qrms,qtot) 0.846D-04 0.916D-04 0.823D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73673 DISTAN 0.0002229 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0003780 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 149 :INFO : Reduction 0.9983 Expected 0.0035 Next 0.0017 All 0.9980 :INFO : Bounds 0.100D+00 0.200D+00 0.585D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.936 RED 0.998 PRED 0.004 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.171D-02 :DIRP : |BROYD|= 0.124D-04 |PRATT|= 0.330D-03 ANGLE= 76.8 DEGREES :DIRB : |BROYD|= 0.248D-04 |PRATT|= 0.162D-02 ANGLE= 97.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305409 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661844 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060091 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189613 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435748 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.557725 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.320 0.000 0.000 49.320 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.552 0.000 0.000 127.552 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.320 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.552 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.320000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.552000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE545:545. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51490E+00 :EFG001: EFG = 1.60744 *10**21 V / m**2 V20 TOT/SRF= 1.39209 -0.07419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80372 0.00000 0.00000 -0.80372 0.00000 0.00000 0.00000 -0.80372 0.00000 0.00000 -0.80372 0.00000 0.00000 0.00000 1.60744 0.00000 0.00000 1.60744 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.46360 *10**21 V / m**2 V20 TOT/SRF= -0.40149 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23180 0.00000 0.00000 0.23180 0.00000 0.00000 0.00000 0.23180 0.00000 0.00000 0.23180 0.00000 0.00000 0.00000 -0.46360 0.00000 0.00000 -0.46360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66633E+00 :EFG003: EFG = 1.22323 *10**21 V / m**2 V20 TOT/SRF= 1.05935 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61161 0.00000 0.00000 -0.61161 0.00000 0.00000 0.00000 -0.61161 0.00000 0.00000 -0.61161 0.00000 0.00000 0.00000 1.22323 0.00000 0.00000 1.22323 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10430E+00 :EFG004: EFG = 1.13916 *10**21 V / m**2 V20 TOT/SRF= 0.98654 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56958 0.00000 0.00000 -0.56958 0.00000 0.00000 0.00000 -0.56958 0.00000 0.00000 -0.56958 0.00000 0.00000 0.00000 1.13916 0.00000 0.00000 1.13916 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.032 0.000 0.000 449.032 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.329 0.000 0.000 918.329 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694187E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694187E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813799E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813799E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748274E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748274E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125280E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125280E-02 :DEN : DENSITY INTEGRALS = -15949.675732 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22520 -0.39690 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61748 0.22520 -0.84268 v5,v5c,v5x -1.21135 -0.39690 -0.81445 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00384 -0.64522 v5,v5c,v5x 0.35862 1.00384 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190077 -3.3190077 -3.3139034 -3.3139034 -3.3052074 :EIG00006: -3.3040602 -1.6913998 -1.6739602 -0.7677824 -0.6601610 :EIG00011: -0.5030829 -0.5030829 -0.4783949 -0.4680589 -0.4680589 :EIG00016: -0.3797157 -0.2203766 -0.1126077 0.2689595 0.3084182 :EIG00021: 0.3147730 0.3307132 0.3307132 0.3433240 0.3433240 :EIG00026: 0.3572434 0.4005662 0.4062983 0.4062983 0.4522686 :EIG00031: 0.4522686 0.5168432 0.5499810 0.5807660 0.5848534 :EIG00036: 0.5848534 0.6047499 0.7367755 0.7876614 0.8005362 :EIG00041: 0.8005362 0.8124899 0.8748834 0.8802385 0.8894126 :EIG00046: 0.8894126 0.8989205 0.8989205 0.9007440 0.9023639 :EIG00051: 0.9107528 0.9107528 0.9147676 0.9195387 0.9241137 :EIG00056: 0.9241137 0.9551432 0.9734957 1.0001468 1.0324003 :EIG00061: 1.0558421 1.0891721 1.1239638 1.1239638 1.1248180 :EIG00066: 1.1300079 1.1300079 1.2249228 1.2981434 1.2981434 :EIG00071: 1.3102037 1.3895638 1.4508732 1.4508732 1.4801290 :EIG00076: 1.5033997 1.5182428 1.5731253 1.6778977 1.6778977 :EIG00081: 1.7018780 1.7509855 1.7509855 1.9063040 1.9477025 :EIG00086: 1.9477025 1.9626461 1.9909872 1.9909872 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383778 0.448574 2.00000000 :BAN00029: 29 0.400590 0.452721 2.00000000 :BAN00030: 30 0.424954 0.462600 2.00000000 :BAN00031: 31 0.452269 0.477676 2.00000000 :BAN00032: 32 0.464288 0.522749 2.00000000 :BAN00033: 33 0.491436 0.549981 2.00000000 :BAN00034: 34 0.492749 0.585301 1.99858509 :BAN00035: 35 0.520913 0.585301 1.99731926 :BAN00036: 36 0.530226 0.599185 1.77821905 :BAN00037: 37 0.550499 0.707931 0.12070072 :BAN00038: 38 0.551967 0.738324 0.10517588 :BAN00039: 39 0.627399 0.788656 0.00000000 :BAN00040: 40 0.627824 0.800536 0.00000000 :BAN00041: 41 0.791545 0.876961 0.00000000 :BAN00042: 42 0.812490 0.878130 0.00000000 :BAN00043: 43 0.856707 0.884126 0.00000000 Energy to separate low and high energystates: 0.16486 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08357 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867401 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3769 6.1083 0.0247 2.0968 4.2802 0.0000 1.2425 1.2969 1.0882 2.4806 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4010 0.3176 0.4110 6.0178 0.5061 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.847900 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906975 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6884 0.0983 0.0102 0.5637 1.1247 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4304 0.0004 -1.9302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4134 1.6706 0.4120 0.0969 0.5001 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.371927 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418957 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3953 4.3116 0.3253 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.301526 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446418 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3482 0.3605 0.3463 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.138128 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.390549454 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1617035512 = 26.112108263 sum_i Sigma_oo(i)*n(i)/2= 81.5319587366 *n/2= 81.5802800918 :EORB -0.64951882834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212830294 Ry :2S 001: 2S -59.140534595 Ry :2PP001: 2P* -50.842465572 Ry :2P 001: 2P -49.925065704 Ry :3S 001: 3S -5.805970232 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.711 0.000 0.000 -399.711 :1S 002: 1S -152.080347528 Ry :2S 002: 2S -11.709558056 Ry :2PP002: 2P* -8.114927567 Ry :2P 002: 2P -8.047612384 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507697174 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.777 0.000 0.000 -790.777 :1S 004: 1S -2844.631819084 Ry :2S 004: 2S -451.616011334 Ry :2PP004: 2P* -425.830312836 Ry :2P 004: 2P -395.464962377 Ry :3S 004: 3S -95.620922926 Ry :3PP004: 3P* -84.754959864 Ry :3P 004: 3P -78.836479006 Ry :3DD004: 3D* -59.814629200 Ry :3D 004: 3D -58.548471974 Ry :4S 004: 4S -18.327074848 Ry :4PP004: 4P* -14.330286624 Ry :4P 004: 4P -13.072550098 Ry :4DD004: 4D* -6.524211277 Ry :4D 004: 4D -6.306108792 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201445 0.000000 14883.117845 14889.319291 :RTO002: 2 12.227496 0.000000 2355.950157 2368.177653 :RTO003: 3 15.205131 0.000000 304.047037 319.252167 :RTO004: 4 321.399019 0.000000 350518.774943 350840.173962 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7204627 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8658749 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060443 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189573 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436138 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305409 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661844 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060091 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189613 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435748 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002576 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000451 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000038 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000277 :DIS : CHARGE DISTANCE ( 0.0002576 for atom 1 spin 1) 0.0000835 :BIG check (qbig,qrms,qtot) 0.859D-04 0.930D-04 0.835D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73672 DISTAN 0.0002227 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0003782 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 150 :INFO : Reduction 0.9998 Expected 0.0017 Next 0.5089 All 1.0005 :INFO : Bounds 0.100D+00 0.200D+00 0.196D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.349 RED 1.000 PRED 0.002 NEXT 0.509 :INFO : DMIXM and Projections 0.100D+00 0.509D+00 :DIRP : |BROYD|= 0.457D-02 |PRATT|= 0.364D-03 ANGLE= 34.2 DEGREES :DIRB : |BROYD|= 0.123D-01 |PRATT|= 0.163D-02 ANGLE= 28.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305058 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662547 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059911 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189496 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435517 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.557724 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.321 0.000 0.000 49.321 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.552 0.000 0.000 127.552 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.321 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.552 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.321000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.552000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE546:546. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51493E+00 :EFG001: EFG = 1.67062 *10**21 V / m**2 V20 TOT/SRF= 1.44680 -0.07381 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83531 0.00000 0.00000 -0.83531 0.00000 0.00000 0.00000 -0.83531 0.00000 0.00000 -0.83531 0.00000 0.00000 0.00000 1.67062 0.00000 0.00000 1.67062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.46273 *10**21 V / m**2 V20 TOT/SRF= -0.40073 -0.05010 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23136 0.00000 0.00000 0.23136 0.00000 0.00000 0.00000 0.23136 0.00000 0.00000 0.23136 0.00000 0.00000 0.00000 -0.46273 0.00000 0.00000 -0.46273 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66629E+00 :EFG003: EFG = 1.22388 *10**21 V / m**2 V20 TOT/SRF= 1.05991 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61194 0.00000 0.00000 -0.61194 0.00000 0.00000 0.00000 -0.61194 0.00000 0.00000 -0.61194 0.00000 0.00000 0.00000 1.22388 0.00000 0.00000 1.22388 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10428E+00 :EFG004: EFG = 1.16980 *10**21 V / m**2 V20 TOT/SRF= 1.01308 0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58490 0.00000 0.00000 -0.58490 0.00000 0.00000 0.00000 -0.58490 0.00000 0.00000 -0.58490 0.00000 0.00000 0.00000 1.16980 0.00000 0.00000 1.16980 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.914 0.000 0.000 448.914 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.871 0.000 0.000 918.871 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4709280E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4709280E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2826734E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2826734E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749669E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749669E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125266E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125266E-02 :DEN : DENSITY INTEGRALS = -15949.671684 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22516 -0.39681 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61752 0.22516 -0.84268 v5,v5c,v5x -1.21124 -0.39681 -0.81443 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35863 1.00388 -0.64525 v5,v5c,v5x 0.35863 1.00388 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189519 -3.3189519 -3.3138478 -3.3138478 -3.3053673 :EIG00006: -3.3042203 -1.6914266 -1.6739860 -0.7678299 -0.6602191 :EIG00011: -0.5031091 -0.5031091 -0.4784199 -0.4680832 -0.4680832 :EIG00016: -0.3797427 -0.2203434 -0.1125727 0.2689623 0.3084194 :EIG00021: 0.3147241 0.3306721 0.3306721 0.3433155 0.3433155 :EIG00026: 0.3572544 0.4006480 0.4063114 0.4063114 0.4522157 :EIG00031: 0.4522157 0.5167541 0.5500690 0.5807079 0.5848306 :EIG00036: 0.5848306 0.6048264 0.7367863 0.7876238 0.8005257 :EIG00041: 0.8005257 0.8124630 0.8749415 0.8802107 0.8893898 :EIG00046: 0.8893898 0.8988980 0.8988980 0.9007240 0.9023465 :EIG00051: 0.9107289 0.9107289 0.9147764 0.9195138 0.9240885 :EIG00056: 0.9240885 0.9551247 0.9734724 1.0001315 1.0323711 :EIG00061: 1.0558217 1.0891618 1.1239759 1.1239759 1.1247995 :EIG00066: 1.1299985 1.1299985 1.2249047 1.2981412 1.2981412 :EIG00071: 1.3101778 1.3895652 1.4508869 1.4508869 1.4801621 :EIG00076: 1.5034252 1.5182538 1.5731387 1.6779084 1.6779084 :EIG00081: 1.7019026 1.7509801 1.7509801 1.9062811 1.9477023 :EIG00086: 1.9477023 1.9626530 1.9909970 1.9909970 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383746 0.448575 2.00000000 :BAN00029: 29 0.400672 0.452680 2.00000000 :BAN00030: 30 0.424910 0.462571 2.00000000 :BAN00031: 31 0.452216 0.477705 2.00000000 :BAN00032: 32 0.464266 0.522657 2.00000000 :BAN00033: 33 0.491429 0.550069 2.00000000 :BAN00034: 34 0.492743 0.585279 1.99856141 :BAN00035: 35 0.520921 0.585279 1.99726738 :BAN00036: 36 0.530203 0.599136 1.77882193 :BAN00037: 37 0.550545 0.707927 0.12044146 :BAN00038: 38 0.551997 0.738337 0.10490782 :BAN00039: 39 0.627417 0.788641 0.00000000 :BAN00040: 40 0.627842 0.800526 0.00000000 :BAN00041: 41 0.791534 0.876935 0.00000000 :BAN00042: 42 0.812463 0.878109 0.00000000 :BAN00043: 43 0.856681 0.884104 0.00000000 Energy to separate low and high energystates: 0.16490 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08353 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65499 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867658 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3769 6.1086 0.0247 2.0967 4.2802 0.0000 1.2432 1.2965 1.0878 2.4811 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3176 0.4110 6.0181 0.5061 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.790410 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906866 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6883 0.0983 0.0102 0.5637 1.1246 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3345 0.0014 -1.4304 0.0004 -1.9301 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4134 1.6705 0.4120 0.0969 0.5001 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.373760 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419052 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1815 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3953 4.3116 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.300737 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446380 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3482 0.3605 0.3463 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.137484 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.391637964 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1617035512 = 26.112108263 sum_i Sigma_oo(i)*n(i)/2= 81.5319587366 *n/2= 81.5802800918 :EORB -0.64951882834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213043070 Ry :2S 001: 2S -59.140686179 Ry :2PP001: 2P* -50.842626280 Ry :2P 001: 2P -49.925225560 Ry :3S 001: 3S -5.805990469 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.602 0.000 0.000 -399.602 :1S 002: 1S -152.080262482 Ry :2S 002: 2S -11.709518542 Ry :2PP002: 2P* -8.114883972 Ry :2P 002: 2P -8.047568935 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507791731 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.219 0.000 0.000 -791.219 :1S 004: 1S -2844.631781726 Ry :2S 004: 2S -451.615989068 Ry :2PP004: 2P* -425.830287365 Ry :2P 004: 2P -395.464938036 Ry :3S 004: 3S -95.620925170 Ry :3PP004: 3P* -84.754960938 Ry :3P 004: 3P -78.836481183 Ry :3DD004: 3D* -59.814628366 Ry :3D 004: 3D -58.548471553 Ry :4S 004: 4S -18.327094059 Ry :4PP004: 4P* -14.330306143 Ry :4P 004: 4P -13.072570211 Ry :4DD004: 4D* -6.524232289 Ry :4D 004: 4D -6.306129987 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201535 0.000000 14883.120497 14889.322032 :RTO002: 2 12.227398 0.000000 2355.950288 2368.177686 :RTO003: 3 15.205278 0.000000 304.047063 319.252341 :RTO004: 4 321.398805 0.000000 350518.774377 350840.173181 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7200511 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661324 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059353 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190522 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435762 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305058 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662547 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059911 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189496 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435517 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003507 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000975 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001263 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000330 :DIS : CHARGE DISTANCE ( 0.0003507 for atom 1 spin 1) 0.0001519 :BIG check (qbig,qrms,qtot) 0.117D-03 0.137D-03 0.152D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73811 DISTAN 0.0001514 :CHARG: CLM CHARGE TOTAL 6.14370 DISTAN 0.0001620 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 151 :INFO : Reduction 0.5682 Expected 0.5089 Next 0.9775 All 0.4433 :INFO : Bounds 0.200D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.215 RED 0.568 PRED 0.509 NEXT 0.978 :INFO : DMIXM and Projections 0.102D+00 0.978D+00 :DIRP : |BROYD|= 0.229D-03 |PRATT|= 0.245D-03 ANGLE= 51.9 DEGREES :DIRB : |BROYD|= 0.960D-03 |PRATT|= 0.737D-03 ANGLE= 27.4 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7304792 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662564 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059870 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189615 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435555 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.557805 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.312 0.000 0.000 49.312 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.652 0.000 0.000 127.652 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.312 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.652 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.312000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.652000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE547:547. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51491E+00 :EFG001: EFG = 1.67138 *10**21 V / m**2 V20 TOT/SRF= 1.44746 -0.07382 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83569 0.00000 0.00000 -0.83569 0.00000 0.00000 0.00000 -0.83569 0.00000 0.00000 -0.83569 0.00000 0.00000 0.00000 1.67138 0.00000 0.00000 1.67138 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.46328 *10**21 V / m**2 V20 TOT/SRF= -0.40121 -0.05011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23164 0.00000 0.00000 0.23164 0.00000 0.00000 0.00000 0.23164 0.00000 0.00000 0.23164 0.00000 0.00000 0.00000 -0.46328 0.00000 0.00000 -0.46328 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66630E+00 :EFG003: EFG = 1.22382 *10**21 V / m**2 V20 TOT/SRF= 1.05986 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61191 0.00000 0.00000 -0.61191 0.00000 0.00000 0.00000 -0.61191 0.00000 0.00000 -0.61191 0.00000 0.00000 0.00000 1.22382 0.00000 0.00000 1.22382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10428E+00 :EFG004: EFG = 1.16852 *10**21 V / m**2 V20 TOT/SRF= 1.01197 0.00533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58426 0.00000 0.00000 -0.58426 0.00000 0.00000 0.00000 -0.58426 0.00000 0.00000 -0.58426 0.00000 0.00000 0.00000 1.16852 0.00000 0.00000 1.16852 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.019 0.000 0.000 449.019 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.465 0.000 0.000 918.465 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4708975E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4708975E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2826079E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2826079E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749595E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749595E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125286E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125286E-02 :DEN : DENSITY INTEGRALS = -15949.672906 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22518 -0.39683 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61750 0.22518 -0.84268 v5,v5c,v5x -1.21125 -0.39683 -0.81442 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35863 1.00388 -0.64525 v5,v5c,v5x 0.35863 1.00388 -0.64525 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189527 -3.3189527 -3.3138485 -3.3138485 -3.3053777 :EIG00006: -3.3042307 -1.6914187 -1.6739785 -0.7678132 -0.6601971 :EIG00011: -0.5031009 -0.5031009 -0.4784135 -0.4680758 -0.4680758 :EIG00016: -0.3797342 -0.2203541 -0.1125841 0.2689670 0.3084102 :EIG00021: 0.3147417 0.3306867 0.3306867 0.3433066 0.3433066 :EIG00026: 0.3572579 0.4006425 0.4063026 0.4063026 0.4522345 :EIG00031: 0.4522345 0.5167437 0.5500659 0.5807002 0.5848226 :EIG00036: 0.5848226 0.6048250 0.7367860 0.7876226 0.8005191 :EIG00041: 0.8005191 0.8124656 0.8749364 0.8802208 0.8893985 :EIG00046: 0.8893985 0.8989054 0.8989054 0.9007315 0.9023521 :EIG00051: 0.9107369 0.9107369 0.9147731 0.9195225 0.9240975 :EIG00056: 0.9240975 0.9551307 0.9734770 1.0001366 1.0323744 :EIG00061: 1.0558284 1.0891605 1.1239744 1.1239744 1.1248032 :EIG00066: 1.1300008 1.1300008 1.2249056 1.2981427 1.2981427 :EIG00071: 1.3101811 1.3895628 1.4508844 1.4508844 1.4801548 :EIG00076: 1.5034159 1.5182484 1.5731399 1.6779056 1.6779056 :EIG00081: 1.7018942 1.7509843 1.7509843 1.9062788 1.9477018 :EIG00086: 1.9477018 1.9626502 1.9909931 1.9909931 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383757 0.448570 2.00000000 :BAN00029: 29 0.400666 0.452694 2.00000000 :BAN00030: 30 0.424923 0.462564 2.00000000 :BAN00031: 31 0.452234 0.477699 2.00000000 :BAN00032: 32 0.464258 0.522646 2.00000000 :BAN00033: 33 0.491424 0.550066 2.00000000 :BAN00034: 34 0.492737 0.585271 1.99856271 :BAN00035: 35 0.520915 0.585271 1.99727098 :BAN00036: 36 0.530197 0.599130 1.77883674 :BAN00037: 37 0.550540 0.707922 0.12043188 :BAN00038: 38 0.551992 0.738336 0.10489769 :BAN00039: 39 0.627412 0.788636 0.00000000 :BAN00040: 40 0.627837 0.800519 0.00000000 :BAN00041: 41 0.791528 0.876944 0.00000000 :BAN00042: 42 0.812466 0.878117 0.00000000 :BAN00043: 43 0.856685 0.884110 0.00000000 Energy to separate low and high energystates: 0.16489 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08352 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65460 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867833 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3767 6.1090 0.0247 2.0966 4.2801 0.0000 1.2482 1.2972 1.0862 2.4774 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3174 0.4106 6.0185 0.5060 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.682398 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906723 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0984 0.0102 0.5636 1.1244 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4304 0.0004 -1.9301 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4133 1.6702 0.4120 0.0970 0.4998 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.380084 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418955 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1815 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3116 0.3253 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.298821 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446298 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3483 0.3605 0.3462 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.112751 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.393974580 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2056026182 = 26.1174831208 sum_i Sigma_oo(i)*n(i)/2= 81.5654973866 *n/2= 81.5529417231 :EORB -0.639047117514 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213012891 Ry :2S 001: 2S -59.140669364 Ry :2PP001: 2P* -50.842607613 Ry :2P 001: 2P -49.925207062 Ry :3S 001: 3S -5.805993706 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.683 0.000 0.000 -399.683 :1S 002: 1S -152.080284707 Ry :2S 002: 2S -11.709535252 Ry :2PP002: 2P* -8.114901162 Ry :2P 002: 2P -8.047586103 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507755670 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.874 0.000 0.000 -790.874 :1S 004: 1S -2844.631772830 Ry :2S 004: 2S -451.615979480 Ry :2PP004: 2P* -425.830277921 Ry :2P 004: 2P -395.464928541 Ry :3S 004: 3S -95.620914663 Ry :3PP004: 3P* -84.754950469 Ry :3P 004: 3P -78.836470690 Ry :3DD004: 3D* -59.814617959 Ry :3D 004: 3D -58.548461133 Ry :4S 004: 4S -18.327084049 Ry :4PP004: 4P* -14.330296202 Ry :4P 004: 4P -13.072560350 Ry :4DD004: 4D* -6.524222615 Ry :4D 004: 4D -6.306120340 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201215 0.000000 14883.119884 14889.321099 :RTO002: 2 12.227550 0.000000 2355.950314 2368.177864 :RTO003: 3 15.205236 0.000000 304.047049 319.252286 :RTO004: 4 321.399029 0.000000 350518.774074 350840.173104 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7203464 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663068 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057922 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189551 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434941 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7304792 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662564 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059870 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189615 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435555 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005726 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001958 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000523 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000451 :DIS : CHARGE DISTANCE ( 0.0005726 for atom 1 spin 1) 0.0002165 :BIG check (qbig,qrms,qtot) 0.191D-03 0.215D-03 0.216D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73795 DISTAN 0.0003764 :CHARG: CLM CHARGE TOTAL 6.14370 DISTAN 0.0003098 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 152 :INFO : Reduction 2.2174 Expected 0.9775 Next 0.2914 All 1.9779 :INFO : Bounds 0.517D-01 0.200D+00 0.343D+00 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 4.001 RED 2.217 PRED 0.978 NEXT 0.291 :INFO : DMIXM and Projections 0.517D-01 0.291D+00 :DIRP : |BROYD|= 0.114D-02 |PRATT|= 0.292D-03 ANGLE= 21.8 DEGREES :DIRB : |BROYD|= 0.336D-02 |PRATT|= 0.733D-03 ANGLE= 36.2 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305210 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662325 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059895 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189588 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435587 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549796 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.336 0.000 0.000 49.336 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.591 0.000 0.000 127.591 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.336 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.591 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.336000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.591000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE548:548. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51492E+00 :EFG001: EFG = 1.65441 *10**21 V / m**2 V20 TOT/SRF= 1.43276 -0.07391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82720 0.00000 0.00000 -0.82720 0.00000 0.00000 0.00000 -0.82720 0.00000 0.00000 -0.82720 0.00000 0.00000 0.00000 1.65441 0.00000 0.00000 1.65441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.46336 *10**21 V / m**2 V20 TOT/SRF= -0.40128 -0.05011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23168 0.00000 0.00000 0.23168 0.00000 0.00000 0.00000 0.23168 0.00000 0.00000 0.23168 0.00000 0.00000 0.00000 -0.46336 0.00000 0.00000 -0.46336 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66631E+00 :EFG003: EFG = 1.22366 *10**21 V / m**2 V20 TOT/SRF= 1.05972 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61183 0.00000 0.00000 -0.61183 0.00000 0.00000 0.00000 -0.61183 0.00000 0.00000 -0.61183 0.00000 0.00000 0.00000 1.22366 0.00000 0.00000 1.22366 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10429E+00 :EFG004: EFG = 1.16021 *10**21 V / m**2 V20 TOT/SRF= 1.00477 0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58011 0.00000 0.00000 -0.58011 0.00000 0.00000 0.00000 -0.58011 0.00000 0.00000 -0.58011 0.00000 0.00000 0.00000 1.16021 0.00000 0.00000 1.16021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.952 0.000 0.000 448.952 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.548 0.000 0.000 918.548 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4704723E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4704723E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2822862E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2822862E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749247E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749247E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125287E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125287E-02 :DEN : DENSITY INTEGRALS = -15949.672507 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22518 -0.39684 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61750 0.22518 -0.84268 v5,v5c,v5x -1.21128 -0.39684 -0.81443 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35863 1.00387 -0.64524 v5,v5c,v5x 0.35863 1.00387 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189753 -3.3189753 -3.3138712 -3.3138712 -3.3053389 :EIG00006: -3.3041919 -1.6914163 -1.6739763 -0.7678088 -0.6601923 :EIG00011: -0.5030988 -0.5030988 -0.4784105 -0.4680738 -0.4680738 :EIG00016: -0.3797314 -0.2203570 -0.1125878 0.2689632 0.3084124 :EIG00021: 0.3147460 0.3306904 0.3306904 0.3433107 0.3433107 :EIG00026: 0.3572522 0.4006188 0.4063024 0.4063024 0.4522391 :EIG00031: 0.4522391 0.5167671 0.5500379 0.5807148 0.5848281 :EIG00036: 0.5848281 0.6047984 0.7367826 0.7876313 0.8005217 :EIG00041: 0.8005217 0.8124707 0.8749203 0.8802219 0.8893988 :EIG00046: 0.8893988 0.8989066 0.8989066 0.9007317 0.9023528 :EIG00051: 0.9107380 0.9107380 0.9147723 0.9195235 0.9240982 :EIG00056: 0.9240982 0.9551319 0.9734795 1.0001373 1.0323796 :EIG00061: 1.0558297 1.0891634 1.1239716 1.1239716 1.1248056 :EIG00066: 1.1300022 1.1300022 1.2249094 1.2981419 1.2981419 :EIG00071: 1.3101860 1.3895636 1.4508818 1.4508818 1.4801482 :EIG00076: 1.5034142 1.5182476 1.5731351 1.6779036 1.6779036 :EIG00081: 1.7018923 1.7509830 1.7509830 1.9062855 1.9477016 :EIG00086: 1.9477016 1.9626498 1.9909924 1.9909924 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383759 0.448571 2.00000000 :BAN00029: 29 0.400643 0.452698 2.00000000 :BAN00030: 30 0.424927 0.462570 2.00000000 :BAN00031: 31 0.452239 0.477689 2.00000000 :BAN00032: 32 0.464263 0.522670 2.00000000 :BAN00033: 33 0.491424 0.550038 2.00000000 :BAN00034: 34 0.492736 0.585277 1.99856874 :BAN00035: 35 0.520910 0.585277 1.99728361 :BAN00036: 36 0.530201 0.599142 1.77867862 :BAN00037: 37 0.550527 0.707923 0.12050081 :BAN00038: 38 0.551983 0.738332 0.10496821 :BAN00039: 39 0.627403 0.788640 0.00000000 :BAN00040: 40 0.627828 0.800522 0.00000000 :BAN00041: 41 0.791531 0.876945 0.00000000 :BAN00042: 42 0.812471 0.878117 0.00000000 :BAN00043: 43 0.856688 0.884111 0.00000000 Energy to separate low and high energystates: 0.16489 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08353 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65461 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867805 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3767 6.1089 0.0247 2.0966 4.2801 0.0000 1.2480 1.2973 1.0864 2.4773 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3174 0.4106 6.0185 0.5060 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.698471 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906732 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0984 0.0102 0.5636 1.1244 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3345 0.0014 -1.4304 0.0004 -1.9301 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4133 1.6702 0.4120 0.0970 0.4998 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.379575 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418948 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1815 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3253 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.298992 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446306 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3483 0.3605 0.3462 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.112894 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.393937879 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2056026182 = 26.1174831208 sum_i Sigma_oo(i)*n(i)/2= 81.5654973866 *n/2= 81.5529417231 :EORB -0.639047117514 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212987140 Ry :2S 001: 2S -59.140653037 Ry :2PP001: 2P* -50.842589914 Ry :2P 001: 2P -49.925189492 Ry :3S 001: 3S -5.805995731 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.641 0.000 0.000 -399.641 :1S 002: 1S -152.080302009 Ry :2S 002: 2S -11.709540382 Ry :2PP002: 2P* -8.114907374 Ry :2P 002: 2P -8.047592276 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507746914 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.953 0.000 0.000 -790.953 :1S 004: 1S -2844.631791793 Ry :2S 004: 2S -451.615994255 Ry :2PP004: 2P* -425.830293591 Ry :2P 004: 2P -395.464943896 Ry :3S 004: 3S -95.620922403 Ry :3PP004: 3P* -84.754958550 Ry :3P 004: 3P -78.836478440 Ry :3DD004: 3D* -59.814626598 Ry :3D 004: 3D -58.548469651 Ry :4S 004: 4S -18.327085964 Ry :4PP004: 4P* -14.330297963 Ry :4P 004: 4P -13.072561856 Ry :4DD004: 4D* -6.524223685 Ry :4D 004: 4D -6.306121329 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201153 0.000000 14883.119643 14889.320796 :RTO002: 2 12.227554 0.000000 2355.950283 2368.177837 :RTO003: 3 15.205225 0.000000 304.047048 319.252272 :RTO004: 4 321.399128 0.000000 350518.774526 350840.173654 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7203829 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662793 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058008 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189480 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435017 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305210 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662325 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059895 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189588 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435587 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005734 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001815 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000399 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000398 :DIS : CHARGE DISTANCE ( 0.0005734 for atom 1 spin 1) 0.0002087 :BIG check (qbig,qrms,qtot) 0.191D-03 0.214D-03 0.209D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73766 DISTAN 0.0003018 :CHARG: CLM CHARGE TOTAL 6.14370 DISTAN 0.0002470 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 153 :INFO : Reduction 0.7996 Expected 0.2914 Next 0.3566 All 0.7980 :INFO : Bounds 0.648D-01 0.200D+00 0.280D+00 0.648D-01 :DIRM : MEMORY 8/8 RESCALE 3.813 RED 0.800 PRED 0.291 NEXT 0.357 :INFO : DMIXM and Projections 0.648D-01 0.357D+00 :DIRP : |BROYD|= 0.390D-03 |PRATT|= 0.280D-03 ANGLE= 22.0 DEGREES :DIRB : |BROYD|= 0.123D-02 |PRATT|= 0.727D-03 ANGLE= 28.4 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305685 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662231 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059835 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189535 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435557 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549782 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.311 0.000 0.000 49.311 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.595 0.000 0.000 127.595 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.311 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.595 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.311000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.595000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE549:549. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51493E+00 :EFG001: EFG = 1.64906 *10**21 V / m**2 V20 TOT/SRF= 1.42813 -0.07394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82453 0.00000 0.00000 -0.82453 0.00000 0.00000 0.00000 -0.82453 0.00000 0.00000 -0.82453 0.00000 0.00000 0.00000 1.64906 0.00000 0.00000 1.64906 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.46332 *10**21 V / m**2 V20 TOT/SRF= -0.40125 -0.05010 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23166 0.00000 0.00000 0.23166 0.00000 0.00000 0.00000 0.23166 0.00000 0.00000 0.23166 0.00000 0.00000 0.00000 -0.46332 0.00000 0.00000 -0.46332 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66630E+00 :EFG003: EFG = 1.22361 *10**21 V / m**2 V20 TOT/SRF= 1.05968 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61181 0.00000 0.00000 -0.61181 0.00000 0.00000 0.00000 -0.61181 0.00000 0.00000 -0.61181 0.00000 0.00000 0.00000 1.22361 0.00000 0.00000 1.22361 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10428E+00 :EFG004: EFG = 1.15712 *10**21 V / m**2 V20 TOT/SRF= 1.00210 0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57856 0.00000 0.00000 -0.57856 0.00000 0.00000 0.00000 -0.57856 0.00000 0.00000 -0.57856 0.00000 0.00000 0.00000 1.15712 0.00000 0.00000 1.15712 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.814 0.000 0.000 448.814 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.773 0.000 0.000 918.773 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4703004E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4703004E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2822067E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2822067E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749161E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749161E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125289E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125289E-02 :DEN : DENSITY INTEGRALS = -15949.670670 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22517 -0.39684 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61751 0.22517 -0.84268 v5,v5c,v5x -1.21128 -0.39684 -0.81444 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35863 1.00387 -0.64524 v5,v5c,v5x 0.35863 1.00387 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189895 -3.3189895 -3.3138854 -3.3138854 -3.3053300 :EIG00006: -3.3041830 -1.6914215 -1.6739813 -0.7678154 -0.6602006 :EIG00011: -0.5031040 -0.5031040 -0.4784141 -0.4680789 -0.4680789 :EIG00016: -0.3797353 -0.2203518 -0.1125838 0.2689593 0.3084156 :EIG00021: 0.3147390 0.3306848 0.3306848 0.3433143 0.3433143 :EIG00026: 0.3572483 0.4006106 0.4063059 0.4063059 0.4522319 :EIG00031: 0.4522319 0.5167745 0.5500258 0.5807184 0.5848298 :EIG00036: 0.5848298 0.6047846 0.7367806 0.7876322 0.8005219 :EIG00041: 0.8005219 0.8124693 0.8749152 0.8802146 0.8893917 :EIG00046: 0.8893917 0.8989008 0.8989008 0.9007252 0.9023478 :EIG00051: 0.9107317 0.9107317 0.9147733 0.9195169 0.9240909 :EIG00056: 0.9240909 0.9551275 0.9734757 1.0001333 1.0323780 :EIG00061: 1.0558251 1.0891643 1.1239709 1.1239709 1.1248034 :EIG00066: 1.1300013 1.1300013 1.2249094 1.2981398 1.2981398 :EIG00071: 1.3101853 1.3895647 1.4508817 1.4508817 1.4801483 :EIG00076: 1.5034186 1.5182491 1.5731317 1.6779042 1.6779042 :EIG00081: 1.7018969 1.7509796 1.7509796 1.9062878 1.9477008 :EIG00086: 1.9477008 1.9626512 1.9909941 1.9909941 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383755 0.448573 2.00000000 :BAN00029: 29 0.400634 0.452691 2.00000000 :BAN00030: 30 0.424922 0.462572 2.00000000 :BAN00031: 31 0.452232 0.477685 2.00000000 :BAN00032: 32 0.464264 0.522678 2.00000000 :BAN00033: 33 0.491423 0.550026 2.00000000 :BAN00034: 34 0.492735 0.585278 1.99856943 :BAN00035: 35 0.520907 0.585278 1.99728422 :BAN00036: 36 0.530200 0.599144 1.77863592 :BAN00037: 37 0.550522 0.707922 0.12052145 :BAN00038: 38 0.551979 0.738330 0.10498898 :BAN00039: 39 0.627397 0.788640 0.00000000 :BAN00040: 40 0.627823 0.800522 0.00000000 :BAN00041: 41 0.791530 0.876939 0.00000000 :BAN00042: 42 0.812469 0.878111 0.00000000 :BAN00043: 43 0.856685 0.884106 0.00000000 Energy to separate low and high energystates: 0.16489 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08353 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65461 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867833 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3767 6.1090 0.0247 2.0966 4.2801 0.0000 1.2480 1.2974 1.0864 2.4773 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3174 0.4106 6.0185 0.5060 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.704528 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906719 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0984 0.0102 0.5636 1.1244 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3345 0.0014 -1.4304 0.0004 -1.9301 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4133 1.6702 0.4120 0.0970 0.4998 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.379398 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418959 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1815 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3116 0.3253 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.299010 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446309 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3483 0.3605 0.3462 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.112849 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.394167770 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2056026182 = 26.1174831208 sum_i Sigma_oo(i)*n(i)/2= 81.5654973866 *n/2= 81.5529417231 :EORB -0.639047117514 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213010085 Ry :2S 001: 2S -59.140672760 Ry :2PP001: 2P* -50.842610213 Ry :2P 001: 2P -49.925209738 Ry :3S 001: 3S -5.806003244 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.547 0.000 0.000 -399.547 :1S 002: 1S -152.080307303 Ry :2S 002: 2S -11.709540082 Ry :2PP002: 2P* -8.114907554 Ry :2P 002: 2P -8.047592436 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507757838 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.153 0.000 0.000 -791.153 :1S 004: 1S -2844.631808925 Ry :2S 004: 2S -451.616009811 Ry :2PP004: 2P* -425.830309488 Ry :2P 004: 2P -395.464959673 Ry :3S 004: 3S -95.620935066 Ry :3PP004: 3P* -84.754971357 Ry :3P 004: 3P -78.836491096 Ry :3DD004: 3D* -59.814639646 Ry :3D 004: 3D -58.548482647 Ry :4S 004: 4S -18.327095234 Ry :4PP004: 4P* -14.330307100 Ry :4P 004: 4P -13.072570801 Ry :4DD004: 4D* -6.524232259 Ry :4D 004: 4D -6.306129840 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201081 0.000000 14883.120050 14889.321131 :RTO002: 2 12.227545 0.000000 2355.950293 2368.177838 :RTO003: 3 15.205241 0.000000 304.047051 319.252291 :RTO004: 4 321.399256 0.000000 350518.774994 350840.174250 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7203253 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663067 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057878 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189594 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435048 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305685 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662231 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059835 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189535 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435557 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005096 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001859 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000454 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000350 :DIS : CHARGE DISTANCE ( 0.0005096 for atom 1 spin 1) 0.0001940 :BIG check (qbig,qrms,qtot) 0.170D-03 0.193D-03 0.194D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73764 DISTAN 0.0002747 :CHARG: CLM CHARGE TOTAL 6.14370 DISTAN 0.0002149 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 154 :INFO : Reduction 0.8903 Expected 0.3566 Next 0.3200 All 0.8756 :INFO : Bounds 0.740D-01 0.200D+00 0.312D+00 0.740D-01 :DIRM : MEMORY 8/8 RESCALE 3.637 RED 0.890 PRED 0.357 NEXT 0.320 :INFO : DMIXM and Projections 0.740D-01 0.320D+00 :DIRP : |BROYD|= 0.872D-03 |PRATT|= 0.278D-03 ANGLE= 10.3 DEGREES :DIRB : |BROYD|= 0.228D-02 |PRATT|= 0.722D-03 ANGLE= 14.5 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7306593 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662298 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059405 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189538 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435462 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549784 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.267 0.000 0.000 49.267 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.620 0.000 0.000 127.620 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.267 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.620 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.267000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.620000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE550:550. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51497E+00 :EFG001: EFG = 1.63925 *10**21 V / m**2 V20 TOT/SRF= 1.41964 -0.07398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81963 0.00000 0.00000 -0.81963 0.00000 0.00000 0.00000 -0.81963 0.00000 0.00000 -0.81963 0.00000 0.00000 0.00000 1.63925 0.00000 0.00000 1.63925 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.46412 *10**21 V / m**2 V20 TOT/SRF= -0.40194 -0.05011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23206 0.00000 0.00000 0.23206 0.00000 0.00000 0.00000 0.23206 0.00000 0.00000 0.23206 0.00000 0.00000 0.00000 -0.46412 0.00000 0.00000 -0.46412 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66629E+00 :EFG003: EFG = 1.22336 *10**21 V / m**2 V20 TOT/SRF= 1.05946 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61168 0.00000 0.00000 -0.61168 0.00000 0.00000 0.00000 -0.61168 0.00000 0.00000 -0.61168 0.00000 0.00000 0.00000 1.22336 0.00000 0.00000 1.22336 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10427E+00 :EFG004: EFG = 1.14802 *10**21 V / m**2 V20 TOT/SRF= 0.99422 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57401 0.00000 0.00000 -0.57401 0.00000 0.00000 0.00000 -0.57401 0.00000 0.00000 -0.57401 0.00000 0.00000 0.00000 1.14802 0.00000 0.00000 1.14802 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.496 0.000 0.000 448.496 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.864 0.000 0.000 918.864 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4698263E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4698263E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820107E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820107E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748960E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748960E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125334E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125334E-02 :DEN : DENSITY INTEGRALS = -15949.666688 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22516 -0.39682 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61752 0.22516 -0.84268 v5,v5c,v5x -1.21127 -0.39682 -0.81445 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35863 1.00386 -0.64523 v5,v5c,v5x 0.35863 1.00386 -0.64523 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190095 -3.3190095 -3.3139056 -3.3139056 -3.3053077 :EIG00006: -3.3041607 -1.6914344 -1.6739945 -0.7678205 -0.6602037 :EIG00011: -0.5031165 -0.5031165 -0.4784233 -0.4680920 -0.4680920 :EIG00016: -0.3797412 -0.2203453 -0.1125829 0.2689553 0.3084184 :EIG00021: 0.3147339 0.3306811 0.3306811 0.3433221 0.3433221 :EIG00026: 0.3572454 0.4006009 0.4063121 0.4063121 0.4522286 :EIG00031: 0.4522286 0.5167923 0.5500101 0.5807257 0.5848376 :EIG00036: 0.5848376 0.6047651 0.7367744 0.7876314 0.8005195 :EIG00041: 0.8005195 0.8124630 0.8749075 0.8801981 0.8893741 :EIG00046: 0.8893741 0.8988858 0.8988858 0.9007079 0.9023342 :EIG00051: 0.9107157 0.9107157 0.9147726 0.9195012 0.9240732 :EIG00056: 0.9240732 0.9551156 0.9734662 1.0001230 1.0323733 :EIG00061: 1.0558131 1.0891666 1.1239674 1.1239674 1.1247978 :EIG00066: 1.1299995 1.1299995 1.2249092 1.2981337 1.2981337 :EIG00071: 1.3101848 1.3895648 1.4508786 1.4508786 1.4801455 :EIG00076: 1.5034217 1.5182483 1.5731216 1.6779058 1.6779058 :EIG00081: 1.7019048 1.7509725 1.7509725 1.9062911 1.9476968 :EIG00086: 1.9476968 1.9626533 1.9909954 1.9909954 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383753 0.448581 2.00000000 :BAN00029: 29 0.400625 0.452688 2.00000000 :BAN00030: 30 0.424920 0.462579 2.00000000 :BAN00031: 31 0.452229 0.477682 2.00000000 :BAN00032: 32 0.464271 0.522696 2.00000000 :BAN00033: 33 0.491422 0.550010 2.00000000 :BAN00034: 34 0.492739 0.585286 1.99856545 :BAN00035: 35 0.520907 0.585286 1.99727318 :BAN00036: 36 0.530203 0.599149 1.77857640 :BAN00037: 37 0.550516 0.707919 0.12055718 :BAN00038: 38 0.551975 0.738324 0.10502779 :BAN00039: 39 0.627391 0.788637 0.00000000 :BAN00040: 40 0.627816 0.800520 0.00000000 :BAN00041: 41 0.791527 0.876923 0.00000000 :BAN00042: 42 0.812463 0.878097 0.00000000 :BAN00043: 43 0.856675 0.884091 0.00000000 Energy to separate low and high energystates: 0.16490 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08354 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65462 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867806 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3767 6.1090 0.0247 2.0966 4.2801 0.0000 1.2478 1.2974 1.0865 2.4772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3174 0.4106 6.0185 0.5060 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.715820 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906741 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0984 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3345 0.0014 -1.4305 0.0004 -1.9302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4133 1.6702 0.4120 0.0970 0.4998 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.379180 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418943 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1815 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3253 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.299135 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446336 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3483 0.3605 0.3462 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.112462 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.394395713 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2056026182 = 26.1174831208 sum_i Sigma_oo(i)*n(i)/2= 81.5654973866 *n/2= 81.5529417231 :EORB -0.639047117514 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213035285 Ry :2S 001: 2S -59.140702149 Ry :2PP001: 2P* -50.842639519 Ry :2P 001: 2P -49.925239045 Ry :3S 001: 3S -5.806011400 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.360 0.000 0.000 -399.360 :1S 002: 1S -152.080358218 Ry :2S 002: 2S -11.709568174 Ry :2PP002: 2P* -8.114937591 Ry :2P 002: 2P -8.047622383 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507751278 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.257 0.000 0.000 -791.257 :1S 004: 1S -2844.631846668 Ry :2S 004: 2S -451.616044199 Ry :2PP004: 2P* -425.830344604 Ry :2P 004: 2P -395.464994533 Ry :3S 004: 3S -95.620963407 Ry :3PP004: 3P* -84.754999997 Ry :3P 004: 3P -78.836519430 Ry :3DD004: 3D* -59.814668784 Ry :3D 004: 3D -58.548511676 Ry :4S 004: 4S -18.327116944 Ry :4PP004: 4P* -14.330328554 Ry :4P 004: 4P -13.072591883 Ry :4DD004: 4D* -6.524252616 Ry :4D 004: 4D -6.306150074 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200870 0.000000 14883.120652 14889.321522 :RTO002: 2 12.227643 0.000000 2355.950402 2368.178045 :RTO003: 3 15.205209 0.000000 304.047041 319.252250 :RTO004: 4 321.399766 0.000000 350518.775753 350840.175519 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7203129 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662798 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058106 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189431 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435315 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7306593 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662298 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059405 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189538 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435462 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003681 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001251 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000238 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000112 :DIS : CHARGE DISTANCE ( 0.0003681 for atom 1 spin 1) 0.0001320 :BIG check (qbig,qrms,qtot) 0.123D-03 0.138D-03 0.132D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73754 DISTAN 0.0002074 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0001547 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 155 :INFO : Reduction 0.7377 Expected 0.3200 Next 0.2673 All 0.7248 :INFO : Bounds 0.102D+00 0.200D+00 0.374D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.470 RED 0.738 PRED 0.320 NEXT 0.267 :INFO : DMIXM and Projections 0.102D+00 0.267D+00 :DIRP : |BROYD|= 0.185D-02 |PRATT|= 0.276D-03 ANGLE= 9.8 DEGREES :DIRB : |BROYD|= 0.482D-02 |PRATT|= 0.718D-03 ANGLE= 12.7 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7308490 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662455 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058456 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189516 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435328 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549773 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.136 0.000 0.000 49.136 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.607 0.000 0.000 127.607 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.136 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.607 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.136000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.607000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE551:551. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51503E+00 :EFG001: EFG = 1.61927 *10**21 V / m**2 V20 TOT/SRF= 1.40233 -0.07410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80964 0.00000 0.00000 -0.80964 0.00000 0.00000 0.00000 -0.80964 0.00000 0.00000 -0.80964 0.00000 0.00000 0.00000 1.61927 0.00000 0.00000 1.61927 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.46640 *10**21 V / m**2 V20 TOT/SRF= -0.40391 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23320 0.00000 0.00000 0.23320 0.00000 0.00000 0.00000 0.23320 0.00000 0.00000 0.23320 0.00000 0.00000 0.00000 -0.46640 0.00000 0.00000 -0.46640 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66629E+00 :EFG003: EFG = 1.22274 *10**21 V / m**2 V20 TOT/SRF= 1.05892 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61137 0.00000 0.00000 -0.61137 0.00000 0.00000 0.00000 -0.61137 0.00000 0.00000 -0.61137 0.00000 0.00000 0.00000 1.22274 0.00000 0.00000 1.22274 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10426E+00 :EFG004: EFG = 1.12716 *10**21 V / m**2 V20 TOT/SRF= 0.97615 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56358 0.00000 0.00000 -0.56358 0.00000 0.00000 0.00000 -0.56358 0.00000 0.00000 -0.56358 0.00000 0.00000 0.00000 1.12716 0.00000 0.00000 1.12716 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.008 0.000 0.000 448.008 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.840 0.000 0.000 918.840 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687627E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687627E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815753E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815753E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748495E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748495E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125426E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125426E-02 :DEN : DENSITY INTEGRALS = -15949.659045 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22516 -0.39680 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61753 0.22516 -0.84268 v5,v5c,v5x -1.21127 -0.39680 -0.81447 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35863 1.00385 -0.64522 v5,v5c,v5x 0.35863 1.00385 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190658 -3.3190658 -3.3139623 -3.3139623 -3.3052777 :EIG00006: -3.3041307 -1.6914536 -1.6740142 -0.7678251 -0.6602041 :EIG00011: -0.5031353 -0.5031353 -0.4784362 -0.4681120 -0.4681120 :EIG00016: -0.3797488 -0.2203401 -0.1125894 0.2689461 0.3084169 :EIG00021: 0.3147294 0.3306780 0.3306780 0.3433276 0.3433276 :EIG00026: 0.3572368 0.4005660 0.4063153 0.4063153 0.4522270 :EIG00031: 0.4522270 0.5168162 0.5499633 0.5807319 0.5848407 :EIG00036: 0.5848407 0.6047099 0.7367608 0.7876289 0.8005062 :EIG00041: 0.8005062 0.8124537 0.8748809 0.8801741 0.8893471 :EIG00046: 0.8893471 0.8988630 0.8988630 0.9006808 0.9023128 :EIG00051: 0.9106916 0.9106916 0.9147682 0.9194779 0.9240462 :EIG00056: 0.9240462 0.9550968 0.9734518 1.0001066 1.0323671 :EIG00061: 1.0557950 1.0891696 1.1239591 1.1239591 1.1247884 :EIG00066: 1.1299971 1.1299971 1.2249085 1.2981212 1.2981212 :EIG00071: 1.3101845 1.3895633 1.4508711 1.4508711 1.4801309 :EIG00076: 1.5034216 1.5182434 1.5731026 1.6779059 1.6779059 :EIG00081: 1.7019138 1.7509595 1.7509595 1.9062968 1.9476879 :EIG00086: 1.9476879 1.9626549 1.9909951 1.9909951 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383750 0.448590 2.00000000 :BAN00029: 29 0.400590 0.452687 2.00000000 :BAN00030: 30 0.424919 0.462581 2.00000000 :BAN00031: 31 0.452227 0.477663 2.00000000 :BAN00032: 32 0.464272 0.522720 2.00000000 :BAN00033: 33 0.491411 0.549963 2.00000000 :BAN00034: 34 0.492733 0.585289 1.99856322 :BAN00035: 35 0.520894 0.585289 1.99726428 :BAN00036: 36 0.530196 0.599152 1.77844815 :BAN00037: 37 0.550492 0.707907 0.12063152 :BAN00038: 38 0.551956 0.738309 0.10510507 :BAN00039: 39 0.627363 0.788626 0.00000000 :BAN00040: 40 0.627789 0.800506 0.00000000 :BAN00041: 41 0.791512 0.876899 0.00000000 :BAN00042: 42 0.812454 0.878074 0.00000000 :BAN00043: 43 0.856659 0.884068 0.00000000 Energy to separate low and high energystates: 0.16491 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08354 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65461 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867826 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3767 6.1090 0.0247 2.0966 4.2801 0.0000 1.2476 1.2976 1.0868 2.4770 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2715 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3174 0.4106 6.0186 0.5060 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.738179 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906779 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6881 0.0984 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3346 0.0014 -1.4305 0.0004 -1.9303 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4133 1.6703 0.4120 0.0970 0.4998 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.378494 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418906 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3253 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.299441 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446371 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3483 0.3605 0.3462 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.111883 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.395154638 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2056026182 = 26.1174831208 sum_i Sigma_oo(i)*n(i)/2= 81.5654973866 *n/2= 81.5529417231 :EORB -0.639047117514 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213090756 Ry :2S 001: 2S -59.140774455 Ry :2PP001: 2P* -50.842710655 Ry :2P 001: 2P -49.925310272 Ry :3S 001: 3S -5.806043797 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.122 0.000 0.000 -399.122 :1S 002: 1S -152.080473618 Ry :2S 002: 2S -11.709636200 Ry :2PP002: 2P* -8.115009681 Ry :2P 002: 2P -8.047694283 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507734681 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.303 0.000 0.000 -791.303 :1S 004: 1S -2844.631907521 Ry :2S 004: 2S -451.616098762 Ry :2PP004: 2P* -425.830400529 Ry :2P 004: 2P -395.465049980 Ry :3S 004: 3S -95.621006981 Ry :3PP004: 3P* -84.755044107 Ry :3P 004: 3P -78.836563002 Ry :3DD004: 3D* -59.814713781 Ry :3D 004: 3D -58.548556480 Ry :4S 004: 4S -18.327149644 Ry :4PP004: 4P* -14.330360860 Ry :4P 004: 4P -13.072623605 Ry :4DD004: 4D* -6.524283216 Ry :4D 004: 4D -6.306180480 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200465 0.000000 14883.121709 14889.322175 :RTO002: 2 12.227874 0.000000 2355.950622 2368.178496 :RTO003: 3 15.205151 0.000000 304.047024 319.252176 :RTO004: 4 321.400527 0.000000 350518.776794 350840.177322 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7201999 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662998 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058481 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189063 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435674 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7308490 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662455 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058456 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189516 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435328 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000984 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000165 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000395 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000267 :DIS : CHARGE DISTANCE ( 0.0000984 for atom 1 spin 1) 0.0000453 :BIG check (qbig,qrms,qtot) 0.328D-04 0.391D-04 0.453D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73726 DISTAN 0.0000678 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0000405 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.327D+01 :INFO : Number of Memory Steps 8 Skipping 156 :INFO : Reduction 0.2959 Expected 0.2673 Next 0.6511 All 0.2712 :INFO : Bounds 0.200D+00 0.200D+00 0.154D+00 0.154D+00 :DIRM : MEMORY 8/8 RESCALE 3.265 RED 0.296 PRED 0.267 NEXT 0.651 :INFO : DMIXM and Projections 0.154D+00 0.651D+00 :DIRP : |BROYD|= 0.264D-03 |PRATT|= 0.128D-03 ANGLE= 67.2 DEGREES :DIRB : |BROYD|= 0.118D-02 |PRATT|= 0.290D-03 ANGLE= 92.4 DEGREES MSEC1 MIXING SCHEME WITH 0.154 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7307791 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662631 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058533 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189470 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435470 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549764 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.886 0.000 0.000 48.886 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.537 0.000 0.000 127.537 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.886 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.537 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.886000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.537000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE552:552. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51501E+00 :EFG001: EFG = 1.62284 *10**21 V / m**2 V20 TOT/SRF= 1.40542 -0.07411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81142 0.00000 0.00000 -0.81142 0.00000 0.00000 0.00000 -0.81142 0.00000 0.00000 -0.81142 0.00000 0.00000 0.00000 1.62284 0.00000 0.00000 1.62284 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46743 *10**21 V / m**2 V20 TOT/SRF= -0.40481 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23371 0.00000 0.00000 0.23371 0.00000 0.00000 0.00000 0.23371 0.00000 0.00000 0.23371 0.00000 0.00000 0.00000 -0.46743 0.00000 0.00000 -0.46743 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66629E+00 :EFG003: EFG = 1.22266 *10**21 V / m**2 V20 TOT/SRF= 1.05885 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61133 0.00000 0.00000 -0.61133 0.00000 0.00000 0.00000 -0.61133 0.00000 0.00000 -0.61133 0.00000 0.00000 0.00000 1.22266 0.00000 0.00000 1.22266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10427E+00 :EFG004: EFG = 1.12615 *10**21 V / m**2 V20 TOT/SRF= 0.97527 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56307 0.00000 0.00000 -0.56307 0.00000 0.00000 0.00000 -0.56307 0.00000 0.00000 -0.56307 0.00000 0.00000 0.00000 1.12615 0.00000 0.00000 1.12615 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.403 0.000 0.000 448.403 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.600 0.000 0.000 918.600 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687641E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687641E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815473E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815473E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748420E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748420E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125409E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125409E-02 :DEN : DENSITY INTEGRALS = -15949.663007 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22517 -0.39682 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61751 0.22517 -0.84268 v5,v5c,v5x -1.21128 -0.39682 -0.81447 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35863 1.00385 -0.64522 v5,v5c,v5x 0.35863 1.00385 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190510 -3.3190510 -3.3139472 -3.3139472 -3.3052830 :EIG00006: -3.3041359 -1.6914416 -1.6740022 -0.7678197 -0.6602000 :EIG00011: -0.5031244 -0.5031244 -0.4784274 -0.4681010 -0.4681010 :EIG00016: -0.3797433 -0.2203526 -0.1125989 0.2689476 0.3084116 :EIG00021: 0.3147348 0.3306817 0.3306817 0.3433203 0.3433203 :EIG00026: 0.3572372 0.4005686 0.4063059 0.4063059 0.4522314 :EIG00031: 0.4522314 0.5168088 0.5499730 0.5807298 0.5848367 :EIG00036: 0.5848367 0.6047221 0.7367619 0.7876309 0.8005056 :EIG00041: 0.8005056 0.8124598 0.8748817 0.8801913 0.8893643 :EIG00046: 0.8893643 0.8988779 0.8988779 0.9006970 0.9023258 :EIG00051: 0.9107080 0.9107080 0.9147637 0.9194942 0.9240639 :EIG00056: 0.9240639 0.9551058 0.9734624 1.0001148 1.0323731 :EIG00061: 1.0558050 1.0891672 1.1239586 1.1239586 1.1247923 :EIG00066: 1.1299978 1.1299978 1.2249078 1.2981228 1.2981228 :EIG00071: 1.3101842 1.3895612 1.4508702 1.4508702 1.4801264 :EIG00076: 1.5034117 1.5182413 1.5731056 1.6779026 1.6779026 :EIG00081: 1.7019017 1.7509624 1.7509624 1.9062959 1.9476883 :EIG00086: 1.9476883 1.9626490 1.9909906 1.9909906 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383752 0.448582 2.00000000 :BAN00029: 29 0.400592 0.452689 2.00000000 :BAN00030: 30 0.424922 0.462578 2.00000000 :BAN00031: 31 0.452231 0.477664 2.00000000 :BAN00032: 32 0.464269 0.522713 2.00000000 :BAN00033: 33 0.491412 0.549973 2.00000000 :BAN00034: 34 0.492732 0.585285 1.99856634 :BAN00035: 35 0.520895 0.585285 1.99727294 :BAN00036: 36 0.530197 0.599151 1.77844851 :BAN00037: 37 0.550495 0.707908 0.12061953 :BAN00038: 38 0.551958 0.738310 0.10509267 :BAN00039: 39 0.627368 0.788627 0.00000000 :BAN00040: 40 0.627794 0.800506 0.00000000 :BAN00041: 41 0.791513 0.876916 0.00000000 :BAN00042: 42 0.812460 0.878088 0.00000000 :BAN00043: 43 0.856669 0.884082 0.00000000 Energy to separate low and high energystates: 0.16489 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08354 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65461 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867782 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3767 6.1090 0.0247 2.0966 4.2801 0.0000 1.2477 1.2975 1.0867 2.4770 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3174 0.4106 6.0185 0.5060 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.732541 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906798 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6881 0.0984 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3346 0.0014 -1.4305 0.0004 -1.9303 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4133 1.6703 0.4120 0.0970 0.4998 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.378383 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418920 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.299457 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446349 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3483 0.3605 0.3462 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.112198 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.394955304 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2056026182 = 26.1174831208 sum_i Sigma_oo(i)*n(i)/2= 81.5654973866 *n/2= 81.5529417231 :EORB -0.639047117514 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213021186 Ry :2S 001: 2S -59.140726972 Ry :2PP001: 2P* -50.842660021 Ry :2P 001: 2P -49.925259924 Ry :3S 001: 3S -5.806033834 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.443 0.000 0.000 -399.443 :1S 002: 1S -152.080467286 Ry :2S 002: 2S -11.709638051 Ry :2PP002: 2P* -8.115010902 Ry :2P 002: 2P -8.047695535 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507738479 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.101 0.000 0.000 -791.101 :1S 004: 1S -2844.631869853 Ry :2S 004: 2S -451.616063117 Ry :2PP004: 2P* -425.830364432 Ry :2P 004: 2P -395.465014042 Ry :3S 004: 3S -95.620975781 Ry :3PP004: 3P* -84.755012675 Ry :3P 004: 3P -78.836531836 Ry :3DD004: 3D* -59.814681946 Ry :3D 004: 3D -58.548524733 Ry :4S 004: 4S -18.327125923 Ry :4PP004: 4P* -14.330337489 Ry :4P 004: 4P -13.072600717 Ry :4DD004: 4D* -6.524261294 Ry :4D 004: 4D -6.306158720 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200579 0.000000 14883.120548 14889.321127 :RTO002: 2 12.227887 0.000000 2355.950553 2368.178440 :RTO003: 3 15.205181 0.000000 304.047032 319.252213 :RTO004: 4 321.399930 0.000000 350518.775420 350840.175350 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7202663 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662559 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058674 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189202 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435448 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7307791 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662631 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058533 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189470 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435470 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001217 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000129 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000208 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000039 :DIS : CHARGE DISTANCE ( 0.0001217 for atom 1 spin 1) 0.0000398 :BIG check (qbig,qrms,qtot) 0.406D-04 0.439D-04 0.398D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73705 DISTAN 0.0000633 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0000557 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.317D+01 :INFO : Number of Memory Steps 8 Skipping 157 :INFO : Reduction 1.1764 Expected 0.6511 Next 0.1799 All 1.3060 :INFO : Bounds 0.118D+00 0.200D+00 0.556D+00 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 3.174 RED 1.176 PRED 0.651 NEXT 0.180 :INFO : DMIXM and Projections 0.118D+00 0.180D+00 :DIRP : |BROYD|= 0.429D-03 |PRATT|= 0.888D-04 ANGLE= 11.1 DEGREES :DIRB : |BROYD|= 0.999D-03 |PRATT|= 0.289D-03 ANGLE= 24.8 DEGREES MSEC1 MIXING SCHEME WITH 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7307964 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662699 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058434 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189380 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435505 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549757 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.960 0.000 0.000 48.960 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.499 0.000 0.000 127.499 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.960 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.499 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.960000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.499000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE553:553. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51501E+00 :EFG001: EFG = 1.61982 *10**21 V / m**2 V20 TOT/SRF= 1.40280 -0.07414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80991 0.00000 0.00000 -0.80991 0.00000 0.00000 0.00000 -0.80991 0.00000 0.00000 -0.80991 0.00000 0.00000 0.00000 1.61982 0.00000 0.00000 1.61982 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46843 *10**21 V / m**2 V20 TOT/SRF= -0.40567 -0.05018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23422 0.00000 0.00000 0.23422 0.00000 0.00000 0.00000 0.23422 0.00000 0.00000 0.23422 0.00000 0.00000 0.00000 -0.46843 0.00000 0.00000 -0.46843 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66629E+00 :EFG003: EFG = 1.22249 *10**21 V / m**2 V20 TOT/SRF= 1.05871 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61125 0.00000 0.00000 -0.61125 0.00000 0.00000 0.00000 -0.61125 0.00000 0.00000 -0.61125 0.00000 0.00000 0.00000 1.22249 0.00000 0.00000 1.22249 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10426E+00 :EFG004: EFG = 1.12049 *10**21 V / m**2 V20 TOT/SRF= 0.97038 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56025 0.00000 0.00000 -0.56025 0.00000 0.00000 0.00000 -0.56025 0.00000 0.00000 -0.56025 0.00000 0.00000 0.00000 1.12049 0.00000 0.00000 1.12049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.498 0.000 0.000 448.498 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.751 0.000 0.000 918.751 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684962E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684962E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814391E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814391E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748268E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748268E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125414E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125414E-02 :DEN : DENSITY INTEGRALS = -15949.662669 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22516 -0.39682 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61752 0.22516 -0.84268 v5,v5c,v5x -1.21129 -0.39682 -0.81447 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00384 -0.64522 v5,v5c,v5x 0.35862 1.00384 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190619 -3.3190619 -3.3139582 -3.3139582 -3.3052820 :EIG00006: -3.3041349 -1.6914430 -1.6740035 -0.7678255 -0.6602082 :EIG00011: -0.5031265 -0.5031265 -0.4784286 -0.4681029 -0.4681029 :EIG00016: -0.3797461 -0.2203534 -0.1125995 0.2689435 0.3084114 :EIG00021: 0.3147287 0.3306762 0.3306762 0.3433190 0.3433190 :EIG00026: 0.3572325 0.4005595 0.4063041 0.4063041 0.4522243 :EIG00031: 0.4522243 0.5168097 0.5499633 0.5807302 0.5848341 :EIG00036: 0.5848341 0.6047109 0.7367597 0.7876309 0.8005033 :EIG00041: 0.8005033 0.8124600 0.8748752 0.8801906 0.8893637 :EIG00046: 0.8893637 0.8988775 0.8988775 0.9006964 0.9023257 :EIG00051: 0.9107078 0.9107078 0.9147611 0.9194941 0.9240633 :EIG00056: 0.9240633 0.9551039 0.9734622 1.0001133 1.0323732 :EIG00061: 1.0558034 1.0891660 1.1239569 1.1239569 1.1247913 :EIG00066: 1.1299964 1.1299964 1.2249064 1.2981201 1.2981201 :EIG00071: 1.3101819 1.3895608 1.4508693 1.4508693 1.4801230 :EIG00076: 1.5034109 1.5182420 1.5731019 1.6779009 1.6779009 :EIG00081: 1.7018997 1.7509590 1.7509590 1.9062976 1.9476869 :EIG00086: 1.9476869 1.9626464 1.9909893 1.9909893 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383747 0.448580 2.00000000 :BAN00029: 29 0.400583 0.452683 2.00000000 :BAN00030: 30 0.424916 0.462575 2.00000000 :BAN00031: 31 0.452224 0.477658 2.00000000 :BAN00032: 32 0.464266 0.522713 2.00000000 :BAN00033: 33 0.491410 0.549963 2.00000000 :BAN00034: 34 0.492728 0.585283 1.99856919 :BAN00035: 35 0.520890 0.585283 1.99727912 :BAN00036: 36 0.530194 0.599150 1.77841452 :BAN00037: 37 0.550490 0.707907 0.12063253 :BAN00038: 38 0.551954 0.738308 0.10510463 :BAN00039: 39 0.627361 0.788625 0.00000000 :BAN00040: 40 0.627787 0.800503 0.00000000 :BAN00041: 41 0.791511 0.876915 0.00000000 :BAN00042: 42 0.812460 0.878087 0.00000000 :BAN00043: 43 0.856669 0.884081 0.00000000 Energy to separate low and high energystates: 0.16489 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08354 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65461 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867809 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3767 6.1090 0.0247 2.0966 4.2801 0.0000 1.2476 1.2976 1.0867 2.4770 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3174 0.4106 6.0185 0.5060 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.735327 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906789 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6881 0.0984 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3346 0.0014 -1.4304 0.0004 -1.9303 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4133 1.6703 0.4120 0.0970 0.4998 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.378039 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418939 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3253 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.299491 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446340 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3483 0.3605 0.3462 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.112326 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.395241908 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2056026182 = 26.1174831208 sum_i Sigma_oo(i)*n(i)/2= 81.5654973866 *n/2= 81.5529417231 :EORB -0.639047117514 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213013347 Ry :2S 001: 2S -59.140731524 Ry :2PP001: 2P* -50.842663116 Ry :2P 001: 2P -49.925263147 Ry :3S 001: 3S -5.806041465 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.563 0.000 0.000 -399.563 :1S 002: 1S -152.080471546 Ry :2S 002: 2S -11.709640983 Ry :2PP002: 2P* -8.115014008 Ry :2P 002: 2P -8.047698635 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507753072 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.250 0.000 0.000 -791.250 :1S 004: 1S -2844.631868394 Ry :2S 004: 2S -451.616061337 Ry :2PP004: 2P* -425.830362713 Ry :2P 004: 2P -395.465012301 Ry :3S 004: 3S -95.620973859 Ry :3PP004: 3P* -84.755010754 Ry :3P 004: 3P -78.836529927 Ry :3DD004: 3D* -59.814680017 Ry :3D 004: 3D -58.548522805 Ry :4S 004: 4S -18.327125062 Ry :4PP004: 4P* -14.330336694 Ry :4P 004: 4P -13.072600007 Ry :4DD004: 4D* -6.524260759 Ry :4D 004: 4D -6.306158213 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200542 0.000000 14883.120388 14889.320931 :RTO002: 2 12.227894 0.000000 2355.950522 2368.178415 :RTO003: 3 15.205212 0.000000 304.047038 319.252250 :RTO004: 4 321.399757 0.000000 350518.775027 350840.174784 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7202105 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662832 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058578 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189389 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435363 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7307964 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662699 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058434 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189380 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435505 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000560 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000128 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000066 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000105 :DIS : CHARGE DISTANCE ( 0.0000560 for atom 1 spin 1) 0.0000215 :BIG check (qbig,qrms,qtot) 0.187D-04 0.208D-04 0.215D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73689 DISTAN 0.0000281 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0000321 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.313D+01 :INFO : Number of Memory Steps 8 Skipping 158 :INFO : Reduction 0.5135 Expected 0.1799 Next 0.1792 All 0.5646 :INFO : Bounds 0.200D+00 0.200D+00 0.558D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.129 RED 0.514 PRED 0.180 NEXT 0.179 :INFO : DMIXM and Projections 0.200D+00 0.179D+00 :DIRP : |BROYD|= 0.582D-04 |PRATT|= 0.659D-04 ANGLE= 45.3 DEGREES :DIRB : |BROYD|= 0.129D-03 |PRATT|= 0.277D-03 ANGLE= 75.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7307767 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662729 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058506 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189387 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435494 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549760 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.935 0.000 0.000 48.935 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.501 0.000 0.000 127.501 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.935 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.501 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.935000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.501000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE554:554. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51502E+00 :EFG001: EFG = 1.62009 *10**21 V / m**2 V20 TOT/SRF= 1.40304 -0.07414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81005 0.00000 0.00000 -0.81005 0.00000 0.00000 0.00000 -0.81005 0.00000 0.00000 -0.81005 0.00000 0.00000 0.00000 1.62009 0.00000 0.00000 1.62009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46853 *10**21 V / m**2 V20 TOT/SRF= -0.40576 -0.05018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23426 0.00000 0.00000 0.23426 0.00000 0.00000 0.00000 0.23426 0.00000 0.00000 0.23426 0.00000 0.00000 0.00000 -0.46853 0.00000 0.00000 -0.46853 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66629E+00 :EFG003: EFG = 1.22249 *10**21 V / m**2 V20 TOT/SRF= 1.05871 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61125 0.00000 0.00000 -0.61125 0.00000 0.00000 0.00000 -0.61125 0.00000 0.00000 -0.61125 0.00000 0.00000 0.00000 1.22249 0.00000 0.00000 1.22249 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10426E+00 :EFG004: EFG = 1.12009 *10**21 V / m**2 V20 TOT/SRF= 0.97002 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56004 0.00000 0.00000 -0.56004 0.00000 0.00000 0.00000 -0.56004 0.00000 0.00000 -0.56004 0.00000 0.00000 0.00000 1.12009 0.00000 0.00000 1.12009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.537 0.000 0.000 448.537 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.917 0.000 0.000 918.917 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684745E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684745E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814345E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814345E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748249E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748249E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125418E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125418E-02 :DEN : DENSITY INTEGRALS = -15949.662855 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22516 -0.39681 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61752 0.22516 -0.84268 v5,v5c,v5x -1.21128 -0.39681 -0.81447 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00384 -0.64521 v5,v5c,v5x 0.35862 1.00384 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190567 -3.3190567 -3.3139530 -3.3139530 -3.3052789 :EIG00006: -3.3041319 -1.6914461 -1.6740065 -0.7678282 -0.6602108 :EIG00011: -0.5031295 -0.5031295 -0.4784314 -0.4681058 -0.4681058 :EIG00016: -0.3797484 -0.2203509 -0.1125957 0.2689437 0.3084142 :EIG00021: 0.3147262 0.3306740 0.3306740 0.3433219 0.3433219 :EIG00026: 0.3572330 0.4005636 0.4063068 0.4063068 0.4522219 :EIG00031: 0.4522219 0.5168122 0.5499682 0.5807328 0.5848371 :EIG00036: 0.5848371 0.6047158 0.7367606 0.7876307 0.8005066 :EIG00041: 0.8005066 0.8124587 0.8748784 0.8801870 0.8893605 :EIG00046: 0.8893605 0.8988747 0.8988747 0.9006934 0.9023237 :EIG00051: 0.9107048 0.9107048 0.9147607 0.9194913 0.9240601 :EIG00056: 0.9240601 0.9551018 0.9734600 1.0001117 1.0323717 :EIG00061: 1.0558010 1.0891655 1.1239572 1.1239572 1.1247914 :EIG00066: 1.1299952 1.1299952 1.2249059 1.2981202 1.2981202 :EIG00071: 1.3101809 1.3895612 1.4508698 1.4508698 1.4801258 :EIG00076: 1.5034129 1.5182443 1.5731005 1.6779011 1.6779011 :EIG00081: 1.7019005 1.7509584 1.7509584 1.9062979 1.9476874 :EIG00086: 1.9476874 1.9626455 1.9909893 1.9909893 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383746 0.448581 2.00000000 :BAN00029: 29 0.400587 0.452682 2.00000000 :BAN00030: 30 0.424915 0.462578 2.00000000 :BAN00031: 31 0.452222 0.477661 2.00000000 :BAN00032: 32 0.464269 0.522716 2.00000000 :BAN00033: 33 0.491413 0.549968 2.00000000 :BAN00034: 34 0.492732 0.585286 1.99856886 :BAN00035: 35 0.520894 0.585286 1.99727844 :BAN00036: 36 0.530197 0.599153 1.77841617 :BAN00037: 37 0.550493 0.707909 0.12063220 :BAN00038: 38 0.551957 0.738309 0.10510433 :BAN00039: 39 0.627365 0.788628 0.00000000 :BAN00040: 40 0.627791 0.800507 0.00000000 :BAN00041: 41 0.791514 0.876912 0.00000000 :BAN00042: 42 0.812459 0.878085 0.00000000 :BAN00043: 43 0.856667 0.884079 0.00000000 Energy to separate low and high energystates: 0.16489 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08354 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65461 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 49.334020 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.532310.410336.1232 0.2081 3.9385 6.4718 0.0000 7.4629 7.8766 5.659415.1242 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 2.4351 0.4108 4.3510 0.3858 36.0328 0.4076 0.2030 0.4384 :VZZ001: EFG INSIDE SPHERE 1 = -186.916498 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 22.362042 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 3.986716.9768 1.2771 0.1052 5.552811.4240 0.0000 0.4375 0.2102 0.4056 0.2238 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3346 0.0014 -1.4304 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 2.9594 0.4029 16.9590 0.3888 1.2757 0.4205 0.1047 0.4015 :VZZ002: EFG INSIDE SPHERE 2 = 19.167546 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 33.843609 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.039930.3101 1.2419 0.190014.553415.7567 0.0000 0.0521 0.1485 0.7237 0.3176 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1848 0.3875 30.1286 0.3740 1.2108 0.3880 0.1807 0.3976 :VZZ003: EFG INSIDE SPHERE 3 = -226.259577 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 41.791043 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.3697 6.350419.833613.1722 2.1838 4.1666 0.0000 1.098313.6816 1.9093 3.1444 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.5262 0.3808 1.6347 0.3804 19.8132 0.3890 13.1660 0.4881 :VZZ004: EFG INSIDE SPHERE 4 = 316.285847 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 90.803104 :SUM : SUM OF EIGENVALUES = -40.395185865 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2056026182 = 26.1174831208 sum_i Sigma_oo(i)*n(i)/2= 81.5654973866 *n/2= 81.5529417231 :EORB -0.639047117514 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213003547 Ry :2S 001: 2S -59.140723560 Ry :2PP001: 2P* -50.842654885 Ry :2P 001: 2P -49.925254940 Ry :3S 001: 3S -5.806036885 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.602 0.000 0.000 -399.602 :1S 002: 1S -152.080455133 Ry :2S 002: 2S -11.709630293 Ry :2PP002: 2P* -8.115002861 Ry :2P 002: 2P -8.047687510 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507753962 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.394 0.000 0.000 -791.394 :1S 004: 1S -2844.631871110 Ry :2S 004: 2S -451.616064237 Ry :2PP004: 2P* -425.830365571 Ry :2P 004: 2P -395.465015174 Ry :3S 004: 3S -95.620977091 Ry :3PP004: 3P* -84.755013972 Ry :3P 004: 3P -78.836533158 Ry :3DD004: 3D* -59.814683208 Ry :3D 004: 3D -58.548526001 Ry :4S 004: 4S -18.327128449 Ry :4PP004: 4P* -14.330340079 Ry :4P 004: 4P -13.072603393 Ry :4DD004: 4D* -6.524264136 Ry :4D 004: 4D -6.306161589 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 46.777743 0.000000 14883.120269 14929.898012 :RTO002: 2 54.548950 0.000000 2355.950472 2410.499422 :RTO003: 3 17.603132 0.000000 304.047036 321.650168 :RTO004: 4 459.207435 0.000000 350518.774955 350977.982390 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 122.4646244 :NTO001: TOTAL CHARGE IN SPHERE 1 = 61.3324938 :NTO002: TOTAL CHARGE IN SPHERE 2 = 32.3611116 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8436094 :NTO004: TOTAL CHARGE IN SPHERE 4 = 87.7882386 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 557.11553 0.38053 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7307767 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662729 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058506 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189387 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435494 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 26.5884434 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 17.9769472 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 20.9567793 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 25.3734871 :DIS : CHARGE DISTANCE (26.5884434 for atom 1 spin 1) 22.7239143 :BIG check (qbig,qrms,qtot) 0.886D+01 0.163D+02 0.227D+02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73684 DISTAN 12.3215107 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 9.4547640 :REDuction and DMIX in Broyd: 0.1000 0.0200 :INFO : Dynamic rescale 0.303D+01 :INFO : Number of Memory Steps 8 Skipping 159 :INFO : Reduction ******** Expected 0.1792 Next 0.0001 All ******** :INFO : Bounds 0.100D+00 0.200D+00 0.100D+03 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.025 RED ******** PRED 0.179 NEXT 0.000 :INFO : DMIXM and Projections 0.100D+00 0.637D-04 :DIRP : |BROYD|= 0.203D-02 |PRATT|= 0.140D+02 ANGLE= 65.6 DEGREES :DIRB : |BROYD|= 0.565D-02 |PRATT|= 0.420D+02 ANGLE= 58.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7291520 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664830 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060449 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191278 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437684 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549758 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.935 0.000 0.000 48.935 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.523 0.000 0.000 127.523 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.935 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.523 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.935000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.523000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE555:555. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51493E+00 :EFG001: EFG = 1.63803 *10**21 V / m**2 V20 TOT/SRF= 1.41857 -0.07396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81901 0.00000 0.00000 -0.81901 0.00000 0.00000 0.00000 -0.81901 0.00000 0.00000 -0.81901 0.00000 0.00000 0.00000 1.63803 0.00000 0.00000 1.63803 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33854E+00 :EFG002: EFG = -0.46517 *10**21 V / m**2 V20 TOT/SRF= -0.40285 -0.05011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23258 0.00000 0.00000 0.23258 0.00000 0.00000 0.00000 0.23258 0.00000 0.00000 0.23258 0.00000 0.00000 0.00000 -0.46517 0.00000 0.00000 -0.46517 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66633E+00 :EFG003: EFG = 1.22181 *10**21 V / m**2 V20 TOT/SRF= 1.05812 -0.05363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61090 0.00000 0.00000 -0.61090 0.00000 0.00000 0.00000 -0.61090 0.00000 0.00000 -0.61090 0.00000 0.00000 0.00000 1.22181 0.00000 0.00000 1.22181 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10426E+00 :EFG004: EFG = 1.14661 *10**21 V / m**2 V20 TOT/SRF= 0.99299 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57330 0.00000 0.00000 -0.57330 0.00000 0.00000 0.00000 -0.57330 0.00000 0.00000 -0.57330 0.00000 0.00000 0.00000 1.14661 0.00000 0.00000 1.14661 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.482 0.000 0.000 448.482 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.852 0.000 0.000 916.852 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696554E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696554E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819623E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819623E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748707E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748707E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125817E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125817E-02 :DEN : DENSITY INTEGRALS = -15949.693742 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22529 -0.39675 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61737 0.22529 -0.84267 v5,v5c,v5x -1.21118 -0.39675 -0.81444 :VZERY:v0,v0c,v0x -0.76716 0.00000 -0.76716 v5,v5c,v5x -0.76716 0.00000 -0.76716 :VZERX:v0,v0c,v0x 0.35857 1.00377 -0.64520 v5,v5c,v5x 0.35857 1.00377 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3188571 -3.3188571 -3.3137524 -3.3137524 -3.3051559 :EIG00006: -3.3040087 -1.6913804 -1.6739424 -0.7677210 -0.6600663 :EIG00011: -0.5030731 -0.5030731 -0.4783914 -0.4680522 -0.4680522 :EIG00016: -0.3796878 -0.2203722 -0.1126252 0.2689960 0.3084044 :EIG00021: 0.3148299 0.3307668 0.3307668 0.3433552 0.3433552 :EIG00026: 0.3572968 0.4006878 0.4063223 0.4063223 0.4523515 :EIG00031: 0.4523515 0.5168723 0.5501325 0.5807732 0.5849147 :EIG00036: 0.5849147 0.6048964 0.7367669 0.7876491 0.8005488 :EIG00041: 0.8005488 0.8124825 0.8749603 0.8802955 0.8894641 :EIG00046: 0.8894641 0.8989637 0.8989637 0.9007870 0.9023936 :EIG00051: 0.9108054 0.9108054 0.9147619 0.9195875 0.9241742 :EIG00056: 0.9241742 0.9551265 0.9735499 1.0001445 1.0324252 :EIG00061: 1.0558353 1.0891846 1.1239584 1.1239584 1.1248060 :EIG00066: 1.1300177 1.1300177 1.2249125 1.2981446 1.2981446 :EIG00071: 1.3102148 1.3895472 1.4508638 1.4508638 1.4801370 :EIG00076: 1.5033718 1.5182128 1.5730980 1.6779010 1.6779010 :EIG00081: 1.7018837 1.7509912 1.7509912 1.9062764 1.9476839 :EIG00086: 1.9476839 1.9626353 1.9909740 1.9909740 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383844 0.448623 2.00000000 :BAN00029: 29 0.400712 0.452796 2.00000000 :BAN00030: 30 0.425020 0.462660 2.00000000 :BAN00031: 31 0.452352 0.477777 2.00000000 :BAN00032: 32 0.464346 0.522784 2.00000000 :BAN00033: 33 0.491468 0.550133 2.00000000 :BAN00034: 34 0.492839 0.585363 1.99852346 :BAN00035: 35 0.521010 0.585363 1.99717935 :BAN00036: 36 0.530286 0.599193 1.77860405 :BAN00037: 37 0.550556 0.707950 0.12059567 :BAN00038: 38 0.552026 0.738324 0.10509746 :BAN00039: 39 0.627503 0.788662 0.00000000 :BAN00040: 40 0.627928 0.800549 0.00000000 :BAN00041: 41 0.791556 0.877011 0.00000000 :BAN00042: 42 0.812482 0.878172 0.00000000 :BAN00043: 43 0.856728 0.884163 0.00000000 Energy to separate low and high energystates: 0.16488 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08359 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65468 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866666 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3767 6.1078 0.0247 2.0966 4.2801 0.0000 1.2477 1.2973 1.0863 2.4765 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2713 0.0904 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4010 0.3174 0.4107 6.0174 0.5061 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.720970 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907107 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6883 0.0985 0.0102 0.5638 1.1246 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3346 0.0014 -1.4304 0.0004 -1.9305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4134 1.6705 0.4121 0.0971 0.4999 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.381148 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418628 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4927 0.0472 0.0133 1.4798 3.0129 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6648 0.1814 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3113 0.3253 0.0162 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.300315 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446432 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3810 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0939 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6651 4.7156 -0.4828 0.0204 -0.5300 0.0062 -0.5544 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3484 0.3606 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.110028 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.389178420 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2056026182 = 26.1174831208 sum_i Sigma_oo(i)*n(i)/2= 81.5654973866 *n/2= 81.5529417231 :EORB -0.639047117514 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212743000 Ry :2S 001: 2S -59.140436959 Ry :2PP001: 2P* -50.842369529 Ry :2P 001: 2P -49.924969507 Ry :3S 001: 3S -5.805850489 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.506 0.000 0.000 -399.506 :1S 002: 1S -152.080357357 Ry :2S 002: 2S -11.709586897 Ry :2PP002: 2P* -8.114954761 Ry :2P 002: 2P -8.047639643 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507481272 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.692 0.000 0.000 -789.692 :1S 004: 1S -2844.631651164 Ry :2S 004: 2S -451.615852045 Ry :2PP004: 2P* -425.830151558 Ry :2P 004: 2P -395.464801796 Ry :3S 004: 3S -95.620783759 Ry :3PP004: 3P* -84.754819639 Ry :3P 004: 3P -78.836340030 Ry :3DD004: 3D* -59.814487126 Ry :3D 004: 3D -58.548330311 Ry :4S 004: 4S -18.326974377 Ry :4PP004: 4P* -14.330188284 Ry :4P 004: 4P -13.072454572 Ry :4DD004: 4D* -6.524121910 Ry :4D 004: 4D -6.306020415 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200810 0.000000 14883.118086 14889.318897 :RTO002: 2 12.227760 0.000000 2355.950199 2368.177959 :RTO003: 3 15.204606 0.000000 304.046931 319.251537 :RTO004: 4 321.396664 0.000000 350518.770861 350840.167525 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7222984 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8651395 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061766 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4186276 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436281 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7291520 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664830 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060449 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191278 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437684 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014360 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001312 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004466 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001332 :DIS : CHARGE DISTANCE ( 0.0014360 for atom 1 spin 1) 0.0005368 :BIG check (qbig,qrms,qtot) 0.479D-03 0.536D-03 0.537D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73669 DISTAN 0.0002210 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0004071 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.308D+01 :INFO : Number of Memory Steps 8 Skipping 160 :INFO : Reduction 0.0000 Expected 0.0001 Next 0.0288 All 0.0000 :INFO : Bounds 0.200D+00 0.200D+00 0.347D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.081 RED 0.000 PRED 0.000 NEXT 0.029 :INFO : DMIXM and Projections 0.200D+00 0.288D-01 :DIRP : |BROYD|= 0.234D-02 |PRATT|= 0.512D-03 ANGLE= 16.0 DEGREES :DIRB : |BROYD|= 0.661D-02 |PRATT|= 0.345D-02 ANGLE= 48.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7308376 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662689 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058338 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189344 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435441 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549497 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.976 0.000 0.000 48.976 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.160 0.000 0.000 127.160 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.976 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.160 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.976000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.160000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE556:556. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51503E+00 :EFG001: EFG = 1.61549 *10**21 V / m**2 V20 TOT/SRF= 1.39906 -0.07416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80775 0.00000 0.00000 -0.80775 0.00000 0.00000 0.00000 -0.80775 0.00000 0.00000 -0.80775 0.00000 0.00000 0.00000 1.61549 0.00000 0.00000 1.61549 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46869 *10**21 V / m**2 V20 TOT/SRF= -0.40590 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23435 0.00000 0.00000 0.23435 0.00000 0.00000 0.00000 0.23435 0.00000 0.00000 0.23435 0.00000 0.00000 0.00000 -0.46869 0.00000 0.00000 -0.46869 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66628E+00 :EFG003: EFG = 1.22242 *10**21 V / m**2 V20 TOT/SRF= 1.05865 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61121 0.00000 0.00000 -0.61121 0.00000 0.00000 0.00000 -0.61121 0.00000 0.00000 -0.61121 0.00000 0.00000 0.00000 1.22242 0.00000 0.00000 1.22242 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10426E+00 :EFG004: EFG = 1.11686 *10**21 V / m**2 V20 TOT/SRF= 0.96723 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55843 0.00000 0.00000 -0.55843 0.00000 0.00000 0.00000 -0.55843 0.00000 0.00000 -0.55843 0.00000 0.00000 0.00000 1.11686 0.00000 0.00000 1.11686 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.421 0.000 0.000 448.421 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.957 0.000 0.000 918.957 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683035E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683035E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813625E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813625E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748183E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748183E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125422E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125422E-02 :DEN : DENSITY INTEGRALS = -15949.660989 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22515 -0.39681 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61753 0.22515 -0.84268 v5,v5c,v5x -1.21128 -0.39681 -0.81447 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35863 1.00384 -0.64521 v5,v5c,v5x 0.35863 1.00384 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190708 -3.3190708 -3.3139672 -3.3139672 -3.3052723 :EIG00006: -3.3041252 -1.6914501 -1.6740106 -0.7678316 -0.6602147 :EIG00011: -0.5031334 -0.5031334 -0.4784340 -0.4681097 -0.4681097 :EIG00016: -0.3797507 -0.2203486 -0.1125955 0.2689408 0.3084152 :EIG00021: 0.3147227 0.3306712 0.3306712 0.3433234 0.3433234 :EIG00026: 0.3572300 0.4005550 0.4063080 0.4063080 0.4522184 :EIG00031: 0.4522184 0.5168178 0.5499562 0.5807349 0.5848375 :EIG00036: 0.5848375 0.6047021 0.7367582 0.7876310 0.8005045 :EIG00041: 0.8005045 0.8124572 0.8748722 0.8801813 0.8893545 :EIG00046: 0.8893545 0.8988697 0.8988697 0.9006877 0.9023192 :EIG00051: 0.9106993 0.9106993 0.9147609 0.9194858 0.9240539 :EIG00056: 0.9240539 0.9550984 0.9734567 1.0001085 1.0323704 :EIG00061: 1.0557975 1.0891664 1.1239561 1.1239561 1.1247894 :EIG00066: 1.1299947 1.1299947 1.2249062 1.2981179 1.2981179 :EIG00071: 1.3101807 1.3895616 1.4508690 1.4508690 1.4801236 :EIG00076: 1.5034146 1.5182442 1.5730978 1.6779015 1.6779015 :EIG00081: 1.7019034 1.7509557 1.7509557 1.9062997 1.9476862 :EIG00086: 1.9476862 1.9626470 1.9909903 1.9909903 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383743 0.448583 2.00000000 :BAN00029: 29 0.400579 0.452679 2.00000000 :BAN00030: 30 0.424912 0.462578 2.00000000 :BAN00031: 31 0.452218 0.477656 2.00000000 :BAN00032: 32 0.464270 0.522721 2.00000000 :BAN00033: 33 0.491411 0.549956 2.00000000 :BAN00034: 34 0.492730 0.585286 1.99856935 :BAN00035: 35 0.520890 0.585286 1.99727872 :BAN00036: 36 0.530196 0.599154 1.77837870 :BAN00037: 37 0.550488 0.707907 0.12065044 :BAN00038: 38 0.551952 0.738306 0.10512280 :BAN00039: 39 0.627358 0.788626 0.00000000 :BAN00040: 40 0.627784 0.800505 0.00000000 :BAN00041: 41 0.791511 0.876906 0.00000000 :BAN00042: 42 0.812457 0.878080 0.00000000 :BAN00043: 43 0.856664 0.884074 0.00000000 Energy to separate low and high energystates: 0.16490 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08354 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65461 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867815 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3767 6.1090 0.0247 2.0966 4.2801 0.0000 1.2476 1.2976 1.0868 2.4770 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2715 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3174 0.4106 6.0185 0.5060 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.740274 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906781 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6881 0.0984 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3346 0.0014 -1.4305 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4133 1.6703 0.4120 0.0970 0.4998 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.377837 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418943 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3253 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.299511 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446350 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3483 0.3605 0.3462 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.112295 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.395399554 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2056026182 = 26.1174831208 sum_i Sigma_oo(i)*n(i)/2= 81.5654973866 *n/2= 81.5529417231 :EORB -0.639047117514 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213024718 Ry :2S 001: 2S -59.140743653 Ry :2PP001: 2P* -50.842675311 Ry :2P 001: 2P -49.925275334 Ry :3S 001: 3S -5.806045067 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.529 0.000 0.000 -399.529 :1S 002: 1S -152.080474777 Ry :2S 002: 2S -11.709640920 Ry :2PP002: 2P* -8.115014249 Ry :2P 002: 2P -8.047698863 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507758987 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.435 0.000 0.000 -791.435 :1S 004: 1S -2844.631885330 Ry :2S 004: 2S -451.616077247 Ry :2PP004: 2P* -425.830378847 Ry :2P 004: 2P -395.465028357 Ry :3S 004: 3S -95.620987851 Ry :3PP004: 3P* -84.755024843 Ry :3P 004: 3P -78.836543912 Ry :3DD004: 3D* -59.814694268 Ry :3D 004: 3D -58.548537019 Ry :4S 004: 4S -18.327136459 Ry :4PP004: 4P* -14.330347972 Ry :4P 004: 4P -13.072611120 Ry :4DD004: 4D* -6.524271530 Ry :4D 004: 4D -6.306168928 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200471 0.000000 14883.120627 14889.321097 :RTO002: 2 12.227892 0.000000 2355.950517 2368.178409 :RTO003: 3 15.205215 0.000000 304.047037 319.252252 :RTO004: 4 321.399981 0.000000 350518.775309 350840.175290 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7201832 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662896 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058505 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189434 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435463 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7308376 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662689 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058338 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189344 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435441 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000186 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000161 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000084 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000034 :DIS : CHARGE DISTANCE ( 0.0000186 for atom 1 spin 1) 0.0000116 :BIG check (qbig,qrms,qtot) 0.621D-05 0.928D-05 0.116D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73684 DISTAN 0.0000112 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0000088 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.307D+01 :INFO : Number of Memory Steps 8 Skipping 161 :INFO : Reduction 0.0389 Expected 0.0288 Next 0.4451 All 0.0227 :INFO : Bounds 0.400D+00 0.200D+00 0.225D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.074 RED 0.039 PRED 0.029 NEXT 0.445 :INFO : DMIXM and Projections 0.200D+00 0.445D+00 :DIRP : |BROYD|= 0.560D-04 |PRATT|= 0.258D-04 ANGLE= 27.5 DEGREES :DIRB : |BROYD|= 0.235D-03 |PRATT|= 0.784D-04 ANGLE= 29.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7307712 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662770 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058462 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189394 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435519 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549759 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.892 0.000 0.000 48.892 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.522 0.000 0.000 127.522 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.892 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.522 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.892000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.522000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE557:557. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51503E+00 :EFG001: EFG = 1.61630 *10**21 V / m**2 V20 TOT/SRF= 1.39976 -0.07416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80815 0.00000 0.00000 -0.80815 0.00000 0.00000 0.00000 -0.80815 0.00000 0.00000 -0.80815 0.00000 0.00000 0.00000 1.61630 0.00000 0.00000 1.61630 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46868 *10**21 V / m**2 V20 TOT/SRF= -0.40589 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23434 0.00000 0.00000 0.23434 0.00000 0.00000 0.00000 0.23434 0.00000 0.00000 0.23434 0.00000 0.00000 0.00000 -0.46868 0.00000 0.00000 -0.46868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66628E+00 :EFG003: EFG = 1.22239 *10**21 V / m**2 V20 TOT/SRF= 1.05862 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61120 0.00000 0.00000 -0.61120 0.00000 0.00000 0.00000 -0.61120 0.00000 0.00000 -0.61120 0.00000 0.00000 0.00000 1.22239 0.00000 0.00000 1.22239 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10426E+00 :EFG004: EFG = 1.11728 *10**21 V / m**2 V20 TOT/SRF= 0.96760 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55864 0.00000 0.00000 -0.55864 0.00000 0.00000 0.00000 -0.55864 0.00000 0.00000 -0.55864 0.00000 0.00000 0.00000 1.11728 0.00000 0.00000 1.11728 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.490 0.000 0.000 448.490 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.049 0.000 0.000 919.049 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683106E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683106E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813899E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813899E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748194E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748194E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125437E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125437E-02 :DEN : DENSITY INTEGRALS = -15949.661811 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22516 -0.39681 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61752 0.22516 -0.84268 v5,v5c,v5x -1.21128 -0.39681 -0.81447 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00384 -0.64521 v5,v5c,v5x 0.35862 1.00384 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190698 -3.3190698 -3.3139661 -3.3139661 -3.3052736 :EIG00006: -3.3041266 -1.6914493 -1.6740097 -0.7678305 -0.6602130 :EIG00011: -0.5031329 -0.5031329 -0.4784340 -0.4681092 -0.4681092 :EIG00016: -0.3797503 -0.2203483 -0.1125941 0.2689414 0.3084156 :EIG00021: 0.3147238 0.3306721 0.3306721 0.3433231 0.3433231 :EIG00026: 0.3572305 0.4005551 0.4063082 0.4063082 0.4522197 :EIG00031: 0.4522197 0.5168165 0.5499573 0.5807346 0.5848367 :EIG00036: 0.5848367 0.6047030 0.7367589 0.7876307 0.8005052 :EIG00041: 0.8005052 0.8124576 0.8748725 0.8801833 0.8893568 :EIG00046: 0.8893568 0.8988716 0.8988716 0.9006898 0.9023211 :EIG00051: 0.9107015 0.9107015 0.9147601 0.9194880 0.9240564 :EIG00056: 0.9240564 0.9550984 0.9734584 1.0001091 1.0323714 :EIG00061: 1.0557978 1.0891659 1.1239562 1.1239562 1.1247903 :EIG00066: 1.1299945 1.1299945 1.2249056 1.2981186 1.2981186 :EIG00071: 1.3101807 1.3895612 1.4508692 1.4508692 1.4801236 :EIG00076: 1.5034143 1.5182447 1.5730972 1.6779005 1.6779005 :EIG00081: 1.7019022 1.7509563 1.7509563 1.9062988 1.9476864 :EIG00086: 1.9476864 1.9626456 1.9909894 1.9909894 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383744 0.448582 2.00000000 :BAN00029: 29 0.400579 0.452680 2.00000000 :BAN00030: 30 0.424913 0.462577 2.00000000 :BAN00031: 31 0.452220 0.477656 2.00000000 :BAN00032: 32 0.464269 0.522720 2.00000000 :BAN00033: 33 0.491411 0.549957 2.00000000 :BAN00034: 34 0.492729 0.585285 1.99857036 :BAN00035: 35 0.520890 0.585285 1.99728122 :BAN00036: 36 0.530196 0.599154 1.77837681 :BAN00037: 37 0.550488 0.707908 0.12065012 :BAN00038: 38 0.551952 0.738307 0.10512149 :BAN00039: 39 0.627359 0.788626 0.00000000 :BAN00040: 40 0.627785 0.800505 0.00000000 :BAN00041: 41 0.791512 0.876908 0.00000000 :BAN00042: 42 0.812458 0.878081 0.00000000 :BAN00043: 43 0.856665 0.884076 0.00000000 Energy to separate low and high energystates: 0.16490 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08354 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868080 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3767 6.1092 0.0247 2.0967 4.2801 0.0000 1.2469 1.3010 1.0869 2.4744 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2715 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3174 0.4106 6.0188 0.5060 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.892296 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906728 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6881 0.0984 0.0102 0.5636 1.1245 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3346 0.0014 -1.4304 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4133 1.6703 0.4120 0.0970 0.4996 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.376423 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418965 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3116 0.3253 0.0161 0.3699 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.298995 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446344 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3481 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.124323 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.394989765 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1968767462 = 26.116311901 sum_i Sigma_oo(i)*n(i)/2= 81.5581100035 *n/2= 81.551047406 :EORB -0.64005133766 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213026526 Ry :2S 001: 2S -59.140744077 Ry :2PP001: 2P* -50.842675902 Ry :2P 001: 2P -49.925275909 Ry :3S 001: 3S -5.806044724 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.591 0.000 0.000 -399.591 :1S 002: 1S -152.080454923 Ry :2S 002: 2S -11.709629713 Ry :2PP002: 2P* -8.115002334 Ry :2P 002: 2P -8.047686982 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507754216 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.520 0.000 0.000 -791.520 :1S 004: 1S -2844.631876853 Ry :2S 004: 2S -451.616069554 Ry :2PP004: 2P* -425.830370976 Ry :2P 004: 2P -395.465020548 Ry :3S 004: 3S -95.620981720 Ry :3PP004: 3P* -84.755018635 Ry :3P 004: 3P -78.836537786 Ry :3DD004: 3D* -59.814687925 Ry :3D 004: 3D -58.548530705 Ry :4S 004: 4S -18.327132323 Ry :4PP004: 4P* -14.330343925 Ry :4P 004: 4P -13.072607198 Ry :4DD004: 4D* -6.524267867 Ry :4D 004: 4D -6.306165307 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199921 0.000000 14883.120615 14889.320536 :RTO002: 2 12.227543 0.000000 2355.950456 2368.177999 :RTO003: 3 15.205176 0.000000 304.047034 319.252210 :RTO004: 4 321.399269 0.000000 350518.775065 350840.174334 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197301 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665540 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057972 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189648 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435401 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7307712 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662770 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058462 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189394 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435519 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003886 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000439 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000206 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000086 :DIS : CHARGE DISTANCE ( 0.0003886 for atom 1 spin 1) 0.0001154 :BIG check (qbig,qrms,qtot) 0.130D-03 0.139D-03 0.115D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73681 DISTAN 0.0001554 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002731 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.317D+01 :INFO : Number of Memory Steps 8 Skipping 162 :INFO : Reduction 23.9763 Expected 0.4451 Next 0.0220 All 29.4765 :INFO : Bounds 0.100D+00 0.200D+00 0.454D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.174 RED 23.976 PRED 0.445 NEXT 0.022 :INFO : DMIXM and Projections 0.100D+00 0.220D-01 :DIRP : |BROYD|= 0.507D-04 |PRATT|= 0.185D-03 ANGLE= 119.5 DEGREES :DIRB : |BROYD|= 0.198D-03 |PRATT|= 0.116D-02 ANGLE= 130.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7308317 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662698 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058353 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189348 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435443 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550384 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.899 0.000 0.000 48.899 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.529 0.000 0.000 127.529 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.899 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.529 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.899000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.529000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE558:558. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51503E+00 :EFG001: EFG = 1.61536 *10**21 V / m**2 V20 TOT/SRF= 1.39894 -0.07416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80768 0.00000 0.00000 -0.80768 0.00000 0.00000 0.00000 -0.80768 0.00000 0.00000 -0.80768 0.00000 0.00000 0.00000 1.61536 0.00000 0.00000 1.61536 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46869 *10**21 V / m**2 V20 TOT/SRF= -0.40590 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23434 0.00000 0.00000 0.23434 0.00000 0.00000 0.00000 0.23434 0.00000 0.00000 0.23434 0.00000 0.00000 0.00000 -0.46869 0.00000 0.00000 -0.46869 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66628E+00 :EFG003: EFG = 1.22242 *10**21 V / m**2 V20 TOT/SRF= 1.05865 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61121 0.00000 0.00000 -0.61121 0.00000 0.00000 0.00000 -0.61121 0.00000 0.00000 -0.61121 0.00000 0.00000 0.00000 1.22242 0.00000 0.00000 1.22242 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10426E+00 :EFG004: EFG = 1.11690 *10**21 V / m**2 V20 TOT/SRF= 0.96727 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55845 0.00000 0.00000 -0.55845 0.00000 0.00000 0.00000 -0.55845 0.00000 0.00000 -0.55845 0.00000 0.00000 0.00000 1.11690 0.00000 0.00000 1.11690 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.435 0.000 0.000 448.435 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.982 0.000 0.000 918.982 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683026E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683026E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813665E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813665E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748188E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748188E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125424E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125424E-02 :DEN : DENSITY INTEGRALS = -15949.661001 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22515 -0.39681 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61753 0.22515 -0.84268 v5,v5c,v5x -1.21129 -0.39681 -0.81447 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00384 -0.64521 v5,v5c,v5x 0.35862 1.00384 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190718 -3.3190718 -3.3139682 -3.3139682 -3.3052724 :EIG00006: -3.3041254 -1.6914504 -1.6740108 -0.7678316 -0.6602147 :EIG00011: -0.5031336 -0.5031336 -0.4784342 -0.4681100 -0.4681100 :EIG00016: -0.3797509 -0.2203484 -0.1125950 0.2689407 0.3084155 :EIG00021: 0.3147227 0.3306712 0.3306712 0.3433234 0.3433234 :EIG00026: 0.3572299 0.4005541 0.4063081 0.4063081 0.4522183 :EIG00031: 0.4522183 0.5168177 0.5499553 0.5807349 0.5848372 :EIG00036: 0.5848372 0.6047011 0.7367584 0.7876309 0.8005046 :EIG00041: 0.8005046 0.8124572 0.8748717 0.8801811 0.8893543 :EIG00046: 0.8893543 0.8988695 0.8988695 0.9006875 0.9023192 :EIG00051: 0.9106992 0.9106992 0.9147608 0.9194857 0.9240537 :EIG00056: 0.9240537 0.9550982 0.9734565 1.0001085 1.0323704 :EIG00061: 1.0557974 1.0891663 1.1239561 1.1239561 1.1247896 :EIG00066: 1.1299946 1.1299946 1.2249061 1.2981180 1.2981180 :EIG00071: 1.3101807 1.3895615 1.4508690 1.4508690 1.4801235 :EIG00076: 1.5034148 1.5182444 1.5730978 1.6779014 1.6779014 :EIG00081: 1.7019033 1.7509558 1.7509558 1.9062996 1.9476863 :EIG00086: 1.9476863 1.9626469 1.9909902 1.9909902 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383743 0.448583 2.00000000 :BAN00029: 29 0.400578 0.452679 2.00000000 :BAN00030: 30 0.424912 0.462578 2.00000000 :BAN00031: 31 0.452218 0.477655 2.00000000 :BAN00032: 32 0.464269 0.522721 2.00000000 :BAN00033: 33 0.491411 0.549955 2.00000000 :BAN00034: 34 0.492729 0.585286 1.99856979 :BAN00035: 35 0.520889 0.585286 1.99727971 :BAN00036: 36 0.530195 0.599154 1.77837525 :BAN00037: 37 0.550488 0.707907 0.12065159 :BAN00038: 38 0.551952 0.738307 0.10512366 :BAN00039: 39 0.627358 0.788626 0.00000000 :BAN00040: 40 0.627784 0.800505 0.00000000 :BAN00041: 41 0.791511 0.876906 0.00000000 :BAN00042: 42 0.812457 0.878079 0.00000000 :BAN00043: 43 0.856664 0.884074 0.00000000 Energy to separate low and high energystates: 0.16490 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08354 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868084 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3767 6.1093 0.0247 2.0967 4.2801 0.0000 1.2469 1.3010 1.0869 2.4744 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2715 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3174 0.4106 6.0188 0.5060 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.893075 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906736 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6881 0.0984 0.0102 0.5636 1.1245 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3346 0.0014 -1.4305 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4133 1.6703 0.4120 0.0970 0.4996 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.376455 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418970 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3116 0.3253 0.0161 0.3699 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.298978 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446344 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3481 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.124285 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999999 :SUM : SUM OF EIGENVALUES = -40.395033292 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1968767462 = 26.116311901 sum_i Sigma_oo(i)*n(i)/2= 81.5581100035 *n/2= 81.551047406 :EORB -0.64005133766 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213027031 Ry :2S 001: 2S -59.140745487 Ry :2PP001: 2P* -50.842677217 Ry :2P 001: 2P -49.925277233 Ry :3S 001: 3S -5.806045863 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.541 0.000 0.000 -399.541 :1S 002: 1S -152.080471014 Ry :2S 002: 2S -11.709638800 Ry :2PP002: 2P* -8.115011995 Ry :2P 002: 2P -8.047696615 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507758477 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.457 0.000 0.000 -791.457 :1S 004: 1S -2844.631884638 Ry :2S 004: 2S -451.616076724 Ry :2PP004: 2P* -425.830378286 Ry :2P 004: 2P -395.465027809 Ry :3S 004: 3S -95.620987627 Ry :3PP004: 3P* -84.755024605 Ry :3P 004: 3P -78.836543688 Ry :3DD004: 3D* -59.814694005 Ry :3D 004: 3D -58.548536762 Ry :4S 004: 4S -18.327136489 Ry :4PP004: 4P* -14.330348009 Ry :4P 004: 4P -13.072611168 Ry :4DD004: 4D* -6.524271599 Ry :4D 004: 4D -6.306169000 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199906 0.000000 14883.120646 14889.320552 :RTO002: 2 12.227576 0.000000 2355.950506 2368.178082 :RTO003: 3 15.205188 0.000000 304.047037 319.252225 :RTO004: 4 321.399406 0.000000 350518.775278 350840.174683 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197035 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665579 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058048 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189702 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435404 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7308317 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662698 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058353 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189348 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435443 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003986 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000291 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000291 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000048 :DIS : CHARGE DISTANCE ( 0.0003986 for atom 1 spin 1) 0.0001154 :BIG check (qbig,qrms,qtot) 0.133D-03 0.142D-03 0.115D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73684 DISTAN 0.0001578 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002774 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.329D+01 :INFO : Number of Memory Steps 8 Skipping 163 :INFO : Reduction 1.0157 Expected 0.0220 Next 0.0124 All 1.0158 :INFO : Bounds 0.984D-01 0.200D+00 0.806D+01 0.984D-01 :DIRM : MEMORY 8/8 RESCALE 3.293 RED 1.016 PRED 0.022 NEXT 0.012 :INFO : DMIXM and Projections 0.984D-01 0.124D-01 :DIRP : |BROYD|= 0.970D-04 |PRATT|= 0.192D-03 ANGLE= 60.4 DEGREES :DIRB : |BROYD|= 0.334D-03 |PRATT|= 0.116D-02 ANGLE= 47.5 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7307177 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662855 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058513 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189443 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435601 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550381 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.894 0.000 0.000 48.894 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.525 0.000 0.000 127.525 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.894 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.525 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.894000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.525000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE559:559. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51502E+00 :EFG001: EFG = 1.61722 *10**21 V / m**2 V20 TOT/SRF= 1.40056 -0.07415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80861 0.00000 0.00000 -0.80861 0.00000 0.00000 0.00000 -0.80861 0.00000 0.00000 -0.80861 0.00000 0.00000 0.00000 1.61722 0.00000 0.00000 1.61722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46871 *10**21 V / m**2 V20 TOT/SRF= -0.40592 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23436 0.00000 0.00000 0.23436 0.00000 0.00000 0.00000 0.23436 0.00000 0.00000 0.23436 0.00000 0.00000 0.00000 -0.46871 0.00000 0.00000 -0.46871 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66628E+00 :EFG003: EFG = 1.22235 *10**21 V / m**2 V20 TOT/SRF= 1.05858 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61117 0.00000 0.00000 -0.61117 0.00000 0.00000 0.00000 -0.61117 0.00000 0.00000 -0.61117 0.00000 0.00000 0.00000 1.22235 0.00000 0.00000 1.22235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10426E+00 :EFG004: EFG = 1.11752 *10**21 V / m**2 V20 TOT/SRF= 0.96780 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55876 0.00000 0.00000 -0.55876 0.00000 0.00000 0.00000 -0.55876 0.00000 0.00000 -0.55876 0.00000 0.00000 0.00000 1.11752 0.00000 0.00000 1.11752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.511 0.000 0.000 448.511 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.029 0.000 0.000 919.029 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683148E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683148E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814050E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814050E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748193E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748193E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125450E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125450E-02 :DEN : DENSITY INTEGRALS = -15949.662556 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22516 -0.39681 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61752 0.22516 -0.84268 v5,v5c,v5x -1.21128 -0.39681 -0.81447 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00383 -0.64521 v5,v5c,v5x 0.35862 1.00383 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190664 -3.3190664 -3.3139627 -3.3139627 -3.3052740 :EIG00006: -3.3041269 -1.6914475 -1.6740079 -0.7678281 -0.6602100 :EIG00011: -0.5031315 -0.5031315 -0.4784330 -0.4681078 -0.4681078 :EIG00016: -0.3797490 -0.2203492 -0.1125953 0.2689423 0.3084146 :EIG00021: 0.3147259 0.3306740 0.3306740 0.3433226 0.3433226 :EIG00026: 0.3572316 0.4005571 0.4063076 0.4063076 0.4522224 :EIG00031: 0.4522224 0.5168159 0.5499605 0.5807340 0.5848368 :EIG00036: 0.5848368 0.6047061 0.7367586 0.7876305 0.8005050 :EIG00041: 0.8005050 0.8124581 0.8748737 0.8801865 0.8893599 :EIG00046: 0.8893599 0.8988743 0.8988743 0.9006926 0.9023232 :EIG00051: 0.9107045 0.9107045 0.9147595 0.9194909 0.9240597 :EIG00056: 0.9240597 0.9550989 0.9734607 1.0001098 1.0323726 :EIG00061: 1.0557986 1.0891658 1.1239559 1.1239559 1.1247905 :EIG00066: 1.1299948 1.1299948 1.2249051 1.2981187 1.2981187 :EIG00071: 1.3101810 1.3895605 1.4508688 1.4508688 1.4801230 :EIG00076: 1.5034126 1.5182436 1.5730965 1.6778998 1.6778998 :EIG00081: 1.7019010 1.7509566 1.7509566 1.9062979 1.9476859 :EIG00086: 1.9476859 1.9626445 1.9909884 1.9909884 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383746 0.448582 2.00000000 :BAN00029: 29 0.400581 0.452682 2.00000000 :BAN00030: 30 0.424915 0.462578 2.00000000 :BAN00031: 31 0.452222 0.477657 2.00000000 :BAN00032: 32 0.464269 0.522720 2.00000000 :BAN00033: 33 0.491411 0.549960 2.00000000 :BAN00034: 34 0.492730 0.585285 1.99856975 :BAN00035: 35 0.520891 0.585285 1.99728000 :BAN00036: 36 0.530196 0.599154 1.77838435 :BAN00037: 37 0.550489 0.707908 0.12064719 :BAN00038: 38 0.551953 0.738307 0.10511870 :BAN00039: 39 0.627361 0.788626 0.00000000 :BAN00040: 40 0.627787 0.800505 0.00000000 :BAN00041: 41 0.791512 0.876911 0.00000000 :BAN00042: 42 0.812458 0.878084 0.00000000 :BAN00043: 43 0.856666 0.884078 0.00000000 Energy to separate low and high energystates: 0.16490 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08354 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868063 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3767 6.1092 0.0247 2.0967 4.2801 0.0000 1.2469 1.3010 1.0869 2.4744 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3174 0.4106 6.0187 0.5060 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.891388 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906732 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6881 0.0984 0.0102 0.5636 1.1245 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3346 0.0014 -1.4304 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4133 1.6703 0.4120 0.0970 0.4996 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.376463 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418958 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3116 0.3253 0.0161 0.3699 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.299022 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446344 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3481 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.124291 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.394904838 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1968767462 = 26.116311901 sum_i Sigma_oo(i)*n(i)/2= 81.5581100035 *n/2= 81.551047406 :EORB -0.64005133766 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213022572 Ry :2S 001: 2S -59.140740364 Ry :2PP001: 2P* -50.842672138 Ry :2P 001: 2P -49.925272150 Ry :3S 001: 3S -5.806042394 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.614 0.000 0.000 -399.614 :1S 002: 1S -152.080451024 Ry :2S 002: 2S -11.709628286 Ry :2PP002: 2P* -8.115000704 Ry :2P 002: 2P -8.047685361 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507748579 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.508 0.000 0.000 -791.508 :1S 004: 1S -2844.631869939 Ry :2S 004: 2S -451.616062885 Ry :2PP004: 2P* -425.830364247 Ry :2P 004: 2P -395.465013840 Ry :3S 004: 3S -95.620975686 Ry :3PP004: 3P* -84.755012567 Ry :3P 004: 3P -78.836531758 Ry :3DD004: 3D* -59.814681798 Ry :3D 004: 3D -58.548524592 Ry :4S 004: 4S -18.327127558 Ry :4PP004: 4P* -14.330339234 Ry :4P 004: 4P -13.072602604 Ry :4DD004: 4D* -6.524263487 Ry :4D 004: 4D -6.306160961 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199928 0.000000 14883.120558 14889.320486 :RTO002: 2 12.227538 0.000000 2355.950441 2368.177980 :RTO003: 3 15.205163 0.000000 304.047033 319.252195 :RTO004: 4 321.399134 0.000000 350518.774912 350840.174046 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197696 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665372 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058017 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189577 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435397 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7307177 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662855 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058513 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189443 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435601 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003699 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000442 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000108 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000143 :DIS : CHARGE DISTANCE ( 0.0003699 for atom 1 spin 1) 0.0001098 :BIG check (qbig,qrms,qtot) 0.123D-03 0.132D-03 0.110D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73678 DISTAN 0.0001533 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002687 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 8 Skipping 164 :INFO : Reduction 0.9702 Expected 0.0124 Next 0.0109 All 0.9687 :INFO : Bounds 0.102D+00 0.200D+00 0.920D+01 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.439 RED 0.970 PRED 0.012 NEXT 0.011 :INFO : DMIXM and Projections 0.102D+00 0.109D-01 :DIRP : |BROYD|= 0.121D-04 |PRATT|= 0.201D-03 ANGLE= 45.2 DEGREES :DIRB : |BROYD|= 0.283D-04 |PRATT|= 0.116D-02 ANGLE= 53.9 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7307137 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662856 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058526 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189442 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435608 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550380 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.897 0.000 0.000 48.897 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.521 0.000 0.000 127.521 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.897 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.521 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.897000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.521000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE560:560. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51502E+00 :EFG001: EFG = 1.61745 *10**21 V / m**2 V20 TOT/SRF= 1.40075 -0.07415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80872 0.00000 0.00000 -0.80872 0.00000 0.00000 0.00000 -0.80872 0.00000 0.00000 -0.80872 0.00000 0.00000 0.00000 1.61745 0.00000 0.00000 1.61745 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46868 *10**21 V / m**2 V20 TOT/SRF= -0.40589 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23434 0.00000 0.00000 0.23434 0.00000 0.00000 0.00000 0.23434 0.00000 0.00000 0.23434 0.00000 0.00000 0.00000 -0.46868 0.00000 0.00000 -0.46868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66628E+00 :EFG003: EFG = 1.22235 *10**21 V / m**2 V20 TOT/SRF= 1.05858 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61117 0.00000 0.00000 -0.61117 0.00000 0.00000 0.00000 -0.61117 0.00000 0.00000 -0.61117 0.00000 0.00000 0.00000 1.22235 0.00000 0.00000 1.22235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10426E+00 :EFG004: EFG = 1.11770 *10**21 V / m**2 V20 TOT/SRF= 0.96795 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55885 0.00000 0.00000 -0.55885 0.00000 0.00000 0.00000 -0.55885 0.00000 0.00000 -0.55885 0.00000 0.00000 0.00000 1.11770 0.00000 0.00000 1.11770 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.508 0.000 0.000 448.508 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.051 0.000 0.000 919.051 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683215E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683215E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814100E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814100E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748194E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748194E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125449E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125449E-02 :DEN : DENSITY INTEGRALS = -15949.662550 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22516 -0.39680 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61752 0.22516 -0.84268 v5,v5c,v5x -1.21128 -0.39680 -0.81447 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00383 -0.64521 v5,v5c,v5x 0.35862 1.00383 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190657 -3.3190657 -3.3139620 -3.3139620 -3.3052743 :EIG00006: -3.3041272 -1.6914476 -1.6740080 -0.7678287 -0.6602108 :EIG00011: -0.5031317 -0.5031317 -0.4784332 -0.4681080 -0.4681080 :EIG00016: -0.3797493 -0.2203489 -0.1125949 0.2689422 0.3084148 :EIG00021: 0.3147253 0.3306734 0.3306734 0.3433227 0.3433227 :EIG00026: 0.3572315 0.4005578 0.4063078 0.4063078 0.4522216 :EIG00031: 0.4522216 0.5168158 0.5499612 0.5807340 0.5848369 :EIG00036: 0.5848369 0.6047069 0.7367586 0.7876304 0.8005051 :EIG00041: 0.8005051 0.8124580 0.8748742 0.8801863 0.8893597 :EIG00046: 0.8893597 0.8988742 0.8988742 0.9006925 0.9023231 :EIG00051: 0.9107044 0.9107044 0.9147596 0.9194908 0.9240596 :EIG00056: 0.9240596 0.9550988 0.9734606 1.0001096 1.0323724 :EIG00061: 1.0557984 1.0891658 1.1239560 1.1239560 1.1247903 :EIG00066: 1.1299946 1.1299946 1.2249050 1.2981187 1.2981187 :EIG00071: 1.3101808 1.3895605 1.4508689 1.4508689 1.4801233 :EIG00076: 1.5034128 1.5182437 1.5730964 1.6778998 1.6778998 :EIG00081: 1.7019012 1.7509564 1.7509564 1.9062979 1.9476858 :EIG00086: 1.9476858 1.9626445 1.9909884 1.9909884 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383745 0.448582 2.00000000 :BAN00029: 29 0.400582 0.452682 2.00000000 :BAN00030: 30 0.424915 0.462578 2.00000000 :BAN00031: 31 0.452222 0.477658 2.00000000 :BAN00032: 32 0.464269 0.522720 2.00000000 :BAN00033: 33 0.491412 0.549961 2.00000000 :BAN00034: 34 0.492731 0.585285 1.99856960 :BAN00035: 35 0.520891 0.585285 1.99727968 :BAN00036: 36 0.530196 0.599154 1.77838691 :BAN00037: 37 0.550489 0.707908 0.12064615 :BAN00038: 38 0.551953 0.738307 0.10511767 :BAN00039: 39 0.627361 0.788626 0.00000000 :BAN00040: 40 0.627787 0.800505 0.00000000 :BAN00041: 41 0.791512 0.876911 0.00000000 :BAN00042: 42 0.812458 0.878084 0.00000000 :BAN00043: 43 0.856666 0.884078 0.00000000 Energy to separate low and high energystates: 0.16490 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08354 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868058 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3767 6.1092 0.0247 2.0967 4.2801 0.0000 1.2469 1.3010 1.0869 2.4744 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3174 0.4106 6.0187 0.5060 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.891204 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906731 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6881 0.0984 0.0102 0.5636 1.1245 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3346 0.0014 -1.4304 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4133 1.6703 0.4120 0.0970 0.4996 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.376463 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418959 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3116 0.3253 0.0161 0.3699 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.299018 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446343 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3481 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.124286 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999977 :SUM : SUM OF EIGENVALUES = -40.394915012 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1968767462 = 26.116311901 sum_i Sigma_oo(i)*n(i)/2= 81.5581100035 *n/2= 81.551047406 :EORB -0.64005133766 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213022932 Ry :2S 001: 2S -59.140740282 Ry :2PP001: 2P* -50.842672111 Ry :2P 001: 2P -49.925272117 Ry :3S 001: 3S -5.806042035 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.611 0.000 0.000 -399.611 :1S 002: 1S -152.080449656 Ry :2S 002: 2S -11.709627274 Ry :2PP002: 2P* -8.114999661 Ry :2P 002: 2P -8.047684320 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507750106 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.526 0.000 0.000 -791.526 :1S 004: 1S -2844.631870277 Ry :2S 004: 2S -451.616063188 Ry :2PP004: 2P* -425.830364556 Ry :2P 004: 2P -395.465014147 Ry :3S 004: 3S -95.620975931 Ry :3PP004: 3P* -84.755012816 Ry :3P 004: 3P -78.836532003 Ry :3DD004: 3D* -59.814682052 Ry :3D 004: 3D -58.548524844 Ry :4S 004: 4S -18.327127710 Ry :4PP004: 4P* -14.330339383 Ry :4P 004: 4P -13.072602749 Ry :4DD004: 4D* -6.524263625 Ry :4D 004: 4D -6.306161099 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199928 0.000000 14883.120564 14889.320492 :RTO002: 2 12.227533 0.000000 2355.950440 2368.177973 :RTO003: 3 15.205165 0.000000 304.047033 319.252199 :RTO004: 4 321.399122 0.000000 350518.774935 350840.174057 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197670 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665318 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058003 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189593 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435390 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98943 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7307137 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662856 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058526 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189442 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435608 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003659 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000465 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000124 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000154 :DIS : CHARGE DISTANCE ( 0.0003659 for atom 1 spin 1) 0.0001100 :BIG check (qbig,qrms,qtot) 0.122D-03 0.131D-03 0.110D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73678 DISTAN 0.0001527 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002679 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 165 :INFO : Reduction 0.9963 Expected 0.0109 Next 0.0099 All 0.9969 :INFO : Bounds 0.102D+00 0.200D+00 0.101D+02 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.686 RED 0.996 PRED 0.011 NEXT 0.010 :INFO : DMIXM and Projections 0.102D+00 0.985D-02 :DIRP : |BROYD|= 0.242D-04 |PRATT|= 0.215D-03 ANGLE= 60.7 DEGREES :DIRB : |BROYD|= 0.848D-04 |PRATT|= 0.116D-02 ANGLE= 35.5 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7306997 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662878 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058542 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189448 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435634 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550387 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.897 0.000 0.000 48.897 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.525 0.000 0.000 127.525 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.897 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.525 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.897000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.525000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE561:561. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51502E+00 :EFG001: EFG = 1.61816 *10**21 V / m**2 V20 TOT/SRF= 1.40137 -0.07415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80908 0.00000 0.00000 -0.80908 0.00000 0.00000 0.00000 -0.80908 0.00000 0.00000 -0.80908 0.00000 0.00000 0.00000 1.61816 0.00000 0.00000 1.61816 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46871 *10**21 V / m**2 V20 TOT/SRF= -0.40591 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23435 0.00000 0.00000 0.23435 0.00000 0.00000 0.00000 0.23435 0.00000 0.00000 0.23435 0.00000 0.00000 0.00000 -0.46871 0.00000 0.00000 -0.46871 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66628E+00 :EFG003: EFG = 1.22233 *10**21 V / m**2 V20 TOT/SRF= 1.05857 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61117 0.00000 0.00000 -0.61117 0.00000 0.00000 0.00000 -0.61117 0.00000 0.00000 -0.61117 0.00000 0.00000 0.00000 1.22233 0.00000 0.00000 1.22233 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10426E+00 :EFG004: EFG = 1.11779 *10**21 V / m**2 V20 TOT/SRF= 0.96803 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55889 0.00000 0.00000 -0.55889 0.00000 0.00000 0.00000 -0.55889 0.00000 0.00000 -0.55889 0.00000 0.00000 0.00000 1.11779 0.00000 0.00000 1.11779 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.521 0.000 0.000 448.521 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.066 0.000 0.000 919.066 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683227E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683227E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814179E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814179E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748190E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748190E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125450E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125450E-02 :DEN : DENSITY INTEGRALS = -15949.662656 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22516 -0.39680 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61752 0.22516 -0.84268 v5,v5c,v5x -1.21128 -0.39680 -0.81447 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00383 -0.64521 v5,v5c,v5x 0.35862 1.00383 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190648 -3.3190648 -3.3139611 -3.3139611 -3.3052767 :EIG00006: -3.3041297 -1.6914471 -1.6740075 -0.7678288 -0.6602110 :EIG00011: -0.5031313 -0.5031313 -0.4784329 -0.4681076 -0.4681076 :EIG00016: -0.3797492 -0.2203493 -0.1125952 0.2689422 0.3084142 :EIG00021: 0.3147252 0.3306732 0.3306732 0.3433219 0.3433219 :EIG00026: 0.3572315 0.4005584 0.4063072 0.4063072 0.4522215 :EIG00031: 0.4522215 0.5168142 0.5499623 0.5807329 0.5848360 :EIG00036: 0.5848360 0.6047079 0.7367584 0.7876300 0.8005045 :EIG00041: 0.8005045 0.8124580 0.8748746 0.8801870 0.8893605 :EIG00046: 0.8893605 0.8988748 0.8988748 0.9006932 0.9023236 :EIG00051: 0.9107051 0.9107051 0.9147592 0.9194914 0.9240604 :EIG00056: 0.9240604 0.9550990 0.9734610 1.0001098 1.0323724 :EIG00061: 1.0557986 1.0891654 1.1239558 1.1239558 1.1247901 :EIG00066: 1.1299945 1.1299945 1.2249046 1.2981185 1.2981185 :EIG00071: 1.3101804 1.3895604 1.4508688 1.4508688 1.4801231 :EIG00076: 1.5034122 1.5182434 1.5730961 1.6778994 1.6778994 :EIG00081: 1.7019007 1.7509563 1.7509563 1.9062975 1.9476856 :EIG00086: 1.9476856 1.9626439 1.9909880 1.9909880 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383745 0.448582 2.00000000 :BAN00029: 29 0.400582 0.452681 2.00000000 :BAN00030: 30 0.424914 0.462577 2.00000000 :BAN00031: 31 0.452221 0.477658 2.00000000 :BAN00032: 32 0.464268 0.522718 2.00000000 :BAN00033: 33 0.491411 0.549962 2.00000000 :BAN00034: 34 0.492730 0.585284 1.99856962 :BAN00035: 35 0.520891 0.585284 1.99727984 :BAN00036: 36 0.530195 0.599153 1.77839362 :BAN00037: 37 0.550490 0.707907 0.12064282 :BAN00038: 38 0.551953 0.738307 0.10511410 :BAN00039: 39 0.627361 0.788626 0.00000000 :BAN00040: 40 0.627787 0.800505 0.00000000 :BAN00041: 41 0.791512 0.876911 0.00000000 :BAN00042: 42 0.812458 0.878084 0.00000000 :BAN00043: 43 0.856667 0.884078 0.00000000 Energy to separate low and high energystates: 0.16490 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08354 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868064 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3767 6.1092 0.0247 2.0967 4.2801 0.0000 1.2469 1.3010 1.0869 2.4744 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3174 0.4106 6.0188 0.5060 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.890254 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906731 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6881 0.0984 0.0102 0.5636 1.1245 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3346 0.0014 -1.4304 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4133 1.6703 0.4120 0.0970 0.4996 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.376479 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418960 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3116 0.3253 0.0161 0.3699 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.299017 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446341 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3481 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.124293 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.394919283 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1968767462 = 26.116311901 sum_i Sigma_oo(i)*n(i)/2= 81.5581100035 *n/2= 81.551047406 :EORB -0.64005133766 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213022230 Ry :2S 001: 2S -59.140740044 Ry :2PP001: 2P* -50.842671813 Ry :2P 001: 2P -49.925271825 Ry :3S 001: 3S -5.806042251 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.622 0.000 0.000 -399.622 :1S 002: 1S -152.080448381 Ry :2S 002: 2S -11.709626781 Ry :2PP002: 2P* -8.114999104 Ry :2P 002: 2P -8.047683767 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507751002 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.538 0.000 0.000 -791.538 :1S 004: 1S -2844.631869075 Ry :2S 004: 2S -451.616061977 Ry :2PP004: 2P* -425.830363343 Ry :2P 004: 2P -395.465012934 Ry :3S 004: 3S -95.620974764 Ry :3PP004: 3P* -84.755011647 Ry :3P 004: 3P -78.836530837 Ry :3DD004: 3D* -59.814680878 Ry :3D 004: 3D -58.548523671 Ry :4S 004: 4S -18.327126668 Ry :4PP004: 4P* -14.330338353 Ry :4P 004: 4P -13.072601732 Ry :4DD004: 4D* -6.524262641 Ry :4D 004: 4D -6.306160119 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199936 0.000000 14883.120530 14889.320465 :RTO002: 2 12.227532 0.000000 2355.950437 2368.177969 :RTO003: 3 15.205167 0.000000 304.047034 319.252201 :RTO004: 4 321.399076 0.000000 350518.774921 350840.173997 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197701 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665383 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058002 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189602 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435373 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7306997 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662878 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058542 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189448 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435634 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003689 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000480 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000130 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000185 :DIS : CHARGE DISTANCE ( 0.0003689 for atom 1 spin 1) 0.0001121 :BIG check (qbig,qrms,qtot) 0.123D-03 0.132D-03 0.112D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73677 DISTAN 0.0001513 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002659 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 166 :INFO : Reduction 0.9917 Expected 0.0099 Next 0.0105 All 0.9926 :INFO : Bounds 0.103D+00 0.200D+00 0.954D+01 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.836 RED 0.992 PRED 0.010 NEXT 0.010 :INFO : DMIXM and Projections 0.103D+00 0.105D-01 :DIRP : |BROYD|= 0.266D-04 |PRATT|= 0.224D-03 ANGLE= 116.3 DEGREES :DIRB : |BROYD|= 0.836D-04 |PRATT|= 0.117D-02 ANGLE= 143.4 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7307194 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662848 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058518 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189435 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435602 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550379 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.899 0.000 0.000 48.899 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.528 0.000 0.000 127.528 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.899 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.528 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.899000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.528000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE562:562. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51502E+00 :EFG001: EFG = 1.61756 *10**21 V / m**2 V20 TOT/SRF= 1.40085 -0.07415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80878 0.00000 0.00000 -0.80878 0.00000 0.00000 0.00000 -0.80878 0.00000 0.00000 -0.80878 0.00000 0.00000 0.00000 1.61756 0.00000 0.00000 1.61756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46869 *10**21 V / m**2 V20 TOT/SRF= -0.40590 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23435 0.00000 0.00000 0.23435 0.00000 0.00000 0.00000 0.23435 0.00000 0.00000 0.23435 0.00000 0.00000 0.00000 -0.46869 0.00000 0.00000 -0.46869 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66628E+00 :EFG003: EFG = 1.22235 *10**21 V / m**2 V20 TOT/SRF= 1.05859 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61118 0.00000 0.00000 -0.61118 0.00000 0.00000 0.00000 -0.61118 0.00000 0.00000 -0.61118 0.00000 0.00000 0.00000 1.22235 0.00000 0.00000 1.22235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10426E+00 :EFG004: EFG = 1.11768 *10**21 V / m**2 V20 TOT/SRF= 0.96794 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55884 0.00000 0.00000 -0.55884 0.00000 0.00000 0.00000 -0.55884 0.00000 0.00000 -0.55884 0.00000 0.00000 0.00000 1.11768 0.00000 0.00000 1.11768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.516 0.000 0.000 448.516 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.053 0.000 0.000 919.053 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683212E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683212E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814108E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814108E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748195E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748195E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125447E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125447E-02 :DEN : DENSITY INTEGRALS = -15949.662471 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22516 -0.39680 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61752 0.22516 -0.84268 v5,v5c,v5x -1.21128 -0.39680 -0.81447 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00383 -0.64521 v5,v5c,v5x 0.35862 1.00383 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190669 -3.3190669 -3.3139633 -3.3139633 -3.3052759 :EIG00006: -3.3041289 -1.6914474 -1.6740078 -0.7678288 -0.6602110 :EIG00011: -0.5031314 -0.5031314 -0.4784330 -0.4681078 -0.4681078 :EIG00016: -0.3797492 -0.2203492 -0.1125951 0.2689420 0.3084145 :EIG00021: 0.3147252 0.3306733 0.3306733 0.3433220 0.3433220 :EIG00026: 0.3572312 0.4005569 0.4063073 0.4063073 0.4522215 :EIG00031: 0.4522215 0.5168147 0.5499602 0.5807333 0.5848359 :EIG00036: 0.5848359 0.6047057 0.7367586 0.7876303 0.8005046 :EIG00041: 0.8005046 0.8124581 0.8748736 0.8801865 0.8893599 :EIG00046: 0.8893599 0.8988743 0.8988743 0.9006926 0.9023232 :EIG00051: 0.9107045 0.9107045 0.9147595 0.9194909 0.9240597 :EIG00056: 0.9240597 0.9550990 0.9734606 1.0001098 1.0323724 :EIG00061: 1.0557987 1.0891656 1.1239560 1.1239560 1.1247903 :EIG00066: 1.1299947 1.1299947 1.2249050 1.2981187 1.2981187 :EIG00071: 1.3101807 1.3895605 1.4508689 1.4508689 1.4801230 :EIG00076: 1.5034127 1.5182436 1.5730966 1.6778997 1.6778997 :EIG00081: 1.7019010 1.7509565 1.7509565 1.9062979 1.9476859 :EIG00086: 1.9476859 1.9626444 1.9909884 1.9909884 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383745 0.448582 2.00000000 :BAN00029: 29 0.400581 0.452681 2.00000000 :BAN00030: 30 0.424914 0.462577 2.00000000 :BAN00031: 31 0.452221 0.477657 2.00000000 :BAN00032: 32 0.464268 0.522719 2.00000000 :BAN00033: 33 0.491411 0.549960 2.00000000 :BAN00034: 34 0.492730 0.585284 1.99857000 :BAN00035: 35 0.520890 0.585284 1.99728061 :BAN00036: 36 0.530195 0.599153 1.77838708 :BAN00037: 37 0.550489 0.707907 0.12064554 :BAN00038: 38 0.551953 0.738307 0.10511677 :BAN00039: 39 0.627360 0.788626 0.00000000 :BAN00040: 40 0.627786 0.800505 0.00000000 :BAN00041: 41 0.791512 0.876911 0.00000000 :BAN00042: 42 0.812458 0.878084 0.00000000 :BAN00043: 43 0.856666 0.884078 0.00000000 Energy to separate low and high energystates: 0.16490 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08354 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868071 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3767 6.1092 0.0247 2.0967 4.2801 0.0000 1.2469 1.3010 1.0869 2.4744 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3174 0.4106 6.0188 0.5060 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.890989 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906730 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6881 0.0984 0.0102 0.5636 1.1245 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3346 0.0014 -1.4304 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4133 1.6703 0.4120 0.0970 0.4996 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.376459 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418960 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3116 0.3253 0.0161 0.3699 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.299013 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446342 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3481 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.124309 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.394940426 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1968767462 = 26.116311901 sum_i Sigma_oo(i)*n(i)/2= 81.5581100035 *n/2= 81.551047406 :EORB -0.64005133766 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213024588 Ry :2S 001: 2S -59.140742082 Ry :2PP001: 2P* -50.842673900 Ry :2P 001: 2P -49.925273908 Ry :3S 001: 3S -5.806043455 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.617 0.000 0.000 -399.617 :1S 002: 1S -152.080449987 Ry :2S 002: 2S -11.709627649 Ry :2PP002: 2P* -8.115000032 Ry :2P 002: 2P -8.047684692 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507750951 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.527 0.000 0.000 -791.527 :1S 004: 1S -2844.631870196 Ry :2S 004: 2S -451.616063134 Ry :2PP004: 2P* -425.830364496 Ry :2P 004: 2P -395.465014089 Ry :3S 004: 3S -95.620975909 Ry :3PP004: 3P* -84.755012793 Ry :3P 004: 3P -78.836531981 Ry :3DD004: 3D* -59.814682027 Ry :3D 004: 3D -58.548524819 Ry :4S 004: 4S -18.327127660 Ry :4PP004: 4P* -14.330339330 Ry :4P 004: 4P -13.072602691 Ry :4DD004: 4D* -6.524263557 Ry :4D 004: 4D -6.306161029 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199932 0.000000 14883.120568 14889.320500 :RTO002: 2 12.227536 0.000000 2355.950440 2368.177976 :RTO003: 3 15.205168 0.000000 304.047034 319.252202 :RTO004: 4 321.399121 0.000000 350518.774937 350840.174058 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197574 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665452 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057989 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189604 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435378 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7307194 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662848 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058518 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189435 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435602 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003764 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000472 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000140 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000159 :DIS : CHARGE DISTANCE ( 0.0003764 for atom 1 spin 1) 0.0001133 :BIG check (qbig,qrms,qtot) 0.125D-03 0.134D-03 0.113D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73679 DISTAN 0.0001525 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002686 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 167 :INFO : Reduction 1.0090 Expected 0.0105 Next 0.0085 All 1.0100 :INFO : Bounds 0.102D+00 0.200D+00 0.117D+02 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.926 RED 1.009 PRED 0.010 NEXT 0.009 :INFO : DMIXM and Projections 0.102D+00 0.853D-02 :DIRP : |BROYD|= 0.465D-04 |PRATT|= 0.229D-03 ANGLE= 67.0 DEGREES :DIRB : |BROYD|= 0.153D-03 |PRATT|= 0.117D-02 ANGLE= 39.4 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7306866 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662898 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058557 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189459 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435654 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550381 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.899 0.000 0.000 48.899 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.526 0.000 0.000 127.526 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.899 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.526 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.899000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.526000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE563:563. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51502E+00 :EFG001: EFG = 1.61848 *10**21 V / m**2 V20 TOT/SRF= 1.40165 -0.07415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80924 0.00000 0.00000 -0.80924 0.00000 0.00000 0.00000 -0.80924 0.00000 0.00000 -0.80924 0.00000 0.00000 0.00000 1.61848 0.00000 0.00000 1.61848 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46872 *10**21 V / m**2 V20 TOT/SRF= -0.40592 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23436 0.00000 0.00000 0.23436 0.00000 0.00000 0.00000 0.23436 0.00000 0.00000 0.23436 0.00000 0.00000 0.00000 -0.46872 0.00000 0.00000 -0.46872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66628E+00 :EFG003: EFG = 1.22232 *10**21 V / m**2 V20 TOT/SRF= 1.05856 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61116 0.00000 0.00000 -0.61116 0.00000 0.00000 0.00000 -0.61116 0.00000 0.00000 -0.61116 0.00000 0.00000 0.00000 1.22232 0.00000 0.00000 1.22232 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10426E+00 :EFG004: EFG = 1.11781 *10**21 V / m**2 V20 TOT/SRF= 0.96805 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55891 0.00000 0.00000 -0.55891 0.00000 0.00000 0.00000 -0.55891 0.00000 0.00000 -0.55891 0.00000 0.00000 0.00000 1.11781 0.00000 0.00000 1.11781 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.520 0.000 0.000 448.520 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.073 0.000 0.000 919.073 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683210E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683210E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814211E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814211E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748185E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748185E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125453E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125453E-02 :DEN : DENSITY INTEGRALS = -15949.662745 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22516 -0.39680 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61752 0.22516 -0.84268 v5,v5c,v5x -1.21128 -0.39680 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00383 -0.64521 v5,v5c,v5x 0.35862 1.00383 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190634 -3.3190634 -3.3139598 -3.3139598 -3.3052770 :EIG00006: -3.3041300 -1.6914471 -1.6740075 -0.7678287 -0.6602109 :EIG00011: -0.5031313 -0.5031313 -0.4784330 -0.4681076 -0.4681076 :EIG00016: -0.3797493 -0.2203493 -0.1125952 0.2689423 0.3084140 :EIG00021: 0.3147252 0.3306733 0.3306733 0.3433218 0.3433218 :EIG00026: 0.3572318 0.4005595 0.4063072 0.4063072 0.4522215 :EIG00031: 0.4522215 0.5168141 0.5499637 0.5807327 0.5848362 :EIG00036: 0.5848362 0.6047093 0.7367583 0.7876298 0.8005045 :EIG00041: 0.8005045 0.8124578 0.8748754 0.8801872 0.8893607 :EIG00046: 0.8893607 0.8988750 0.8988750 0.9006933 0.9023237 :EIG00051: 0.9107053 0.9107053 0.9147590 0.9194916 0.9240606 :EIG00056: 0.9240606 0.9550988 0.9734611 1.0001096 1.0323723 :EIG00061: 1.0557985 1.0891652 1.1239557 1.1239557 1.1247899 :EIG00066: 1.1299944 1.1299944 1.2249043 1.2981184 1.2981184 :EIG00071: 1.3101802 1.3895602 1.4508687 1.4508687 1.4801231 :EIG00076: 1.5034119 1.5182432 1.5730957 1.6778992 1.6778992 :EIG00081: 1.7019005 1.7509561 1.7509561 1.9062973 1.9476854 :EIG00086: 1.9476854 1.9626435 1.9909877 1.9909877 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383745 0.448582 2.00000000 :BAN00029: 29 0.400583 0.452681 2.00000000 :BAN00030: 30 0.424914 0.462577 2.00000000 :BAN00031: 31 0.452222 0.477658 2.00000000 :BAN00032: 32 0.464269 0.522718 2.00000000 :BAN00033: 33 0.491411 0.549964 2.00000000 :BAN00034: 34 0.492731 0.585285 1.99856931 :BAN00035: 35 0.520892 0.585285 1.99727920 :BAN00036: 36 0.530196 0.599153 1.77839775 :BAN00037: 37 0.550490 0.707908 0.12064120 :BAN00038: 38 0.551954 0.738307 0.10511253 :BAN00039: 39 0.627362 0.788626 0.00000000 :BAN00040: 40 0.627788 0.800504 0.00000000 :BAN00041: 41 0.791512 0.876912 0.00000000 :BAN00042: 42 0.812458 0.878084 0.00000000 :BAN00043: 43 0.856667 0.884078 0.00000000 Energy to separate low and high energystates: 0.16490 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08354 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868059 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3767 6.1092 0.0247 2.0967 4.2801 0.0000 1.2469 1.3010 1.0869 2.4744 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3174 0.4106 6.0187 0.5060 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.889825 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906732 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6881 0.0984 0.0102 0.5636 1.1245 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3346 0.0014 -1.4304 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4133 1.6703 0.4120 0.0970 0.4996 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.376493 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418959 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3116 0.3253 0.0161 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.299020 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446342 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3481 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.124276 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.394903263 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1968767462 = 26.116311901 sum_i Sigma_oo(i)*n(i)/2= 81.5581100035 *n/2= 81.551047406 :EORB -0.64005133766 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213020758 Ry :2S 001: 2S -59.140738730 Ry :2PP001: 2P* -50.842670474 Ry :2P 001: 2P -49.925270488 Ry :3S 001: 3S -5.806041404 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.623 0.000 0.000 -399.623 :1S 002: 1S -152.080447565 Ry :2S 002: 2S -11.709626270 Ry :2PP002: 2P* -8.114998569 Ry :2P 002: 2P -8.047683233 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507750612 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.544 0.000 0.000 -791.544 :1S 004: 1S -2844.631868858 Ry :2S 004: 2S -451.616061690 Ry :2PP004: 2P* -425.830363068 Ry :2P 004: 2P -395.465012654 Ry :3S 004: 3S -95.620974403 Ry :3PP004: 3P* -84.755011290 Ry :3P 004: 3P -78.836530477 Ry :3DD004: 3D* -59.814680526 Ry :3D 004: 3D -58.548523318 Ry :4S 004: 4S -18.327126308 Ry :4PP004: 4P* -14.330337998 Ry :4P 004: 4P -13.072601383 Ry :4DD004: 4D* -6.524262309 Ry :4D 004: 4D -6.306159790 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199937 0.000000 14883.120509 14889.320446 :RTO002: 2 12.227530 0.000000 2355.950435 2368.177965 :RTO003: 3 15.205165 0.000000 304.047034 319.252200 :RTO004: 4 321.399056 0.000000 350518.774925 350840.173981 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197797 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665332 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058011 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189594 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435375 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7306866 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662898 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058557 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189459 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435654 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003640 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000485 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000116 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000199 :DIS : CHARGE DISTANCE ( 0.0003640 for atom 1 spin 1) 0.0001110 :BIG check (qbig,qrms,qtot) 0.121D-03 0.130D-03 0.111D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73676 DISTAN 0.0001507 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002640 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 168 :INFO : Reduction 0.9855 Expected 0.0085 Next 0.0123 All 0.9831 :INFO : Bounds 0.103D+00 0.200D+00 0.811D+01 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.166 RED 0.986 PRED 0.009 NEXT 0.012 :INFO : DMIXM and Projections 0.103D+00 0.123D-01 :DIRP : |BROYD|= 0.935D-04 |PRATT|= 0.244D-03 ANGLE= 116.7 DEGREES :DIRB : |BROYD|= 0.263D-03 |PRATT|= 0.117D-02 ANGLE= 137.3 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7307631 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662788 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058468 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189397 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435532 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550377 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.897 0.000 0.000 48.897 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.529 0.000 0.000 127.529 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.897 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.529 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.897000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.529000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE564:564. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51503E+00 :EFG001: EFG = 1.61675 *10**21 V / m**2 V20 TOT/SRF= 1.40015 -0.07416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80837 0.00000 0.00000 -0.80837 0.00000 0.00000 0.00000 -0.80837 0.00000 0.00000 -0.80837 0.00000 0.00000 0.00000 1.61675 0.00000 0.00000 1.61675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46868 *10**21 V / m**2 V20 TOT/SRF= -0.40589 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23434 0.00000 0.00000 0.23434 0.00000 0.00000 0.00000 0.23434 0.00000 0.00000 0.23434 0.00000 0.00000 0.00000 -0.46868 0.00000 0.00000 -0.46868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66628E+00 :EFG003: EFG = 1.22239 *10**21 V / m**2 V20 TOT/SRF= 1.05862 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61119 0.00000 0.00000 -0.61119 0.00000 0.00000 0.00000 -0.61119 0.00000 0.00000 -0.61119 0.00000 0.00000 0.00000 1.22239 0.00000 0.00000 1.22239 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10426E+00 :EFG004: EFG = 1.11741 *10**21 V / m**2 V20 TOT/SRF= 0.96770 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55870 0.00000 0.00000 -0.55870 0.00000 0.00000 0.00000 -0.55870 0.00000 0.00000 -0.55870 0.00000 0.00000 0.00000 1.11741 0.00000 0.00000 1.11741 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.495 0.000 0.000 448.495 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.056 0.000 0.000 919.056 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683146E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683146E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813953E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813953E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748192E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748192E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125436E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125436E-02 :DEN : DENSITY INTEGRALS = -15949.661908 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22516 -0.39681 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61752 0.22516 -0.84268 v5,v5c,v5x -1.21128 -0.39681 -0.81447 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00384 -0.64521 v5,v5c,v5x 0.35862 1.00384 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190681 -3.3190681 -3.3139644 -3.3139644 -3.3052741 :EIG00006: -3.3041271 -1.6914491 -1.6740095 -0.7678306 -0.6602133 :EIG00011: -0.5031328 -0.5031328 -0.4784340 -0.4681091 -0.4681091 :EIG00016: -0.3797504 -0.2203484 -0.1125943 0.2689415 0.3084155 :EIG00021: 0.3147236 0.3306719 0.3306719 0.3433230 0.3433230 :EIG00026: 0.3572307 0.4005564 0.4063081 0.4063081 0.4522195 :EIG00031: 0.4522195 0.5168163 0.5499590 0.5807345 0.5848369 :EIG00036: 0.5848369 0.6047047 0.7367588 0.7876306 0.8005052 :EIG00041: 0.8005052 0.8124575 0.8748733 0.8801836 0.8893571 :EIG00046: 0.8893571 0.8988719 0.8988719 0.9006901 0.9023212 :EIG00051: 0.9107018 0.9107018 0.9147600 0.9194883 0.9240567 :EIG00056: 0.9240567 0.9550984 0.9734585 1.0001091 1.0323713 :EIG00061: 1.0557978 1.0891658 1.1239561 1.1239561 1.1247902 :EIG00066: 1.1299944 1.1299944 1.2249054 1.2981185 1.2981185 :EIG00071: 1.3101805 1.3895611 1.4508691 1.4508691 1.4801237 :EIG00076: 1.5034139 1.5182445 1.5730970 1.6779004 1.6779004 :EIG00081: 1.7019020 1.7509561 1.7509561 1.9062987 1.9476862 :EIG00086: 1.9476862 1.9626453 1.9909892 1.9909892 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383744 0.448582 2.00000000 :BAN00029: 29 0.400580 0.452680 2.00000000 :BAN00030: 30 0.424913 0.462578 2.00000000 :BAN00031: 31 0.452219 0.477657 2.00000000 :BAN00032: 32 0.464269 0.522720 2.00000000 :BAN00033: 33 0.491411 0.549959 2.00000000 :BAN00034: 34 0.492730 0.585285 1.99857009 :BAN00035: 35 0.520890 0.585285 1.99728068 :BAN00036: 36 0.530196 0.599154 1.77838155 :BAN00037: 37 0.550489 0.707908 0.12064812 :BAN00038: 38 0.551953 0.738307 0.10511957 :BAN00039: 39 0.627360 0.788626 0.00000000 :BAN00040: 40 0.627786 0.800505 0.00000000 :BAN00041: 41 0.791512 0.876908 0.00000000 :BAN00042: 42 0.812458 0.878081 0.00000000 :BAN00043: 43 0.856665 0.884076 0.00000000 Energy to separate low and high energystates: 0.16490 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08354 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868074 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3767 6.1092 0.0247 2.0967 4.2801 0.0000 1.2469 1.3010 1.0869 2.4744 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3174 0.4106 6.0188 0.5060 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.891750 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906730 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6881 0.0984 0.0102 0.5636 1.1245 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3346 0.0014 -1.4304 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4133 1.6703 0.4120 0.0970 0.4996 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.376439 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418966 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3116 0.3253 0.0161 0.3699 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.298994 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446344 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3481 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.124319 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.394974805 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1968767462 = 26.116311901 sum_i Sigma_oo(i)*n(i)/2= 81.5581100035 *n/2= 81.551047406 :EORB -0.64005133766 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213024403 Ry :2S 001: 2S -59.140742252 Ry :2PP001: 2P* -50.842674030 Ry :2P 001: 2P -49.925274041 Ry :3S 001: 3S -5.806043696 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.596 0.000 0.000 -399.596 :1S 002: 1S -152.080454576 Ry :2S 002: 2S -11.709629701 Ry :2PP002: 2P* -8.115002294 Ry :2P 002: 2P -8.047686943 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507754985 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.525 0.000 0.000 -791.525 :1S 004: 1S -2844.631876357 Ry :2S 004: 2S -451.616069056 Ry :2PP004: 2P* -425.830370477 Ry :2P 004: 2P -395.465020049 Ry :3S 004: 3S -95.620981246 Ry :3PP004: 3P* -84.755018160 Ry :3P 004: 3P -78.836537312 Ry :3DD004: 3D* -59.814687448 Ry :3D 004: 3D -58.548530229 Ry :4S 004: 4S -18.327131894 Ry :4PP004: 4P* -14.330343501 Ry :4P 004: 4P -13.072606780 Ry :4DD004: 4D* -6.524267463 Ry :4D 004: 4D -6.306164905 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199924 0.000000 14883.120579 14889.320504 :RTO002: 2 12.227544 0.000000 2355.950456 2368.178000 :RTO003: 3 15.205177 0.000000 304.047035 319.252213 :RTO004: 4 321.399248 0.000000 350518.775056 350840.174304 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197368 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665485 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057989 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189656 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435395 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7307631 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662788 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058468 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189397 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435532 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003821 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000429 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000213 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000101 :DIS : CHARGE DISTANCE ( 0.0003821 for atom 1 spin 1) 0.0001141 :BIG check (qbig,qrms,qtot) 0.127D-03 0.136D-03 0.114D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73680 DISTAN 0.0001544 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002713 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 169 :INFO : Reduction 1.0264 Expected 0.0123 Next 0.0115 All 1.0277 :INFO : Bounds 0.101D+00 0.200D+00 0.867D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.157 RED 1.026 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.101D+00 0.115D-01 :DIRP : |BROYD|= 0.174D-04 |PRATT|= 0.243D-03 ANGLE= 60.4 DEGREES :DIRB : |BROYD|= 0.317D-04 |PRATT|= 0.117D-02 ANGLE= 58.0 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7307616 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662798 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058471 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189396 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435528 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550383 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.899 0.000 0.000 48.899 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.531 0.000 0.000 127.531 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.899 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.531 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.899000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.531000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE565:565. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51502E+00 :EFG001: EFG = 1.61701 *10**21 V / m**2 V20 TOT/SRF= 1.40037 -0.07415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80851 0.00000 0.00000 -0.80851 0.00000 0.00000 0.00000 -0.80851 0.00000 0.00000 -0.80851 0.00000 0.00000 0.00000 1.61701 0.00000 0.00000 1.61701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46867 *10**21 V / m**2 V20 TOT/SRF= -0.40588 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23433 0.00000 0.00000 0.23433 0.00000 0.00000 0.00000 0.23433 0.00000 0.00000 0.23433 0.00000 0.00000 0.00000 -0.46867 0.00000 0.00000 -0.46867 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66628E+00 :EFG003: EFG = 1.22239 *10**21 V / m**2 V20 TOT/SRF= 1.05862 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61120 0.00000 0.00000 -0.61120 0.00000 0.00000 0.00000 -0.61120 0.00000 0.00000 -0.61120 0.00000 0.00000 0.00000 1.22239 0.00000 0.00000 1.22239 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10426E+00 :EFG004: EFG = 1.11758 *10**21 V / m**2 V20 TOT/SRF= 0.96785 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55879 0.00000 0.00000 -0.55879 0.00000 0.00000 0.00000 -0.55879 0.00000 0.00000 -0.55879 0.00000 0.00000 0.00000 1.11758 0.00000 0.00000 1.11758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.508 0.000 0.000 448.508 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.063 0.000 0.000 919.063 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683216E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683216E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814006E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814006E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748195E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748195E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125434E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125434E-02 :DEN : DENSITY INTEGRALS = -15949.662002 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22516 -0.39681 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61752 0.22516 -0.84268 v5,v5c,v5x -1.21128 -0.39681 -0.81447 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00384 -0.64521 v5,v5c,v5x 0.35862 1.00384 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190667 -3.3190667 -3.3139630 -3.3139630 -3.3052739 :EIG00006: -3.3041268 -1.6914492 -1.6740096 -0.7678307 -0.6602134 :EIG00011: -0.5031328 -0.5031328 -0.4784340 -0.4681091 -0.4681091 :EIG00016: -0.3797505 -0.2203485 -0.1125942 0.2689417 0.3084158 :EIG00021: 0.3147235 0.3306718 0.3306718 0.3433232 0.3433232 :EIG00026: 0.3572309 0.4005573 0.4063082 0.4063082 0.4522194 :EIG00031: 0.4522194 0.5168165 0.5499602 0.5807348 0.5848372 :EIG00036: 0.5848372 0.6047060 0.7367590 0.7876307 0.8005056 :EIG00041: 0.8005056 0.8124575 0.8748740 0.8801835 0.8893570 :EIG00046: 0.8893570 0.8988718 0.8988718 0.9006901 0.9023213 :EIG00051: 0.9107017 0.9107017 0.9147599 0.9194883 0.9240567 :EIG00056: 0.9240567 0.9550985 0.9734584 1.0001091 1.0323712 :EIG00061: 1.0557978 1.0891657 1.1239562 1.1239562 1.1247903 :EIG00066: 1.1299943 1.1299943 1.2249054 1.2981186 1.2981186 :EIG00071: 1.3101804 1.3895611 1.4508692 1.4508692 1.4801240 :EIG00076: 1.5034139 1.5182447 1.5730971 1.6779005 1.6779005 :EIG00081: 1.7019019 1.7509562 1.7509562 1.9062988 1.9476864 :EIG00086: 1.9476864 1.9626452 1.9909891 1.9909891 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383744 0.448582 2.00000000 :BAN00029: 29 0.400581 0.452680 2.00000000 :BAN00030: 30 0.424913 0.462578 2.00000000 :BAN00031: 31 0.452219 0.477657 2.00000000 :BAN00032: 32 0.464270 0.522720 2.00000000 :BAN00033: 33 0.491412 0.549960 2.00000000 :BAN00034: 34 0.492730 0.585286 1.99857009 :BAN00035: 35 0.520891 0.585286 1.99728074 :BAN00036: 36 0.530196 0.599155 1.77838281 :BAN00037: 37 0.550490 0.707908 0.12064746 :BAN00038: 38 0.551954 0.738307 0.10511890 :BAN00039: 39 0.627361 0.788627 0.00000000 :BAN00040: 40 0.627787 0.800506 0.00000000 :BAN00041: 41 0.791512 0.876908 0.00000000 :BAN00042: 42 0.812458 0.878081 0.00000000 :BAN00043: 43 0.856665 0.884076 0.00000000 Energy to separate low and high energystates: 0.16490 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08354 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868070 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3767 6.1092 0.0247 2.0967 4.2801 0.0000 1.2469 1.3010 1.0869 2.4744 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3174 0.4106 6.0188 0.5060 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.891468 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906730 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6881 0.0984 0.0102 0.5636 1.1245 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3346 0.0014 -1.4304 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4133 1.6703 0.4120 0.0970 0.4996 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.376439 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418966 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3116 0.3253 0.0161 0.3699 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.298989 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446344 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3481 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.124332 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.394954870 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1968767462 = 26.116311901 sum_i Sigma_oo(i)*n(i)/2= 81.5581100035 *n/2= 81.551047406 :EORB -0.64005133766 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213022600 Ry :2S 001: 2S -59.140740466 Ry :2PP001: 2P* -50.842672230 Ry :2P 001: 2P -49.925272243 Ry :3S 001: 3S -5.806042630 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.606 0.000 0.000 -399.606 :1S 002: 1S -152.080452706 Ry :2S 002: 2S -11.709628885 Ry :2PP002: 2P* -8.115001391 Ry :2P 002: 2P -8.047686044 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507755117 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.530 0.000 0.000 -791.530 :1S 004: 1S -2844.631875787 Ry :2S 004: 2S -451.616068645 Ry :2PP004: 2P* -425.830370032 Ry :2P 004: 2P -395.465019616 Ry :3S 004: 3S -95.620981098 Ry :3PP004: 3P* -84.755018000 Ry :3P 004: 3P -78.836537164 Ry :3DD004: 3D* -59.814687267 Ry :3D 004: 3D -58.548530052 Ry :4S 004: 4S -18.327131926 Ry :4PP004: 4P* -14.330343536 Ry :4P 004: 4P -13.072606820 Ry :4DD004: 4D* -6.524267510 Ry :4D 004: 4D -6.306164955 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199928 0.000000 14883.120548 14889.320476 :RTO002: 2 12.227542 0.000000 2355.950451 2368.177993 :RTO003: 3 15.205178 0.000000 304.047035 319.252213 :RTO004: 4 321.399253 0.000000 350518.775024 350840.174277 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197418 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665445 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057996 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189660 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435399 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7307616 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662798 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058471 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189396 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435528 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003756 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000423 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000217 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000094 :DIS : CHARGE DISTANCE ( 0.0003756 for atom 1 spin 1) 0.0001122 :BIG check (qbig,qrms,qtot) 0.125D-03 0.134D-03 0.112D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73680 DISTAN 0.0001538 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002703 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 170 :INFO : Reduction 0.9961 Expected 0.0115 Next 0.3253 All 0.9963 :INFO : Bounds 0.101D+00 0.200D+00 0.307D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.428 RED 0.996 PRED 0.012 NEXT 0.325 :INFO : DMIXM and Projections 0.101D+00 0.325D+00 :DIRP : |BROYD|= 0.291D-02 |PRATT|= 0.258D-03 ANGLE= 57.7 DEGREES :DIRB : |BROYD|= 0.846D-02 |PRATT|= 0.117D-02 ANGLE= 33.2 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7293345 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665345 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059869 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190356 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437757 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550382 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.902 0.000 0.000 48.902 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.533 0.000 0.000 127.533 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.902 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.533 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.902000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.533000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE566:566. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51498E+00 :EFG001: EFG = 1.68318 *10**21 V / m**2 V20 TOT/SRF= 1.45768 -0.07378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84159 0.00000 0.00000 -0.84159 0.00000 0.00000 0.00000 -0.84159 0.00000 0.00000 -0.84159 0.00000 0.00000 0.00000 1.68318 0.00000 0.00000 1.68318 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33857E+00 :EFG002: EFG = -0.46995 *10**21 V / m**2 V20 TOT/SRF= -0.40699 -0.05028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23498 0.00000 0.00000 0.23498 0.00000 0.00000 0.00000 0.23498 0.00000 0.00000 0.23498 0.00000 0.00000 0.00000 -0.46995 0.00000 0.00000 -0.46995 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66626E+00 :EFG003: EFG = 1.22100 *10**21 V / m**2 V20 TOT/SRF= 1.05741 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61050 0.00000 0.00000 -0.61050 0.00000 0.00000 0.00000 -0.61050 0.00000 0.00000 -0.61050 0.00000 0.00000 0.00000 1.22100 0.00000 0.00000 1.22100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.13024 *10**21 V / m**2 V20 TOT/SRF= 0.97882 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56512 0.00000 0.00000 -0.56512 0.00000 0.00000 0.00000 -0.56512 0.00000 0.00000 -0.56512 0.00000 0.00000 0.00000 1.13024 0.00000 0.00000 1.13024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.797 0.000 0.000 448.797 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.879 0.000 0.000 919.879 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685901E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685901E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821787E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821787E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747809E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747809E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125520E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125520E-02 :DEN : DENSITY INTEGRALS = -15949.672336 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22519 -0.39656 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61748 0.22519 -0.84266 v5,v5c,v5x -1.21107 -0.39656 -0.81450 :VZERY:v0,v0c,v0x -0.76717 0.00000 -0.76717 v5,v5c,v5x -0.76717 0.00000 -0.76717 :VZERX:v0,v0c,v0x 0.35857 1.00376 -0.64519 v5,v5c,v5x 0.35857 1.00376 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3188689 -3.3188689 -3.3137646 -3.3137646 -3.3053955 :EIG00006: -3.3042486 -1.6914372 -1.6739964 -0.7678386 -0.6602247 :EIG00011: -0.5031309 -0.5031309 -0.4784359 -0.4681056 -0.4681056 :EIG00016: -0.3797582 -0.2203595 -0.1126072 0.2689577 0.3083864 :EIG00021: 0.3147076 0.3306564 0.3306564 0.3432990 0.3432990 :EIG00026: 0.3572603 0.4007147 0.4062926 0.4062926 0.4522071 :EIG00031: 0.4522071 0.5167485 0.5501704 0.5806830 0.5848312 :EIG00036: 0.5848312 0.6049142 0.7367412 0.7875971 0.8004886 :EIG00041: 0.8004886 0.8124361 0.8749804 0.8802097 0.8893850 :EIG00046: 0.8893850 0.8988963 0.8988963 0.9007153 0.9023362 :EIG00051: 0.9107320 0.9107320 0.9147324 0.9195126 0.9240879 :EIG00056: 0.9240879 0.9550868 0.9734711 1.0000971 1.0323531 :EIG00061: 1.0557871 1.0891389 1.1239456 1.1239456 1.1247639 :EIG00066: 1.1299788 1.1299788 1.2248691 1.2981018 1.2981018 :EIG00071: 1.3101419 1.3895475 1.4508598 1.4508598 1.4801348 :EIG00076: 1.5033702 1.5182212 1.5730554 1.6778752 1.6778752 :EIG00081: 1.7018782 1.7509352 1.7509352 1.9062699 1.9476595 :EIG00086: 1.9476595 1.9625967 1.9909545 1.9909545 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383739 0.448576 2.00000000 :BAN00029: 29 0.400738 0.452678 2.00000000 :BAN00030: 30 0.424901 0.462582 2.00000000 :BAN00031: 31 0.452207 0.477746 2.00000000 :BAN00032: 32 0.464272 0.522654 2.00000000 :BAN00033: 33 0.491413 0.550170 2.00000000 :BAN00034: 34 0.492781 0.585280 1.99853226 :BAN00035: 35 0.520958 0.585280 1.99720568 :BAN00036: 36 0.530202 0.599110 1.77912460 :BAN00037: 37 0.550575 0.707918 0.12033242 :BAN00038: 38 0.552022 0.738301 0.10480504 :BAN00039: 39 0.627470 0.788606 0.00000000 :BAN00040: 40 0.627895 0.800489 0.00000000 :BAN00041: 41 0.791497 0.876931 0.00000000 :BAN00042: 42 0.812436 0.878099 0.00000000 :BAN00043: 43 0.856667 0.884093 0.00000000 Energy to separate low and high energystates: 0.16490 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08351 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867548 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3767 6.1087 0.0247 2.0967 4.2801 0.0000 1.2476 1.3003 1.0860 2.4747 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3174 0.4106 6.0182 0.5060 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.809472 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906861 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6882 0.0984 0.0102 0.5637 1.1245 0.0000 0.0165 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3347 0.0014 -1.4303 0.0004 -1.9305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4133 1.6704 0.4120 0.0970 0.4996 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.378381 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418962 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1815 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3116 0.3253 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.299034 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446300 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6651 4.7156 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3481 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.122802 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.393613897 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1968767462 = 26.116311901 sum_i Sigma_oo(i)*n(i)/2= 81.5581100035 *n/2= 81.551047406 :EORB -0.64005133766 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212840604 Ry :2S 001: 2S -59.140584682 Ry :2PP001: 2P* -50.842512604 Ry :2P 001: 2P -49.925112949 Ry :3S 001: 3S -5.805945865 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.971 0.000 0.000 -399.971 :1S 002: 1S -152.080370865 Ry :2S 002: 2S -11.709593627 Ry :2PP002: 2P* -8.114962323 Ry :2P 002: 2P -8.047647160 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507784570 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.127 0.000 0.000 -792.127 :1S 004: 1S -2844.631826936 Ry :2S 004: 2S -451.616016269 Ry :2PP004: 2P* -425.830318031 Ry :2P 004: 2P -395.464967454 Ry :3S 004: 3S -95.620927617 Ry :3PP004: 3P* -84.754964597 Ry :3P 004: 3P -78.836483723 Ry :3DD004: 3D* -59.814633842 Ry :3D 004: 3D -58.548476611 Ry :4S 004: 4S -18.327082529 Ry :4PP004: 4P* -14.330294837 Ry :4P 004: 4P -13.072558917 Ry :4DD004: 4D* -6.524221676 Ry :4D 004: 4D -6.306119429 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200259 0.000000 14883.117288 14889.317547 :RTO002: 2 12.227435 0.000000 2355.950311 2368.177746 :RTO003: 3 15.205145 0.000000 304.047079 319.252225 :RTO004: 4 321.396458 0.000000 350518.774944 350840.171402 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7206207 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660217 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059301 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189625 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434960 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7293345 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665345 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059869 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190356 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437757 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004012 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000578 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000881 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002252 :DIS : CHARGE DISTANCE ( 0.0004012 for atom 1 spin 1) 0.0001931 :BIG check (qbig,qrms,qtot) 0.134D-03 0.167D-03 0.193D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73542 DISTAN 0.0001540 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001083 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 171 :INFO : Reduction 0.7625 Expected 0.3253 Next 0.8792 All 0.4425 :INFO : Bounds 0.200D+00 0.200D+00 0.114D+00 0.114D+00 :DIRM : MEMORY 8/8 RESCALE 4.102 RED 0.762 PRED 0.325 NEXT 0.879 :INFO : DMIXM and Projections 0.114D+00 0.879D+00 :DIRP : |BROYD|= 0.580D-03 |PRATT|= 0.270D-03 ANGLE= 24.3 DEGREES :DIRB : |BROYD|= 0.122D-02 |PRATT|= 0.583D-03 ANGLE= 57.6 DEGREES MSEC1 MIXING SCHEME WITH 0.114 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297734 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664477 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059486 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190095 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437076 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550263 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.826 0.000 0.000 48.826 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.752 0.000 0.000 127.752 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.826 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.752 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.826000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.752000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE567:567. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51500E+00 :EFG001: EFG = 1.67706 *10**21 V / m**2 V20 TOT/SRF= 1.45238 -0.07382 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83853 0.00000 0.00000 -0.83853 0.00000 0.00000 0.00000 -0.83853 0.00000 0.00000 -0.83853 0.00000 0.00000 0.00000 1.67706 0.00000 0.00000 1.67706 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.46977 *10**21 V / m**2 V20 TOT/SRF= -0.40683 -0.05027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23488 0.00000 0.00000 0.23488 0.00000 0.00000 0.00000 0.23488 0.00000 0.00000 0.23488 0.00000 0.00000 0.00000 -0.46977 0.00000 0.00000 -0.46977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66626E+00 :EFG003: EFG = 1.22130 *10**21 V / m**2 V20 TOT/SRF= 1.05768 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61065 0.00000 0.00000 -0.61065 0.00000 0.00000 0.00000 -0.61065 0.00000 0.00000 -0.61065 0.00000 0.00000 0.00000 1.22130 0.00000 0.00000 1.22130 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10424E+00 :EFG004: EFG = 1.12814 *10**21 V / m**2 V20 TOT/SRF= 0.97700 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56407 0.00000 0.00000 -0.56407 0.00000 0.00000 0.00000 -0.56407 0.00000 0.00000 -0.56407 0.00000 0.00000 0.00000 1.12814 0.00000 0.00000 1.12814 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.553 0.000 0.000 448.553 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.534 0.000 0.000 919.534 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685793E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685793E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820872E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820872E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747881E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747881E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125452E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125452E-02 :DEN : DENSITY INTEGRALS = -15949.666734 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22518 -0.39660 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61749 0.22518 -0.84267 v5,v5c,v5x -1.21110 -0.39660 -0.81450 :VZERY:v0,v0c,v0x -0.76717 0.00000 -0.76717 v5,v5c,v5x -0.76717 0.00000 -0.76717 :VZERX:v0,v0c,v0x 0.35858 1.00378 -0.64520 v5,v5c,v5x 0.35858 1.00378 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189187 -3.3189187 -3.3138146 -3.3138146 -3.3054165 :EIG00006: -3.3042696 -1.6914457 -1.6740053 -0.7678395 -0.6602247 :EIG00011: -0.5031356 -0.5031356 -0.4784392 -0.4681109 -0.4681109 :EIG00016: -0.3797592 -0.2203530 -0.1126008 0.2689560 0.3083876 :EIG00021: 0.3147092 0.3306580 0.3306580 0.3432939 0.3432939 :EIG00026: 0.3572553 0.4006826 0.4062927 0.4062927 0.4522063 :EIG00031: 0.4522063 0.5167370 0.5501263 0.5806747 0.5848156 :EIG00036: 0.5848156 0.6048681 0.7367447 0.7875957 0.8004813 :EIG00041: 0.8004813 0.8124350 0.8749604 0.8801937 0.8893684 :EIG00046: 0.8893684 0.8988813 0.8988813 0.9006995 0.9023248 :EIG00051: 0.9107146 0.9107146 0.9147380 0.9194973 0.9240695 :EIG00056: 0.9240695 0.9550872 0.9734574 1.0000968 1.0323485 :EIG00061: 1.0557864 1.0891412 1.1239494 1.1239494 1.1247674 :EIG00066: 1.1299815 1.1299815 1.2248760 1.2981040 1.2981040 :EIG00071: 1.3101460 1.3895528 1.4508639 1.4508639 1.4801335 :EIG00076: 1.5033819 1.5182275 1.5730652 1.6778796 1.6778796 :EIG00081: 1.7018867 1.7509389 1.7509389 1.9062750 1.9476655 :EIG00086: 1.9476655 1.9626078 1.9909620 1.9909620 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383737 0.448572 2.00000000 :BAN00029: 29 0.400706 0.452676 2.00000000 :BAN00030: 30 0.424899 0.462566 2.00000000 :BAN00031: 31 0.452206 0.477719 2.00000000 :BAN00032: 32 0.464256 0.522641 2.00000000 :BAN00033: 33 0.491402 0.550126 2.00000000 :BAN00034: 34 0.492756 0.585264 1.99854111 :BAN00035: 35 0.520931 0.585264 1.99722415 :BAN00036: 36 0.530184 0.599103 1.77907185 :BAN00037: 37 0.550557 0.707909 0.12034792 :BAN00038: 38 0.552004 0.738302 0.10481497 :BAN00039: 39 0.627436 0.788601 0.00000000 :BAN00040: 40 0.627861 0.800481 0.00000000 :BAN00041: 41 0.791489 0.876916 0.00000000 :BAN00042: 42 0.812435 0.878086 0.00000000 :BAN00043: 43 0.856657 0.884080 0.00000000 Energy to separate low and high energystates: 0.16490 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08350 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65471 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866725 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3768 6.1077 0.0247 2.0967 4.2801 0.0000 1.2490 1.2965 1.0869 2.4753 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3175 0.4106 6.0172 0.5062 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.674405 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6887 0.0983 0.0102 0.5639 1.1248 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3346 0.0014 -1.4303 0.0004 -1.9305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6709 0.4120 0.0969 0.5000 0.0098 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.383220 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418966 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1815 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3116 0.3253 0.0162 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.300538 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446424 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7156 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3483 0.3605 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.117348 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.391715521 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1994578419 = 26.1173960484 sum_i Sigma_oo(i)*n(i)/2= 81.564895936 *n/2= 81.6013303674 :EORB -0.647063383198 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212917338 Ry :2S 001: 2S -59.140653057 Ry :2PP001: 2P* -50.842582343 Ry :2P 001: 2P -49.925182566 Ry :3S 001: 3S -5.805988367 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.726 0.000 0.000 -399.726 :1S 002: 1S -152.080403225 Ry :2S 002: 2S -11.709605656 Ry :2PP002: 2P* -8.114976007 Ry :2P 002: 2P -8.047660765 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507783673 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.825 0.000 0.000 -791.825 :1S 004: 1S -2844.631864758 Ry :2S 004: 2S -451.616053323 Ry :2PP004: 2P* -425.830355336 Ry :2P 004: 2P -395.465004676 Ry :3S 004: 3S -95.620961772 Ry :3PP004: 3P* -84.754998899 Ry :3P 004: 3P -78.836517844 Ry :3DD004: 3D* -59.814668427 Ry :3D 004: 3D -58.548511137 Ry :4S 004: 4S -18.327110200 Ry :4PP004: 4P* -14.330322065 Ry :4P 004: 4P -13.072585584 Ry :4DD004: 4D* -6.524247051 Ry :4D 004: 4D -6.306144601 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202769 0.000000 14883.118309 14889.321078 :RTO002: 2 12.228813 0.000000 2355.950416 2368.179230 :RTO003: 3 15.205220 0.000000 304.047072 319.252291 :RTO004: 4 321.398648 0.000000 350518.775679 350840.174327 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7209894 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8651993 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064422 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189657 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436197 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297734 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664477 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059486 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190095 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437076 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009221 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004404 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000644 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000942 :DIS : CHARGE DISTANCE ( 0.0009221 for atom 1 spin 1) 0.0003803 :BIG check (qbig,qrms,qtot) 0.307D-03 0.364D-03 0.380D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73578 DISTAN 0.0002507 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002894 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 172 :INFO : Reduction 2.2124 Expected 0.8792 Next 0.3076 All 2.4925 :INFO : Bounds 0.569D-01 0.200D+00 0.325D+00 0.569D-01 :DIRM : MEMORY 8/8 RESCALE 4.004 RED 2.212 PRED 0.879 NEXT 0.308 :INFO : DMIXM and Projections 0.569D-01 0.308D+00 :DIRP : |BROYD|= 0.478D-03 |PRATT|= 0.214D-03 ANGLE= 40.8 DEGREES :DIRB : |BROYD|= 0.175D-02 |PRATT|= 0.722D-03 ANGLE= 47.7 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7299621 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664064 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059375 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189958 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436793 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554621 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.827 0.000 0.000 48.827 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.709 0.000 0.000 127.709 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.827 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.709 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.827000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.709000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE568:568. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51499E+00 :EFG001: EFG = 1.66237 *10**21 V / m**2 V20 TOT/SRF= 1.43965 -0.07391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83119 0.00000 0.00000 -0.83119 0.00000 0.00000 0.00000 -0.83119 0.00000 0.00000 -0.83119 0.00000 0.00000 0.00000 1.66237 0.00000 0.00000 1.66237 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.46955 *10**21 V / m**2 V20 TOT/SRF= -0.40664 -0.05026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23477 0.00000 0.00000 0.23477 0.00000 0.00000 0.00000 0.23477 0.00000 0.00000 0.23477 0.00000 0.00000 0.00000 -0.46955 0.00000 0.00000 -0.46955 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66627E+00 :EFG003: EFG = 1.22156 *10**21 V / m**2 V20 TOT/SRF= 1.05790 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61078 0.00000 0.00000 -0.61078 0.00000 0.00000 0.00000 -0.61078 0.00000 0.00000 -0.61078 0.00000 0.00000 0.00000 1.22156 0.00000 0.00000 1.22156 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10425E+00 :EFG004: EFG = 1.12591 *10**21 V / m**2 V20 TOT/SRF= 0.97507 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56296 0.00000 0.00000 -0.56296 0.00000 0.00000 0.00000 -0.56296 0.00000 0.00000 -0.56296 0.00000 0.00000 0.00000 1.12591 0.00000 0.00000 1.12591 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.687 0.000 0.000 448.687 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.383 0.000 0.000 919.383 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685259E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685259E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819235E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819235E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747960E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747960E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125458E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125458E-02 :DEN : DENSITY INTEGRALS = -15949.666612 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22518 -0.39666 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61749 0.22518 -0.84267 v5,v5c,v5x -1.21116 -0.39666 -0.81449 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64520 v5,v5c,v5x 0.35859 1.00379 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189635 -3.3189635 -3.3138595 -3.3138595 -3.3053897 :EIG00006: -3.3042428 -1.6914401 -1.6739999 -0.7678311 -0.6602149 :EIG00011: -0.5031288 -0.5031288 -0.4784331 -0.4681044 -0.4681044 :EIG00016: -0.3797528 -0.2203571 -0.1126031 0.2689529 0.3083908 :EIG00021: 0.3147190 0.3306664 0.3306664 0.3432943 0.3432943 :EIG00026: 0.3572481 0.4006419 0.4062907 0.4062907 0.4522155 :EIG00031: 0.4522155 0.5167488 0.5500763 0.5806850 0.5848126 :EIG00036: 0.5848126 0.6048191 0.7367488 0.7876045 0.8004836 :EIG00041: 0.8004836 0.8124438 0.8749324 0.8801996 0.8893739 :EIG00046: 0.8893739 0.8988861 0.8988861 0.9007049 0.9023302 :EIG00051: 0.9107191 0.9107191 0.9147418 0.9195029 0.9240748 :EIG00056: 0.9240748 0.9550949 0.9734625 1.0001043 1.0323575 :EIG00061: 1.0557946 1.0891461 1.1239509 1.1239509 1.1247760 :EIG00066: 1.1299857 1.1299857 1.2248836 1.2981090 1.2981090 :EIG00071: 1.3101558 1.3895537 1.4508649 1.4508649 1.4801261 :EIG00076: 1.5033855 1.5182302 1.5730750 1.6778819 1.6778819 :EIG00081: 1.7018849 1.7509456 1.7509456 1.9062795 1.9476712 :EIG00086: 1.9476712 1.9626150 1.9909664 1.9909664 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383741 0.448569 2.00000000 :BAN00029: 29 0.400666 0.452680 2.00000000 :BAN00030: 30 0.424906 0.462561 2.00000000 :BAN00031: 31 0.452215 0.477695 2.00000000 :BAN00032: 32 0.464252 0.522653 2.00000000 :BAN00033: 33 0.491400 0.550076 2.00000000 :BAN00034: 34 0.492741 0.585262 1.99855329 :BAN00035: 35 0.520912 0.585262 1.99724992 :BAN00036: 36 0.530180 0.599112 1.77888288 :BAN00037: 37 0.550534 0.707905 0.12042478 :BAN00038: 38 0.551985 0.738303 0.10489007 :BAN00039: 39 0.627409 0.788605 0.00000000 :BAN00040: 40 0.627835 0.800484 0.00000000 :BAN00041: 41 0.791492 0.876922 0.00000000 :BAN00042: 42 0.812444 0.878091 0.00000000 :BAN00043: 43 0.856664 0.884085 0.00000000 Energy to separate low and high energystates: 0.16489 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08351 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65471 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866839 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3768 6.1078 0.0247 2.0967 4.2801 0.0000 1.2488 1.2967 1.0871 2.4752 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3175 0.4106 6.0173 0.5062 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.692839 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907341 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6887 0.0983 0.0102 0.5639 1.1248 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3346 0.0014 -1.4303 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4132 1.6709 0.4120 0.0969 0.5000 0.0098 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.382613 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418958 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1815 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0162 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.300610 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446422 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3484 0.3605 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.117964 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.391939125 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1994578419 = 26.1173960484 sum_i Sigma_oo(i)*n(i)/2= 81.564895936 *n/2= 81.6013303674 :EORB -0.647063383198 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212946200 Ry :2S 001: 2S -59.140678411 Ry :2PP001: 2P* -50.842608122 Ry :2P 001: 2P -49.925208311 Ry :3S 001: 3S -5.806009847 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.809 0.000 0.000 -399.809 :1S 002: 1S -152.080402669 Ry :2S 002: 2S -11.709605344 Ry :2PP002: 2P* -8.114975676 Ry :2P 002: 2P -8.047660435 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507768807 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.729 0.000 0.000 -791.729 :1S 004: 1S -2844.631854047 Ry :2S 004: 2S -451.616044130 Ry :2PP004: 2P* -425.830345881 Ry :2P 004: 2P -395.464995319 Ry :3S 004: 3S -95.620954597 Ry :3PP004: 3P* -84.754991616 Ry :3P 004: 3P -78.836510675 Ry :3DD004: 3D* -59.814660987 Ry :3D 004: 3D -58.548503736 Ry :4S 004: 4S -18.327105348 Ry :4PP004: 4P* -14.330317244 Ry :4P 004: 4P -13.072580830 Ry :4DD004: 4D* -6.524242378 Ry :4D 004: 4D -6.306139946 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202748 0.000000 14883.118732 14889.321480 :RTO002: 2 12.228800 0.000000 2355.950376 2368.179176 :RTO003: 3 15.205215 0.000000 304.047062 319.252277 :RTO004: 4 321.398823 0.000000 350518.775299 350840.174122 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7208440 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8653135 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064103 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189578 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436180 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7299621 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664064 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059375 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189958 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436793 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008277 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004225 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000494 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000638 :DIS : CHARGE DISTANCE ( 0.0008277 for atom 1 spin 1) 0.0003408 :BIG check (qbig,qrms,qtot) 0.276D-03 0.330D-03 0.341D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73599 DISTAN 0.0002183 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002439 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 173 :INFO : Reduction 0.8568 Expected 0.3076 Next 0.3462 All 0.8451 :INFO : Bounds 0.673D-01 0.200D+00 0.289D+00 0.673D-01 :DIRM : MEMORY 8/8 RESCALE 3.904 RED 0.857 PRED 0.308 NEXT 0.346 :INFO : DMIXM and Projections 0.673D-01 0.346D+00 :DIRP : |BROYD|= 0.371D-03 |PRATT|= 0.215D-03 ANGLE= 131.4 DEGREES :DIRB : |BROYD|= 0.187D-02 |PRATT|= 0.721D-03 ANGLE= 131.7 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7300945 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664131 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058908 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189942 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436547 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554642 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.878 0.000 0.000 48.878 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.654 0.000 0.000 127.654 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.878 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.654 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.878000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.654000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE569:569. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51504E+00 :EFG001: EFG = 1.67768 *10**21 V / m**2 V20 TOT/SRF= 1.45292 -0.07380 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83884 0.00000 0.00000 -0.83884 0.00000 0.00000 0.00000 -0.83884 0.00000 0.00000 -0.83884 0.00000 0.00000 0.00000 1.67768 0.00000 0.00000 1.67768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46963 *10**21 V / m**2 V20 TOT/SRF= -0.40671 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23481 0.00000 0.00000 0.23481 0.00000 0.00000 0.00000 0.23481 0.00000 0.00000 0.23481 0.00000 0.00000 0.00000 -0.46963 0.00000 0.00000 -0.46963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66625E+00 :EFG003: EFG = 1.22136 *10**21 V / m**2 V20 TOT/SRF= 1.05773 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61068 0.00000 0.00000 -0.61068 0.00000 0.00000 0.00000 -0.61068 0.00000 0.00000 -0.61068 0.00000 0.00000 0.00000 1.22136 0.00000 0.00000 1.22136 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.12640 *10**21 V / m**2 V20 TOT/SRF= 0.97549 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56320 0.00000 0.00000 -0.56320 0.00000 0.00000 0.00000 -0.56320 0.00000 0.00000 -0.56320 0.00000 0.00000 0.00000 1.12640 0.00000 0.00000 1.12640 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.978 0.000 0.000 447.978 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.331 0.000 0.000 919.331 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685583E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685583E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820799E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820799E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747896E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747896E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125396E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125396E-02 :DEN : DENSITY INTEGRALS = -15949.661394 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22515 -0.39657 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61752 0.22515 -0.84267 v5,v5c,v5x -1.21108 -0.39657 -0.81450 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00381 -0.64521 v5,v5c,v5x 0.35860 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189140 -3.3189140 -3.3138100 -3.3138100 -3.3054160 :EIG00006: -3.3042692 -1.6914662 -1.6740260 -0.7678536 -0.6602388 :EIG00011: -0.5031537 -0.5031537 -0.4784533 -0.4681293 -0.4681293 :EIG00016: -0.3797698 -0.2203360 -0.1125888 0.2689562 0.3083952 :EIG00021: 0.3146962 0.3306478 0.3306478 0.3433073 0.3433073 :EIG00026: 0.3572591 0.4007003 0.4063073 0.4063073 0.4521936 :EIG00031: 0.4521936 0.5167460 0.5501382 0.5806772 0.5848278 :EIG00036: 0.5848278 0.6048777 0.7367437 0.7875920 0.8004844 :EIG00041: 0.8004844 0.8124245 0.8749735 0.8801651 0.8893398 :EIG00046: 0.8893398 0.8988560 0.8988560 0.9006721 0.9023030 :EIG00051: 0.9106870 0.9106870 0.9147440 0.9194702 0.9240397 :EIG00056: 0.9240397 0.9550739 0.9734386 1.0000845 1.0323368 :EIG00061: 1.0557715 1.0891451 1.1239520 1.1239520 1.1247599 :EIG00066: 1.1299805 1.1299805 1.2248776 1.2981007 1.2981007 :EIG00071: 1.3101438 1.3895582 1.4508665 1.4508665 1.4801465 :EIG00076: 1.5033969 1.5182326 1.5730635 1.6778888 1.6778888 :EIG00081: 1.7019060 1.7509343 1.7509343 1.9062796 1.9476658 :EIG00086: 1.9476658 1.9626176 1.9909705 1.9909705 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383732 0.448587 2.00000000 :BAN00029: 29 0.400724 0.452670 2.00000000 :BAN00030: 30 0.424891 0.462575 2.00000000 :BAN00031: 31 0.452194 0.477733 2.00000000 :BAN00032: 32 0.464267 0.522650 2.00000000 :BAN00033: 33 0.491405 0.550138 2.00000000 :BAN00034: 34 0.492767 0.585277 1.99852940 :BAN00035: 35 0.520942 0.585277 1.99719592 :BAN00036: 36 0.530190 0.599104 1.77915262 :BAN00037: 37 0.550568 0.707912 0.12032595 :BAN00038: 38 0.552014 0.738302 0.10479762 :BAN00039: 39 0.627445 0.788601 0.00000000 :BAN00040: 40 0.627870 0.800484 0.00000000 :BAN00041: 41 0.791490 0.876889 0.00000000 :BAN00042: 42 0.812424 0.878063 0.00000000 :BAN00043: 43 0.856641 0.884057 0.00000000 Energy to separate low and high energystates: 0.16492 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08351 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65472 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866715 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3768 6.1077 0.0247 2.0967 4.2801 0.0000 1.2490 1.2965 1.0869 2.4752 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3175 0.4106 6.0173 0.5062 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.673527 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907391 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6887 0.0983 0.0102 0.5639 1.1248 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3347 0.0014 -1.4303 0.0004 -1.9305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6709 0.4120 0.0969 0.5000 0.0098 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.383695 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418975 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0162 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.300402 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446456 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3483 0.3605 0.3463 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.116457 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.391803596 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1994578419 = 26.1173960484 sum_i Sigma_oo(i)*n(i)/2= 81.564895936 *n/2= 81.6013303674 :EORB -0.647063383198 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212950379 Ry :2S 001: 2S -59.140678897 Ry :2PP001: 2P* -50.842609487 Ry :2P 001: 2P -49.925209591 Ry :3S 001: 3S -5.805987045 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.261 0.000 0.000 -399.261 :1S 002: 1S -152.080459457 Ry :2S 002: 2S -11.709632402 Ry :2PP002: 2P* -8.115005163 Ry :2P 002: 2P -8.047689801 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507795607 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.628 0.000 0.000 -791.628 :1S 004: 1S -2844.631916081 Ry :2S 004: 2S -451.616102978 Ry :2PP004: 2P* -425.830405404 Ry :2P 004: 2P -395.465054602 Ry :3S 004: 3S -95.621007347 Ry :3PP004: 3P* -84.755044681 Ry :3P 004: 3P -78.836563388 Ry :3DD004: 3D* -59.814714578 Ry :3D 004: 3D -58.548557209 Ry :4S 004: 4S -18.327148522 Ry :4PP004: 4P* -14.330359960 Ry :4P 004: 4P -13.072622919 Ry :4DD004: 4D* -6.524283141 Ry :4D 004: 4D -6.306180492 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202606 0.000000 14883.119202 14889.321808 :RTO002: 2 12.228927 0.000000 2355.950614 2368.179541 :RTO003: 3 15.205229 0.000000 304.047065 319.252295 :RTO004: 4 321.399767 0.000000 350518.776576 350840.176343 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7208912 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8651888 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064606 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189751 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436516 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7300945 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664131 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058908 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189942 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436547 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009350 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005062 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000508 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000681 :DIS : CHARGE DISTANCE ( 0.0009350 for atom 1 spin 1) 0.0003900 :BIG check (qbig,qrms,qtot) 0.312D-03 0.377D-03 0.390D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73605 DISTAN 0.0002549 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002966 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 174 :INFO : Reduction 1.1922 Expected 0.3462 Next 0.2863 All 1.2121 :INFO : Bounds 0.555D-01 0.200D+00 0.349D+00 0.555D-01 :DIRM : MEMORY 8/8 RESCALE 3.821 RED 1.192 PRED 0.346 NEXT 0.286 :INFO : DMIXM and Projections 0.555D-01 0.286D+00 :DIRP : |BROYD|= 0.121D-03 |PRATT|= 0.203D-03 ANGLE= 148.3 DEGREES :DIRB : |BROYD|= 0.565D-03 |PRATT|= 0.720D-03 ANGLE= 145.2 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301001 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664257 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058744 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189971 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436528 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554631 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.717 0.000 0.000 48.717 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.703 0.000 0.000 127.703 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.717 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.703 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.717000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.703000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE570:570. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51506E+00 :EFG001: EFG = 1.68148 *10**21 V / m**2 V20 TOT/SRF= 1.45621 -0.07377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84074 0.00000 0.00000 -0.84074 0.00000 0.00000 0.00000 -0.84074 0.00000 0.00000 -0.84074 0.00000 0.00000 0.00000 1.68148 0.00000 0.00000 1.68148 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46964 *10**21 V / m**2 V20 TOT/SRF= -0.40672 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23482 0.00000 0.00000 0.23482 0.00000 0.00000 0.00000 0.23482 0.00000 0.00000 0.23482 0.00000 0.00000 0.00000 -0.46964 0.00000 0.00000 -0.46964 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66624E+00 :EFG003: EFG = 1.22125 *10**21 V / m**2 V20 TOT/SRF= 1.05763 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61062 0.00000 0.00000 -0.61062 0.00000 0.00000 0.00000 -0.61062 0.00000 0.00000 -0.61062 0.00000 0.00000 0.00000 1.22125 0.00000 0.00000 1.22125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.12634 *10**21 V / m**2 V20 TOT/SRF= 0.97544 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56317 0.00000 0.00000 -0.56317 0.00000 0.00000 0.00000 -0.56317 0.00000 0.00000 -0.56317 0.00000 0.00000 0.00000 1.12634 0.00000 0.00000 1.12634 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.758 0.000 0.000 447.758 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.290 0.000 0.000 919.290 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685587E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685587E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821282E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821282E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747876E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747876E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125390E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125390E-02 :DEN : DENSITY INTEGRALS = -15949.660667 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22515 -0.39655 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61752 0.22515 -0.84267 v5,v5c,v5x -1.21105 -0.39655 -0.81450 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00381 -0.64521 v5,v5c,v5x 0.35860 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3188941 -3.3188941 -3.3137902 -3.3137902 -3.3054146 :EIG00006: -3.3042678 -1.6914729 -1.6740327 -0.7678590 -0.6602440 :EIG00011: -0.5031604 -0.5031604 -0.4784587 -0.4681360 -0.4681360 :EIG00016: -0.3797739 -0.2203299 -0.1125855 0.2689578 0.3083971 :EIG00021: 0.3146905 0.3306434 0.3306434 0.3433140 0.3433140 :EIG00026: 0.3572635 0.4007210 0.4063138 0.4063138 0.4521891 :EIG00031: 0.4521891 0.5167509 0.5501606 0.5806784 0.5848371 :EIG00036: 0.5848371 0.6048993 0.7367419 0.7875896 0.8004867 :EIG00041: 0.8004867 0.8124195 0.8749875 0.8801574 0.8893321 :EIG00046: 0.8893321 0.8988492 0.8988492 0.9006646 0.9022965 :EIG00051: 0.9106800 0.9106800 0.9147449 0.9194626 0.9240320 :EIG00056: 0.9240320 0.9550674 0.9734344 1.0000788 1.0323326 :EIG00061: 1.0557648 1.0891461 1.1239522 1.1239522 1.1247549 :EIG00066: 1.1299794 1.1299794 1.2248759 1.2980984 1.2980984 :EIG00071: 1.3101414 1.3895591 1.4508665 1.4508665 1.4801531 :EIG00076: 1.5033997 1.5182324 1.5730592 1.6778916 1.6778916 :EIG00081: 1.7019126 1.7509310 1.7509310 1.9062798 1.9476637 :EIG00086: 1.9476637 1.9626185 1.9909719 1.9909719 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383731 0.448595 2.00000000 :BAN00029: 29 0.400745 0.452669 2.00000000 :BAN00030: 30 0.424889 0.462584 2.00000000 :BAN00031: 31 0.452189 0.477748 2.00000000 :BAN00032: 32 0.464276 0.522655 2.00000000 :BAN00033: 33 0.491409 0.550161 2.00000000 :BAN00034: 34 0.492780 0.585286 1.99852013 :BAN00035: 35 0.520956 0.585286 1.99717475 :BAN00036: 36 0.530197 0.599104 1.77922659 :BAN00037: 37 0.550580 0.707916 0.12030154 :BAN00038: 38 0.552026 0.738302 0.10477699 :BAN00039: 39 0.627460 0.788602 0.00000000 :BAN00040: 40 0.627885 0.800487 0.00000000 :BAN00041: 41 0.791492 0.876881 0.00000000 :BAN00042: 42 0.812420 0.878057 0.00000000 :BAN00043: 43 0.856636 0.884051 0.00000000 Energy to separate low and high energystates: 0.16493 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08351 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65472 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866629 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3768 6.1076 0.0247 2.0967 4.2801 0.0000 1.2491 1.2965 1.0869 2.4752 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3175 0.4106 6.0172 0.5062 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.669132 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907424 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6888 0.0983 0.0102 0.5639 1.1248 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3347 0.0014 -1.4303 0.0004 -1.9305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6710 0.4120 0.0969 0.5000 0.0098 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.384111 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418976 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0162 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.300370 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446469 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3483 0.3606 0.3463 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.115911 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.391580819 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1994578419 = 26.1173960484 sum_i Sigma_oo(i)*n(i)/2= 81.564895936 *n/2= 81.6013303674 :EORB -0.647063383198 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212944632 Ry :2S 001: 2S -59.140671868 Ry :2PP001: 2P* -50.842602732 Ry :2P 001: 2P -49.925202811 Ry :3S 001: 3S -5.805973654 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.099 0.000 0.000 -399.099 :1S 002: 1S -152.080478151 Ry :2S 002: 2S -11.709643016 Ry :2PP002: 2P* -8.115016439 Ry :2P 002: 2P -8.047701043 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507798799 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.584 0.000 0.000 -791.584 :1S 004: 1S -2844.631927048 Ry :2S 004: 2S -451.616113439 Ry :2PP004: 2P* -425.830415971 Ry :2P 004: 2P -395.465065132 Ry :3S 004: 3S -95.621016916 Ry :3PP004: 3P* -84.755054295 Ry :3P 004: 3P -78.836572955 Ry :3DD004: 3D* -59.814724265 Ry :3D 004: 3D -58.548566879 Ry :4S 004: 4S -18.327156980 Ry :4PP004: 4P* -14.330368370 Ry :4P 004: 4P -13.072631262 Ry :4DD004: 4D* -6.524291346 Ry :4D 004: 4D -6.306188674 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202543 0.000000 14883.119341 14889.321884 :RTO002: 2 12.228980 0.000000 2355.950679 2368.179660 :RTO003: 3 15.205222 0.000000 304.047064 319.252286 :RTO004: 4 321.399936 0.000000 350518.776736 350840.176672 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7209705 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8651028 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064928 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189761 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436647 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301001 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664257 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058744 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189971 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436528 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005491 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000492 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000697 :DIS : CHARGE DISTANCE ( 0.0010000 for atom 1 spin 1) 0.0004170 :BIG check (qbig,qrms,qtot) 0.333D-03 0.404D-03 0.417D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73606 DISTAN 0.0002700 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0003180 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 175 :INFO : Reduction 1.0656 Expected 0.2863 Next 0.2119 All 1.0710 :INFO : Bounds 0.518D-01 0.200D+00 0.472D+00 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 3.745 RED 1.066 PRED 0.286 NEXT 0.212 :INFO : DMIXM and Projections 0.518D-01 0.212D+00 :DIRP : |BROYD|= 0.675D-03 |PRATT|= 0.197D-03 ANGLE= 39.7 DEGREES :DIRB : |BROYD|= 0.313D-02 |PRATT|= 0.718D-03 ANGLE= 37.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7299306 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663763 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059870 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189893 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436821 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554618 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.659 0.000 0.000 48.659 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.706 0.000 0.000 127.706 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.659 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.706 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.659000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.706000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE571:571. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51495E+00 :EFG001: EFG = 1.66180 *10**21 V / m**2 V20 TOT/SRF= 1.43916 -0.07393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83090 0.00000 0.00000 -0.83090 0.00000 0.00000 0.00000 -0.83090 0.00000 0.00000 -0.83090 0.00000 0.00000 0.00000 1.66180 0.00000 0.00000 1.66180 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.46966 *10**21 V / m**2 V20 TOT/SRF= -0.40674 -0.05029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23483 0.00000 0.00000 0.23483 0.00000 0.00000 0.00000 0.23483 0.00000 0.00000 0.23483 0.00000 0.00000 0.00000 -0.46966 0.00000 0.00000 -0.46966 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66628E+00 :EFG003: EFG = 1.22182 *10**21 V / m**2 V20 TOT/SRF= 1.05813 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61091 0.00000 0.00000 -0.61091 0.00000 0.00000 0.00000 -0.61091 0.00000 0.00000 -0.61091 0.00000 0.00000 0.00000 1.22182 0.00000 0.00000 1.22182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10426E+00 :EFG004: EFG = 1.12769 *10**21 V / m**2 V20 TOT/SRF= 0.97661 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56385 0.00000 0.00000 -0.56385 0.00000 0.00000 0.00000 -0.56385 0.00000 0.00000 -0.56385 0.00000 0.00000 0.00000 1.12769 0.00000 0.00000 1.12769 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.131 0.000 0.000 449.131 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.567 0.000 0.000 919.567 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685774E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685774E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818845E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818845E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747978E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747978E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125442E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125442E-02 :DEN : DENSITY INTEGRALS = -15949.666937 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22519 -0.39670 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61748 0.22519 -0.84267 v5,v5c,v5x -1.21119 -0.39670 -0.81450 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64520 v5,v5c,v5x 0.35859 1.00379 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189887 -3.3189887 -3.3138847 -3.3138847 -3.3054142 :EIG00006: -3.3042673 -1.6914317 -1.6739915 -0.7678258 -0.6602113 :EIG00011: -0.5031197 -0.5031197 -0.4784262 -0.4680952 -0.4680952 :EIG00016: -0.3797490 -0.2203673 -0.1126059 0.2689511 0.3083866 :EIG00021: 0.3147248 0.3306702 0.3306702 0.3432771 0.3432771 :EIG00026: 0.3572411 0.4006135 0.4062767 0.4062767 0.4522180 :EIG00031: 0.4522180 0.5167272 0.5500483 0.5806752 0.5847892 :EIG00036: 0.5847892 0.6047927 0.7367525 0.7876041 0.8004771 :EIG00041: 0.8004771 0.8124483 0.8749146 0.8802069 0.8893813 :EIG00046: 0.8893813 0.8988925 0.8988925 0.9007125 0.9023375 :EIG00051: 0.9107253 0.9107253 0.9147379 0.9195107 0.9240814 :EIG00056: 0.9240814 0.9551053 0.9734627 1.0001126 1.0323580 :EIG00061: 1.0558045 1.0891397 1.1239507 1.1239507 1.1247843 :EIG00066: 1.1299846 1.1299846 1.2248850 1.2981121 1.2981121 :EIG00071: 1.3101549 1.3895526 1.4508656 1.4508656 1.4801163 :EIG00076: 1.5033792 1.5182326 1.5730815 1.6778743 1.6778743 :EIG00081: 1.7018717 1.7509501 1.7509501 1.9062776 1.9476751 :EIG00086: 1.9476751 1.9626098 1.9909616 1.9909616 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383738 0.448550 2.00000000 :BAN00029: 29 0.400637 0.452680 2.00000000 :BAN00030: 30 0.424905 0.462540 2.00000000 :BAN00031: 31 0.452218 0.477669 2.00000000 :BAN00032: 32 0.464230 0.522630 2.00000000 :BAN00033: 33 0.491391 0.550048 2.00000000 :BAN00034: 34 0.492716 0.585239 1.99857085 :BAN00035: 35 0.520886 0.585239 1.99729114 :BAN00036: 36 0.530162 0.599106 1.77880942 :BAN00037: 37 0.550519 0.707899 0.12043667 :BAN00038: 38 0.551968 0.738305 0.10489192 :BAN00039: 39 0.627385 0.788601 0.00000000 :BAN00040: 40 0.627811 0.800477 0.00000000 :BAN00041: 41 0.791487 0.876929 0.00000000 :BAN00042: 42 0.812448 0.878098 0.00000000 :BAN00043: 43 0.856668 0.884090 0.00000000 Energy to separate low and high energystates: 0.16487 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08350 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65469 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867030 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3768 6.1080 0.0247 2.0967 4.2801 0.0000 1.2489 1.2967 1.0871 2.4753 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3175 0.4106 6.0175 0.5061 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.691907 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907259 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6886 0.0983 0.0102 0.5638 1.1248 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3345 0.0014 -1.4303 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4132 1.6708 0.4120 0.0969 0.5000 0.0098 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.381799 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418966 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1815 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3116 0.3253 0.0162 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.300585 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446396 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3483 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.119079 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.392497752 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1994578419 = 26.1173960484 sum_i Sigma_oo(i)*n(i)/2= 81.564895936 *n/2= 81.6013303674 :EORB -0.647063383198 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212943178 Ry :2S 001: 2S -59.140680947 Ry :2PP001: 2P* -50.842609624 Ry :2P 001: 2P -49.925209909 Ry :3S 001: 3S -5.806033811 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.120 0.000 0.000 -400.120 :1S 002: 1S -152.080355275 Ry :2S 002: 2S -11.709574223 Ry :2PP002: 2P* -8.114943217 Ry :2P 002: 2P -8.047628047 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507775632 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.870 0.000 0.000 -791.870 :1S 004: 1S -2844.631853231 Ry :2S 004: 2S -451.616042832 Ry :2PP004: 2P* -425.830344661 Ry :2P 004: 2P -395.464994069 Ry :3S 004: 3S -95.620952417 Ry :3PP004: 3P* -84.754989491 Ry :3P 004: 3P -78.836508477 Ry :3DD004: 3D* -59.814658946 Ry :3D 004: 3D -58.548501673 Ry :4S 004: 4S -18.327100654 Ry :4PP004: 4P* -14.330312432 Ry :4P 004: 4P -13.072575856 Ry :4DD004: 4D* -6.524237070 Ry :4D 004: 4D -6.306134583 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202942 0.000000 14883.118098 14889.321040 :RTO002: 2 12.228649 0.000000 2355.950260 2368.178909 :RTO003: 3 15.205250 0.000000 304.047072 319.252322 :RTO004: 4 321.398724 0.000000 350518.775602 350840.174326 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7206620 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8655040 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9063285 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189660 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435922 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7299306 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663763 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059870 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189893 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436821 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006762 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003063 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000605 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000911 :DIS : CHARGE DISTANCE ( 0.0006762 for atom 1 spin 1) 0.0002835 :BIG check (qbig,qrms,qtot) 0.225D-03 0.265D-03 0.284D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73587 DISTAN 0.0001931 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002092 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 176 :INFO : Reduction 0.6872 Expected 0.2119 Next 0.2585 All 0.6623 :INFO : Bounds 0.783D-01 0.200D+00 0.387D+00 0.783D-01 :DIRM : MEMORY 8/8 RESCALE 3.656 RED 0.687 PRED 0.212 NEXT 0.258 :INFO : DMIXM and Projections 0.783D-01 0.258D+00 :DIRP : |BROYD|= 0.571D-03 |PRATT|= 0.207D-03 ANGLE= 17.0 DEGREES :DIRB : |BROYD|= 0.228D-02 |PRATT|= 0.717D-03 ANGLE= 32.0 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301324 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662947 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060289 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189692 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436411 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554679 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.011 0.000 0.000 49.011 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.697 0.000 0.000 127.697 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.011 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.697 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.011000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.697000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE572:572. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51491E+00 :EFG001: EFG = 1.64670 *10**21 V / m**2 V20 TOT/SRF= 1.42608 -0.07403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82335 0.00000 0.00000 -0.82335 0.00000 0.00000 0.00000 -0.82335 0.00000 0.00000 -0.82335 0.00000 0.00000 0.00000 1.64670 0.00000 0.00000 1.64670 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.46956 *10**21 V / m**2 V20 TOT/SRF= -0.40665 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23478 0.00000 0.00000 0.23478 0.00000 0.00000 0.00000 0.23478 0.00000 0.00000 0.23478 0.00000 0.00000 0.00000 -0.46956 0.00000 0.00000 -0.46956 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66630E+00 :EFG003: EFG = 1.22244 *10**21 V / m**2 V20 TOT/SRF= 1.05866 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61122 0.00000 0.00000 -0.61122 0.00000 0.00000 0.00000 -0.61122 0.00000 0.00000 -0.61122 0.00000 0.00000 0.00000 1.22244 0.00000 0.00000 1.22244 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10428E+00 :EFG004: EFG = 1.12796 *10**21 V / m**2 V20 TOT/SRF= 0.97685 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56398 0.00000 0.00000 -0.56398 0.00000 0.00000 0.00000 -0.56398 0.00000 0.00000 -0.56398 0.00000 0.00000 0.00000 1.12796 0.00000 0.00000 1.12796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.631 0.000 0.000 449.631 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.423 0.000 0.000 919.423 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686127E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686127E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816811E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816811E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748096E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748096E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125411E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125411E-02 :DEN : DENSITY INTEGRALS = -15949.667362 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22520 -0.39679 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61748 0.22520 -0.84267 v5,v5c,v5x -1.21128 -0.39679 -0.81449 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00380 -0.64520 v5,v5c,v5x 0.35860 1.00380 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190384 -3.3190384 -3.3139343 -3.3139343 -3.3053958 :EIG00006: -3.3042488 -1.6914229 -1.6739830 -0.7678115 -0.6601953 :EIG00011: -0.5031078 -0.5031078 -0.4784168 -0.4680838 -0.4680838 :EIG00016: -0.3797400 -0.2203774 -0.1126061 0.2689509 0.3083919 :EIG00021: 0.3147419 0.3306839 0.3306839 0.3432688 0.3432688 :EIG00026: 0.3572328 0.4005595 0.4062673 0.4062673 0.4522324 :EIG00031: 0.4522324 0.5167293 0.5499883 0.5806853 0.5847749 :EIG00036: 0.5847749 0.6047363 0.7367627 0.7876141 0.8004814 :EIG00041: 0.8004814 0.8124588 0.8748809 0.8802127 0.8893866 :EIG00046: 0.8893866 0.8988966 0.8988966 0.9007178 0.9023447 :EIG00051: 0.9107283 0.9107283 0.9147393 0.9195176 0.9240855 :EIG00056: 0.9240855 0.9551212 0.9734632 1.0001268 1.0323646 :EIG00061: 1.0558197 1.0891398 1.1239535 1.1239535 1.1248025 :EIG00066: 1.1299877 1.1299877 1.2248972 1.2981217 1.2981217 :EIG00071: 1.3101644 1.3895549 1.4508690 1.4508690 1.4801057 :EIG00076: 1.5033791 1.5182419 1.5730987 1.6778720 1.6778720 :EIG00081: 1.7018610 1.7509631 1.7509631 1.9062825 1.9476872 :EIG00086: 1.9476872 1.9626142 1.9909629 1.9909629 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383744 0.448536 2.00000000 :BAN00029: 29 0.400583 0.452692 2.00000000 :BAN00030: 30 0.424916 0.462526 2.00000000 :BAN00031: 31 0.452232 0.477632 2.00000000 :BAN00032: 32 0.464216 0.522632 2.00000000 :BAN00033: 33 0.491390 0.549988 2.00000000 :BAN00034: 34 0.492690 0.585224 1.99859701 :BAN00035: 35 0.520857 0.585224 1.99735014 :BAN00036: 36 0.530153 0.599117 1.77855615 :BAN00037: 37 0.550491 0.707897 0.12052550 :BAN00038: 38 0.551943 0.738312 0.10497120 :BAN00039: 39 0.627351 0.788607 0.00000000 :BAN00040: 40 0.627777 0.800481 0.00000000 :BAN00041: 41 0.791492 0.876935 0.00000000 :BAN00042: 42 0.812459 0.878104 0.00000000 :BAN00043: 43 0.856674 0.884096 0.00000000 Energy to separate low and high energystates: 0.16485 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08350 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65468 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867243 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3768 6.1082 0.0247 2.0967 4.2801 0.0000 1.2487 1.2969 1.0873 2.4754 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2715 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3175 0.4106 6.0177 0.5061 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.708858 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907165 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6885 0.0983 0.0102 0.5638 1.1247 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3345 0.0014 -1.4302 0.0004 -1.9303 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4131 1.6707 0.4120 0.0969 0.4999 0.0098 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.380451 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418957 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0162 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.300606 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446392 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3483 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.120663 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.392819234 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1994578419 = 26.1173960484 sum_i Sigma_oo(i)*n(i)/2= 81.564895936 *n/2= 81.6013303674 :EORB -0.647063383198 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212933643 Ry :2S 001: 2S -59.140673991 Ry :2PP001: 2P* -50.842601730 Ry :2P 001: 2P -49.925202110 Ry :3S 001: 3S -5.806059238 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.430 0.000 0.000 -400.430 :1S 002: 1S -152.080307258 Ry :2S 002: 2S -11.709538504 Ry :2PP002: 2P* -8.114906479 Ry :2P 002: 2P -8.047591368 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507758643 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.744 0.000 0.000 -791.744 :1S 004: 1S -2844.631855395 Ry :2S 004: 2S -451.616045776 Ry :2PP004: 2P* -425.830347481 Ry :2P 004: 2P -395.464996935 Ry :3S 004: 3S -95.620955851 Ry :3PP004: 3P* -84.754992907 Ry :3P 004: 3P -78.836511888 Ry :3DD004: 3D* -59.814662350 Ry :3D 004: 3D -58.548505079 Ry :4S 004: 4S -18.327102022 Ry :4PP004: 4P* -14.330313582 Ry :4P 004: 4P -13.072576748 Ry :4DD004: 4D* -6.524237320 Ry :4D 004: 4D -6.306134736 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203124 0.000000 14883.117648 14889.320772 :RTO002: 2 12.228474 0.000000 2355.950126 2368.178600 :RTO003: 3 15.205260 0.000000 304.047064 319.252324 :RTO004: 4 321.399268 0.000000 350518.775739 350840.175007 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7204494 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657174 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062339 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189572 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435883 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301324 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662947 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060289 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189692 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436411 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004561 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001859 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000484 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000695 :DIS : CHARGE DISTANCE ( 0.0004561 for atom 1 spin 1) 0.0001900 :BIG check (qbig,qrms,qtot) 0.152D-03 0.177D-03 0.190D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73603 DISTAN 0.0001330 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0001367 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 177 :INFO : Reduction 0.6711 Expected 0.2585 Next 0.2005 All 0.6560 :INFO : Bounds 0.119D+00 0.200D+00 0.499D+00 0.119D+00 :DIRM : MEMORY 8/8 RESCALE 3.561 RED 0.671 PRED 0.258 NEXT 0.201 :INFO : DMIXM and Projections 0.119D+00 0.201D+00 :DIRP : |BROYD|= 0.130D-02 |PRATT|= 0.212D-03 ANGLE= 15.5 DEGREES :DIRB : |BROYD|= 0.489D-02 |PRATT|= 0.716D-03 ANGLE= 31.2 DEGREES MSEC1 MIXING SCHEME WITH 0.119 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7306966 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660974 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060955 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189225 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435363 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554722 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.201 0.000 0.000 49.201 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.679 0.000 0.000 127.679 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.201 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.679 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.201000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.679000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE573:573. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51484E+00 :EFG001: EFG = 1.61406 *10**21 V / m**2 V20 TOT/SRF= 1.39782 -0.07423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80703 0.00000 0.00000 -0.80703 0.00000 0.00000 0.00000 -0.80703 0.00000 0.00000 -0.80703 0.00000 0.00000 0.00000 1.61406 0.00000 0.00000 1.61406 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46928 *10**21 V / m**2 V20 TOT/SRF= -0.40641 -0.05036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23464 0.00000 0.00000 0.23464 0.00000 0.00000 0.00000 0.23464 0.00000 0.00000 0.23464 0.00000 0.00000 0.00000 -0.46928 0.00000 0.00000 -0.46928 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66635E+00 :EFG003: EFG = 1.22380 *10**21 V / m**2 V20 TOT/SRF= 1.05984 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61190 0.00000 0.00000 -0.61190 0.00000 0.00000 0.00000 -0.61190 0.00000 0.00000 -0.61190 0.00000 0.00000 0.00000 1.22380 0.00000 0.00000 1.22380 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10431E+00 :EFG004: EFG = 1.12820 *10**21 V / m**2 V20 TOT/SRF= 0.97705 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56410 0.00000 0.00000 -0.56410 0.00000 0.00000 0.00000 -0.56410 0.00000 0.00000 -0.56410 0.00000 0.00000 0.00000 1.12820 0.00000 0.00000 1.12820 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.377 0.000 0.000 450.377 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.697 0.000 0.000 918.697 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687001E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687001E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812313E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812313E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748343E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748343E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125310E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125310E-02 :DEN : DENSITY INTEGRALS = -15949.667957 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22521 -0.39698 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61747 0.22521 -0.84268 v5,v5c,v5x -1.21146 -0.39698 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00383 -0.64521 v5,v5c,v5x 0.35862 1.00383 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3191392 -3.3191392 -3.3140351 -3.3140351 -3.3053520 :EIG00006: -3.3042049 -1.6914053 -1.6739664 -0.7677783 -0.6601569 :EIG00011: -0.5030834 -0.5030834 -0.4783964 -0.4680608 -0.4680608 :EIG00016: -0.3797184 -0.2203933 -0.1126042 0.2689540 0.3084051 :EIG00021: 0.3147810 0.3307165 0.3307165 0.3432565 0.3432565 :EIG00026: 0.3572200 0.4004524 0.4062528 0.4062528 0.4522672 :EIG00031: 0.4522672 0.5167394 0.5498672 0.5807086 0.5847508 :EIG00036: 0.5847508 0.6046223 0.7367852 0.7876370 0.8004920 :EIG00041: 0.8004920 0.8124816 0.8748158 0.8802237 0.8893956 :EIG00046: 0.8893956 0.8989039 0.8989039 0.9007269 0.9023586 :EIG00051: 0.9107330 0.9107330 0.9147467 0.9195305 0.9240921 :EIG00056: 0.9240921 0.9551538 0.9734647 1.0001568 1.0323800 :EIG00061: 1.0558512 1.0891443 1.1239622 1.1239622 1.1248407 :EIG00066: 1.1299978 1.1299978 1.2249271 1.2981435 1.2981435 :EIG00071: 1.3101877 1.3895634 1.4508784 1.4508784 1.4800874 :EIG00076: 1.5033827 1.5182629 1.5731375 1.6778721 1.6778721 :EIG00081: 1.7018468 1.7509923 1.7509923 1.9062962 1.9477142 :EIG00086: 1.9477142 1.9626296 1.9909699 1.9909699 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383760 0.448513 2.00000000 :BAN00029: 29 0.400476 0.452722 2.00000000 :BAN00030: 30 0.424942 0.462503 2.00000000 :BAN00031: 31 0.452267 0.477562 2.00000000 :BAN00032: 32 0.464192 0.522641 2.00000000 :BAN00033: 33 0.491389 0.549867 2.00000000 :BAN00034: 34 0.492642 0.585201 1.99864647 :BAN00035: 35 0.520800 0.585201 1.99746080 :BAN00036: 36 0.530137 0.599142 1.77805085 :BAN00037: 37 0.550438 0.707896 0.12070691 :BAN00038: 38 0.551896 0.738327 0.10513497 :BAN00039: 39 0.627283 0.788621 0.00000000 :BAN00040: 40 0.627710 0.800492 0.00000000 :BAN00041: 41 0.791504 0.876947 0.00000000 :BAN00042: 42 0.812482 0.878117 0.00000000 :BAN00043: 43 0.856688 0.884106 0.00000000 Energy to separate low and high energystates: 0.16482 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08351 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65467 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867667 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3768 6.1086 0.0247 2.0967 4.2801 0.0000 1.2483 1.2972 1.0876 2.4754 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2715 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3175 0.4106 6.0180 0.5061 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.744830 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906987 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6884 0.0983 0.0102 0.5637 1.1246 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1473 0.0178 -0.3343 0.0014 -1.4302 0.0004 -1.9300 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4131 1.6705 0.4120 0.0969 0.4999 0.0098 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.377957 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418928 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.300634 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446396 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3483 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.123539 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.393258445 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1994578419 = 26.1173960484 sum_i Sigma_oo(i)*n(i)/2= 81.564895936 *n/2= 81.6013303674 :EORB -0.647063383198 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212921001 Ry :2S 001: 2S -59.140661182 Ry :2PP001: 2P* -50.842587691 Ry :2P 001: 2P -49.925188210 Ry :3S 001: 3S -5.806108970 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.815 0.000 0.000 -400.815 :1S 002: 1S -152.080239163 Ry :2S 002: 2S -11.709479281 Ry :2PP002: 2P* -8.114846495 Ry :2P 002: 2P -8.047531441 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507710163 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.111 0.000 0.000 -791.111 :1S 004: 1S -2844.631860283 Ry :2S 004: 2S -451.616052645 Ry :2PP004: 2P* -425.830354045 Ry :2P 004: 2P -395.465003616 Ry :3S 004: 3S -95.620964256 Ry :3PP004: 3P* -84.755001240 Ry :3P 004: 3P -78.836520253 Ry :3DD004: 3D* -59.814670608 Ry :3D 004: 3D -58.548513355 Ry :4S 004: 4S -18.327107186 Ry :4PP004: 4P* -14.330318296 Ry :4P 004: 4P -13.072580944 Ry :4DD004: 4D* -6.524240167 Ry :4D 004: 4D -6.306137384 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203446 0.000000 14883.117090 14889.320536 :RTO002: 2 12.228172 0.000000 2355.949948 2368.178120 :RTO003: 3 15.205261 0.000000 304.047037 319.252299 :RTO004: 4 321.400675 0.000000 350518.775854 350840.176529 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7200080 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661410 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060561 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189282 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435923 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7306966 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660974 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060955 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189225 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435363 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000779 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000356 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000092 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000492 :DIS : CHARGE DISTANCE ( 0.0000779 for atom 1 spin 1) 0.0000430 :BIG check (qbig,qrms,qtot) 0.260D-04 0.351D-04 0.430D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73656 DISTAN 0.0000356 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0000282 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.342D+01 :INFO : Number of Memory Steps 8 Skipping 178 :INFO : Reduction 0.2389 Expected 0.2005 Next 0.6637 All 0.2119 :INFO : Bounds 0.239D+00 0.200D+00 0.151D+00 0.151D+00 :DIRM : MEMORY 8/8 RESCALE 3.415 RED 0.239 PRED 0.201 NEXT 0.664 :INFO : DMIXM and Projections 0.151D+00 0.664D+00 :DIRP : |BROYD|= 0.132D-03 |PRATT|= 0.687D-04 ANGLE= 41.6 DEGREES :DIRB : |BROYD|= 0.306D-03 |PRATT|= 0.191D-03 ANGLE= 60.7 DEGREES MSEC1 MIXING SCHEME WITH 0.151 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7307200 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660817 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060954 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189214 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435415 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554817 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.562 0.000 0.000 49.562 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.586 0.000 0.000 127.586 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.562 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.586 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.562000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.586000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE574:574. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51483E+00 :EFG001: EFG = 1.61333 *10**21 V / m**2 V20 TOT/SRF= 1.39719 -0.07423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80667 0.00000 0.00000 -0.80667 0.00000 0.00000 0.00000 -0.80667 0.00000 0.00000 -0.80667 0.00000 0.00000 0.00000 1.61333 0.00000 0.00000 1.61333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46928 *10**21 V / m**2 V20 TOT/SRF= -0.40641 -0.05036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23464 0.00000 0.00000 0.23464 0.00000 0.00000 0.00000 0.23464 0.00000 0.00000 0.23464 0.00000 0.00000 0.00000 -0.46928 0.00000 0.00000 -0.46928 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66635E+00 :EFG003: EFG = 1.22383 *10**21 V / m**2 V20 TOT/SRF= 1.05986 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61191 0.00000 0.00000 -0.61191 0.00000 0.00000 0.00000 -0.61191 0.00000 0.00000 -0.61191 0.00000 0.00000 0.00000 1.22383 0.00000 0.00000 1.22383 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10432E+00 :EFG004: EFG = 1.12847 *10**21 V / m**2 V20 TOT/SRF= 0.97728 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56423 0.00000 0.00000 -0.56423 0.00000 0.00000 0.00000 -0.56423 0.00000 0.00000 -0.56423 0.00000 0.00000 0.00000 1.12847 0.00000 0.00000 1.12847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.259 0.000 0.000 450.259 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.384 0.000 0.000 918.384 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687206E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687206E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812089E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812089E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748322E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748322E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125289E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125289E-02 :DEN : DENSITY INTEGRALS = -15949.669683 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22522 -0.39699 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61746 0.22522 -0.84268 v5,v5c,v5x -1.21146 -0.39699 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00383 -0.64522 v5,v5c,v5x 0.35862 1.00383 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3191410 -3.3191410 -3.3140369 -3.3140369 -3.3053530 :EIG00006: -3.3042059 -1.6913968 -1.6739579 -0.7677712 -0.6601493 :EIG00011: -0.5030759 -0.5030759 -0.4783889 -0.4680534 -0.4680534 :EIG00016: -0.3797116 -0.2203941 -0.1126068 0.2689563 0.3084028 :EIG00021: 0.3147875 0.3307227 0.3307227 0.3432547 0.3432547 :EIG00026: 0.3572221 0.4004505 0.4062514 0.4062514 0.4522743 :EIG00031: 0.4522743 0.5167382 0.5498652 0.5807070 0.5847493 :EIG00036: 0.5847493 0.6046205 0.7367859 0.7876401 0.8004902 :EIG00041: 0.8004902 0.8124873 0.8748156 0.8802357 0.8894070 :EIG00046: 0.8894070 0.8989147 0.8989147 0.9007379 0.9023675 :EIG00051: 0.9107448 0.9107448 0.9147496 0.9195414 0.9241041 :EIG00056: 0.9241041 0.9551587 0.9734743 1.0001621 1.0323870 :EIG00061: 1.0558572 1.0891470 1.1239640 1.1239640 1.1248427 :EIG00066: 1.1300025 1.1300025 1.2249303 1.2981460 1.2981460 :EIG00071: 1.3101914 1.3895655 1.4508800 1.4508800 1.4800861 :EIG00076: 1.5033813 1.5182618 1.5731412 1.6778733 1.6778733 :EIG00081: 1.7018483 1.7509953 1.7509953 1.9062980 1.9477151 :EIG00086: 1.9477151 1.9626322 1.9909713 1.9909713 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383765 0.448514 2.00000000 :BAN00029: 29 0.400474 0.452729 2.00000000 :BAN00030: 30 0.424948 0.462502 2.00000000 :BAN00031: 31 0.452274 0.477561 2.00000000 :BAN00032: 32 0.464191 0.522640 2.00000000 :BAN00033: 33 0.491387 0.549865 2.00000000 :BAN00034: 34 0.492641 0.585199 1.99864616 :BAN00035: 35 0.520798 0.585199 1.99746010 :BAN00036: 36 0.530135 0.599141 1.77805504 :BAN00037: 37 0.550436 0.707895 0.12070519 :BAN00038: 38 0.551894 0.738327 0.10513351 :BAN00039: 39 0.627282 0.788621 0.00000000 :BAN00040: 40 0.627708 0.800490 0.00000000 :BAN00041: 41 0.791502 0.876958 0.00000000 :BAN00042: 42 0.812487 0.878127 0.00000000 :BAN00043: 43 0.856696 0.884116 0.00000000 Energy to separate low and high energystates: 0.16481 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08351 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65467 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867672 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3768 6.1086 0.0247 2.0967 4.2801 0.0000 1.2483 1.2972 1.0876 2.4754 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2715 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3175 0.4106 6.0180 0.5061 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.744917 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906996 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6884 0.0983 0.0102 0.5637 1.1246 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1473 0.0178 -0.3343 0.0014 -1.4302 0.0004 -1.9300 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4131 1.6705 0.4120 0.0969 0.4999 0.0098 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.378018 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418922 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.300675 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446385 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3483 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.123362 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.393092420 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1994578419 = 26.1173960484 sum_i Sigma_oo(i)*n(i)/2= 81.564895936 *n/2= 81.6013303674 :EORB -0.647063383198 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212926457 Ry :2S 001: 2S -59.140662249 Ry :2PP001: 2P* -50.842589272 Ry :2P 001: 2P -49.925189748 Ry :3S 001: 3S -5.806110293 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.700 0.000 0.000 -400.700 :1S 002: 1S -152.080254117 Ry :2S 002: 2S -11.709486690 Ry :2PP002: 2P* -8.114854518 Ry :2P 002: 2P -8.047539436 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507698807 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.844 0.000 0.000 -790.844 :1S 004: 1S -2844.631836829 Ry :2S 004: 2S -451.616030099 Ry :2PP004: 2P* -425.830331313 Ry :2P 004: 2P -395.464980952 Ry :3S 004: 3S -95.620943762 Ry :3PP004: 3P* -84.754980632 Ry :3P 004: 3P -78.836499785 Ry :3DD004: 3D* -59.814649803 Ry :3D 004: 3D -58.548492595 Ry :4S 004: 4S -18.327091193 Ry :4PP004: 4P* -14.330302518 Ry :4P 004: 4P -13.072565461 Ry :4DD004: 4D* -6.524225290 Ry :4D 004: 4D -6.306122606 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203452 0.000000 14883.117266 14889.320718 :RTO002: 2 12.228197 0.000000 2355.949986 2368.178183 :RTO003: 3 15.205251 0.000000 304.047033 319.252284 :RTO004: 4 321.400343 0.000000 350518.775268 350840.175611 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7200143 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661464 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060652 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189220 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435810 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7307200 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660817 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060954 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189214 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435415 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000694 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000267 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000008 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000319 :DIS : CHARGE DISTANCE ( 0.0000694 for atom 1 spin 1) 0.0000322 :BIG check (qbig,qrms,qtot) 0.231D-04 0.286D-04 0.322D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73665 DISTAN 0.0000255 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0000250 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.333D+01 :INFO : Number of Memory Steps 8 Skipping 179 :INFO : Reduction 0.8067 Expected 0.6637 Next 0.3095 All 0.8688 :INFO : Bounds 0.173D+00 0.200D+00 0.323D+00 0.173D+00 :DIRM : MEMORY 8/8 RESCALE 3.330 RED 0.807 PRED 0.664 NEXT 0.310 :INFO : DMIXM and Projections 0.173D+00 0.310D+00 :DIRP : |BROYD|= 0.148D-03 |PRATT|= 0.552D-04 ANGLE= 20.2 DEGREES :DIRB : |BROYD|= 0.481D-03 |PRATT|= 0.190D-03 ANGLE= 28.7 DEGREES MSEC1 MIXING SCHEME WITH 0.173 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7306797 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660810 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060933 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189233 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435625 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554820 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.559 0.000 0.000 49.559 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.540 0.000 0.000 127.540 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.559 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.540 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.559000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.540000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE575:575. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51484E+00 :EFG001: EFG = 1.61539 *10**21 V / m**2 V20 TOT/SRF= 1.39897 -0.07421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80770 0.00000 0.00000 -0.80770 0.00000 0.00000 0.00000 -0.80770 0.00000 0.00000 -0.80770 0.00000 0.00000 0.00000 1.61539 0.00000 0.00000 1.61539 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.46934 *10**21 V / m**2 V20 TOT/SRF= -0.40646 -0.05036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23467 0.00000 0.00000 0.23467 0.00000 0.00000 0.00000 0.23467 0.00000 0.00000 0.23467 0.00000 0.00000 0.00000 -0.46934 0.00000 0.00000 -0.46934 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66635E+00 :EFG003: EFG = 1.22371 *10**21 V / m**2 V20 TOT/SRF= 1.05977 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61186 0.00000 0.00000 -0.61186 0.00000 0.00000 0.00000 -0.61186 0.00000 0.00000 -0.61186 0.00000 0.00000 0.00000 1.22371 0.00000 0.00000 1.22371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10432E+00 :EFG004: EFG = 1.12878 *10**21 V / m**2 V20 TOT/SRF= 0.97755 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56439 0.00000 0.00000 -0.56439 0.00000 0.00000 0.00000 -0.56439 0.00000 0.00000 -0.56439 0.00000 0.00000 0.00000 1.12878 0.00000 0.00000 1.12878 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.003 0.000 0.000 450.003 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.171 0.000 0.000 918.171 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687423E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687423E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812193E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812193E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748258E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748258E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125279E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125279E-02 :DEN : DENSITY INTEGRALS = -15949.672133 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22522 -0.39697 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61746 0.22522 -0.84268 v5,v5c,v5x -1.21145 -0.39697 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00383 -0.64522 v5,v5c,v5x 0.35862 1.00383 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3191290 -3.3191290 -3.3140249 -3.3140249 -3.3053540 :EIG00006: -3.3042069 -1.6913879 -1.6739489 -0.7677685 -0.6601479 :EIG00011: -0.5030697 -0.5030697 -0.4783818 -0.4680468 -0.4680468 :EIG00016: -0.3797062 -0.2203913 -0.1126080 0.2689584 0.3084006 :EIG00021: 0.3147882 0.3307245 0.3307245 0.3432566 0.3432566 :EIG00026: 0.3572260 0.4004626 0.4062536 0.4062536 0.4522765 :EIG00031: 0.4522765 0.5167393 0.5498788 0.5807051 0.5847534 :EIG00036: 0.5847534 0.6046336 0.7367847 0.7876426 0.8004893 :EIG00041: 0.8004893 0.8124927 0.8748249 0.8802501 0.8894212 :EIG00046: 0.8894212 0.8989285 0.8989285 0.9007516 0.9023781 :EIG00051: 0.9107601 0.9107601 0.9147536 0.9195544 0.9241195 :EIG00056: 0.9241195 0.9551607 0.9734874 1.0001651 1.0323952 :EIG00061: 1.0558607 1.0891507 1.1239659 1.1239659 1.1248407 :EIG00066: 1.1300074 1.1300074 1.2249311 1.2981469 1.2981469 :EIG00071: 1.3101933 1.3895680 1.4508816 1.4508816 1.4800885 :EIG00076: 1.5033808 1.5182592 1.5731414 1.6778757 1.6778757 :EIG00081: 1.7018535 1.7509954 1.7509954 1.9062996 1.9477136 :EIG00086: 1.9477136 1.9626345 1.9909732 1.9909732 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383768 0.448518 2.00000000 :BAN00029: 29 0.400486 0.452731 2.00000000 :BAN00030: 30 0.424950 0.462506 2.00000000 :BAN00031: 31 0.452276 0.477570 2.00000000 :BAN00032: 32 0.464195 0.522642 2.00000000 :BAN00033: 33 0.491388 0.549879 2.00000000 :BAN00034: 34 0.492648 0.585203 1.99863949 :BAN00035: 35 0.520806 0.585203 1.99744511 :BAN00036: 36 0.530138 0.599138 1.77811332 :BAN00037: 37 0.550442 0.707896 0.12068536 :BAN00038: 38 0.551900 0.738327 0.10511673 :BAN00039: 39 0.627290 0.788621 0.00000000 :BAN00040: 40 0.627716 0.800489 0.00000000 :BAN00041: 41 0.791502 0.876972 0.00000000 :BAN00042: 42 0.812493 0.878138 0.00000000 :BAN00043: 43 0.856705 0.884127 0.00000000 Energy to separate low and high energystates: 0.16482 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08351 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65468 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867615 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3768 6.1085 0.0247 2.0967 4.2801 0.0000 1.2484 1.2972 1.0876 2.4754 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2715 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3175 0.4106 6.0180 0.5061 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.741671 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907027 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6884 0.0983 0.0102 0.5637 1.1247 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1473 0.0178 -0.3343 0.0014 -1.4302 0.0004 -1.9300 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4131 1.6706 0.4120 0.0969 0.4999 0.0098 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.378394 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418927 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.300712 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446369 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3483 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.122780 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.392768228 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1994578419 = 26.1173960484 sum_i Sigma_oo(i)*n(i)/2= 81.564895936 *n/2= 81.6013303674 :EORB -0.647063383198 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212933422 Ry :2S 001: 2S -59.140661669 Ry :2PP001: 2P* -50.842589731 Ry :2P 001: 2P -49.925190117 Ry :3S 001: 3S -5.806102630 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.490 0.000 0.000 -400.490 :1S 002: 1S -152.080276646 Ry :2S 002: 2S -11.709498342 Ry :2PP002: 2P* -8.114867062 Ry :2P 002: 2P -8.047551939 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507695444 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.671 0.000 0.000 -790.671 :1S 004: 1S -2844.631805595 Ry :2S 004: 2S -451.615999485 Ry :2PP004: 2P* -425.830300564 Ry :2P 004: 2P -395.464950252 Ry :3S 004: 3S -95.620915141 Ry :3PP004: 3P* -84.754951892 Ry :3P 004: 3P -78.836471210 Ry :3DD004: 3D* -59.814620852 Ry :3D 004: 3D -58.548463693 Ry :4S 004: 4S -18.327068882 Ry :4PP004: 4P* -14.330280566 Ry :4P 004: 4P -13.072543976 Ry :4DD004: 4D* -6.524204822 Ry :4D 004: 4D -6.306102302 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203419 0.000000 14883.117636 14889.321055 :RTO002: 2 12.228245 0.000000 2355.950045 2368.178290 :RTO003: 3 15.205248 0.000000 304.047032 319.252281 :RTO004: 4 321.399668 0.000000 350518.774537 350840.174205 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7200893 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660889 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060963 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189267 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435651 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7306797 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660810 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060933 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189233 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435625 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000271 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000054 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000028 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000054 :DIS : CHARGE DISTANCE ( 0.0000271 for atom 1 spin 1) 0.0000102 :BIG check (qbig,qrms,qtot) 0.904D-05 0.100D-04 0.102D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73671 DISTAN 0.0000074 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0000103 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 180 :INFO : Reduction 0.3571 Expected 0.3095 Next 0.5721 All 0.4036 :INFO : Bounds 0.347D+00 0.200D+00 0.175D+00 0.175D+00 :DIRM : MEMORY 8/8 RESCALE 3.467 RED 0.357 PRED 0.310 NEXT 0.572 :INFO : DMIXM and Projections 0.175D+00 0.572D+00 :DIRP : |BROYD|= 0.493D-04 |PRATT|= 0.168D-04 ANGLE= 25.2 DEGREES :DIRB : |BROYD|= 0.257D-03 |PRATT|= 0.777D-04 ANGLE= 20.7 DEGREES MSEC1 MIXING SCHEME WITH 0.175 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7306728 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660822 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060912 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189247 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435655 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554810 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.513 0.000 0.000 49.513 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.500 0.000 0.000 127.500 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.513 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.500 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.513000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.500000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE576:576. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51484E+00 :EFG001: EFG = 1.61703 *10**21 V / m**2 V20 TOT/SRF= 1.40039 -0.07420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80851 0.00000 0.00000 -0.80851 0.00000 0.00000 0.00000 -0.80851 0.00000 0.00000 -0.80851 0.00000 0.00000 0.00000 1.61703 0.00000 0.00000 1.61703 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.46940 *10**21 V / m**2 V20 TOT/SRF= -0.40651 -0.05035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23470 0.00000 0.00000 0.23470 0.00000 0.00000 0.00000 0.23470 0.00000 0.00000 0.23470 0.00000 0.00000 0.00000 -0.46940 0.00000 0.00000 -0.46940 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66635E+00 :EFG003: EFG = 1.22365 *10**21 V / m**2 V20 TOT/SRF= 1.05971 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61182 0.00000 0.00000 -0.61182 0.00000 0.00000 0.00000 -0.61182 0.00000 0.00000 -0.61182 0.00000 0.00000 0.00000 1.22365 0.00000 0.00000 1.22365 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10432E+00 :EFG004: EFG = 1.12868 *10**21 V / m**2 V20 TOT/SRF= 0.97747 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56434 0.00000 0.00000 -0.56434 0.00000 0.00000 0.00000 -0.56434 0.00000 0.00000 -0.56434 0.00000 0.00000 0.00000 1.12868 0.00000 0.00000 1.12868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.925 0.000 0.000 449.925 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.220 0.000 0.000 918.220 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687451E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687451E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812357E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812357E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748243E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748243E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125288E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125288E-02 :DEN : DENSITY INTEGRALS = -15949.671737 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22522 -0.39696 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61746 0.22522 -0.84268 v5,v5c,v5x -1.21144 -0.39696 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00383 -0.64522 v5,v5c,v5x 0.35862 1.00383 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3191258 -3.3191258 -3.3140217 -3.3140217 -3.3053591 :EIG00006: -3.3042120 -1.6913892 -1.6739501 -0.7677704 -0.6601501 :EIG00011: -0.5030712 -0.5030712 -0.4783830 -0.4680483 -0.4680483 :EIG00016: -0.3797073 -0.2203891 -0.1126068 0.2689584 0.3084001 :EIG00021: 0.3147860 0.3307228 0.3307228 0.3432571 0.3432571 :EIG00026: 0.3572268 0.4004675 0.4062548 0.4062548 0.4522744 :EIG00031: 0.4522744 0.5167375 0.5498839 0.5807029 0.5847537 :EIG00036: 0.5847537 0.6046380 0.7367839 0.7876412 0.8004884 :EIG00041: 0.8004884 0.8124915 0.8748283 0.8802487 0.8894200 :EIG00046: 0.8894200 0.8989275 0.8989275 0.9007505 0.9023770 :EIG00051: 0.9107592 0.9107592 0.9147540 0.9195530 0.9241184 :EIG00056: 0.9241184 0.9551589 0.9734869 1.0001635 1.0323943 :EIG00061: 1.0558588 1.0891507 1.1239660 1.1239660 1.1248388 :EIG00066: 1.1300073 1.1300073 1.2249301 1.2981460 1.2981460 :EIG00071: 1.3101923 1.3895683 1.4508817 1.4508817 1.4800900 :EIG00076: 1.5033817 1.5182588 1.5731400 1.6778760 1.6778760 :EIG00081: 1.7018557 1.7509941 1.7509941 1.9062995 1.9477126 :EIG00086: 1.9477126 1.9626347 1.9909734 1.9909734 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383767 0.448520 2.00000000 :BAN00029: 29 0.400491 0.452729 2.00000000 :BAN00030: 30 0.424948 0.462507 2.00000000 :BAN00031: 31 0.452274 0.477572 2.00000000 :BAN00032: 32 0.464195 0.522640 2.00000000 :BAN00033: 33 0.491387 0.549884 2.00000000 :BAN00034: 34 0.492649 0.585204 1.99863709 :BAN00035: 35 0.520807 0.585204 1.99743970 :BAN00036: 36 0.530138 0.599136 1.77814403 :BAN00037: 37 0.550445 0.707896 0.12067364 :BAN00038: 38 0.551902 0.738326 0.10510553 :BAN00039: 39 0.627292 0.788620 0.00000000 :BAN00040: 40 0.627719 0.800488 0.00000000 :BAN00041: 41 0.791501 0.876970 0.00000000 :BAN00042: 42 0.812492 0.878137 0.00000000 :BAN00043: 43 0.856703 0.884126 0.00000000 Energy to separate low and high energystates: 0.16482 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08351 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65468 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867611 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3768 6.1085 0.0247 2.0967 4.2801 0.0000 1.2484 1.2972 1.0876 2.4754 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2715 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3175 0.4106 6.0180 0.5061 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.739485 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907030 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6884 0.0983 0.0102 0.5637 1.1247 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1473 0.0178 -0.3343 0.0014 -1.4302 0.0004 -1.9300 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4131 1.6706 0.4120 0.0969 0.4999 0.0098 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.378526 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418928 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.300704 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446369 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3483 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.122578 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.392782966 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1994578419 = 26.1173960484 sum_i Sigma_oo(i)*n(i)/2= 81.564895936 *n/2= 81.6013303674 :EORB -0.647063383198 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212942440 Ry :2S 001: 2S -59.140668205 Ry :2PP001: 2P* -50.842596689 Ry :2P 001: 2P -49.925197037 Ry :3S 001: 3S -5.806102514 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.433 0.000 0.000 -400.433 :1S 002: 1S -152.080282078 Ry :2S 002: 2S -11.709500806 Ry :2PP002: 2P* -8.114869771 Ry :2P 002: 2P -8.047554636 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507697550 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.716 0.000 0.000 -790.716 :1S 004: 1S -2844.631809108 Ry :2S 004: 2S -451.616002336 Ry :2PP004: 2P* -425.830303556 Ry :2P 004: 2P -395.464953194 Ry :3S 004: 3S -95.620916887 Ry :3PP004: 3P* -84.754953690 Ry :3P 004: 3P -78.836472959 Ry :3DD004: 3D* -59.814622738 Ry :3D 004: 3D -58.548465561 Ry :4S 004: 4S -18.327069915 Ry :4PP004: 4P* -14.330281594 Ry :4P 004: 4P -13.072544988 Ry :4DD004: 4D* -6.524205825 Ry :4D 004: 4D -6.306103301 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203400 0.000000 14883.117832 14889.321232 :RTO002: 2 12.228254 0.000000 2355.950061 2368.178315 :RTO003: 3 15.205248 0.000000 304.047033 319.252281 :RTO004: 4 321.399633 0.000000 350518.774693 350840.174326 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7200896 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660852 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060991 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189278 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435647 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7306728 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660822 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060912 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189247 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435655 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000169 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000076 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000024 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000035 :DIS : CHARGE DISTANCE ( 0.0000169 for atom 1 spin 1) 0.0000076 :BIG check (qbig,qrms,qtot) 0.564D-05 0.673D-05 0.761D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73671 DISTAN 0.0000040 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0000043 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.345D+01 :INFO : Number of Memory Steps 8 Skipping 181 :INFO : Reduction 0.4859 Expected 0.5721 Next 0.7484 All 0.4228 :INFO : Bounds 0.350D+00 0.200D+00 0.134D+00 0.134D+00 :DIRM : MEMORY 8/8 RESCALE 3.452 RED 0.486 PRED 0.572 NEXT 0.748 :INFO : DMIXM and Projections 0.134D+00 0.748D+00 :DIRP : |BROYD|= 0.295D-04 |PRATT|= 0.701D-05 ANGLE= 30.7 DEGREES :DIRB : |BROYD|= 0.932D-04 |PRATT|= 0.251D-04 ANGLE= 27.7 DEGREES MSEC1 MIXING SCHEME WITH 0.134 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7306631 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660811 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060945 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189255 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435674 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554809 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.492 0.000 0.000 49.492 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.504 0.000 0.000 127.504 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.492 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.504 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.492000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.504000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE577:577. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51484E+00 :EFG001: EFG = 1.61688 *10**21 V / m**2 V20 TOT/SRF= 1.40026 -0.07420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80844 0.00000 0.00000 -0.80844 0.00000 0.00000 0.00000 -0.80844 0.00000 0.00000 -0.80844 0.00000 0.00000 0.00000 1.61688 0.00000 0.00000 1.61688 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46946 *10**21 V / m**2 V20 TOT/SRF= -0.40656 -0.05035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23473 0.00000 0.00000 0.23473 0.00000 0.00000 0.00000 0.23473 0.00000 0.00000 0.23473 0.00000 0.00000 0.00000 -0.46946 0.00000 0.00000 -0.46946 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66635E+00 :EFG003: EFG = 1.22362 *10**21 V / m**2 V20 TOT/SRF= 1.05969 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61181 0.00000 0.00000 -0.61181 0.00000 0.00000 0.00000 -0.61181 0.00000 0.00000 -0.61181 0.00000 0.00000 0.00000 1.22362 0.00000 0.00000 1.22362 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10432E+00 :EFG004: EFG = 1.12854 *10**21 V / m**2 V20 TOT/SRF= 0.97734 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56427 0.00000 0.00000 -0.56427 0.00000 0.00000 0.00000 -0.56427 0.00000 0.00000 -0.56427 0.00000 0.00000 0.00000 1.12854 0.00000 0.00000 1.12854 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.925 0.000 0.000 449.925 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.299 0.000 0.000 918.299 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687471E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687471E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812338E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812338E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748241E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748241E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125305E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125305E-02 :DEN : DENSITY INTEGRALS = -15949.671628 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22522 -0.39696 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61746 0.22522 -0.84268 v5,v5c,v5x -1.21144 -0.39696 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00383 -0.64522 v5,v5c,v5x 0.35862 1.00383 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3191256 -3.3191256 -3.3140215 -3.3140215 -3.3053587 :EIG00006: -3.3042116 -1.6913895 -1.6739504 -0.7677710 -0.6601508 :EIG00011: -0.5030716 -0.5030716 -0.4783834 -0.4680487 -0.4680487 :EIG00016: -0.3797076 -0.2203883 -0.1126059 0.2689583 0.3084005 :EIG00021: 0.3147854 0.3307223 0.3307223 0.3432578 0.3432578 :EIG00026: 0.3572268 0.4004680 0.4062555 0.4062555 0.4522738 :EIG00031: 0.4522738 0.5167380 0.5498843 0.5807032 0.5847542 :EIG00036: 0.5847542 0.6046383 0.7367839 0.7876412 0.8004888 :EIG00041: 0.8004888 0.8124915 0.8748287 0.8802484 0.8894198 :EIG00046: 0.8894198 0.8989274 0.8989274 0.9007503 0.9023768 :EIG00051: 0.9107590 0.9107590 0.9147541 0.9195528 0.9241182 :EIG00056: 0.9241182 0.9551584 0.9734868 1.0001631 1.0323943 :EIG00061: 1.0558583 1.0891508 1.1239659 1.1239659 1.1248387 :EIG00066: 1.1300072 1.1300072 1.2249300 1.2981460 1.2981460 :EIG00071: 1.3101923 1.3895684 1.4508818 1.4508818 1.4800904 :EIG00076: 1.5033823 1.5182591 1.5731398 1.6778759 1.6778759 :EIG00081: 1.7018563 1.7509939 1.7509939 1.9062997 1.9477125 :EIG00086: 1.9477125 1.9626348 1.9909734 1.9909734 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383767 0.448520 2.00000000 :BAN00029: 29 0.400492 0.452728 2.00000000 :BAN00030: 30 0.424948 0.462507 2.00000000 :BAN00031: 31 0.452274 0.477573 2.00000000 :BAN00032: 32 0.464196 0.522640 2.00000000 :BAN00033: 33 0.491387 0.549884 2.00000000 :BAN00034: 34 0.492649 0.585204 1.99863692 :BAN00035: 35 0.520808 0.585204 1.99743928 :BAN00036: 36 0.530138 0.599137 1.77814432 :BAN00037: 37 0.550445 0.707896 0.12067374 :BAN00038: 38 0.551902 0.738326 0.10510573 :BAN00039: 39 0.627293 0.788620 0.00000000 :BAN00040: 40 0.627719 0.800489 0.00000000 :BAN00041: 41 0.791501 0.876970 0.00000000 :BAN00042: 42 0.812491 0.878136 0.00000000 :BAN00043: 43 0.856703 0.884126 0.00000000 Energy to separate low and high energystates: 0.16482 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08351 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868302 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3769 6.1093 0.0247 2.0967 4.2802 0.0000 1.2468 1.2987 1.0853 2.4784 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2715 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3176 0.4107 6.0188 0.5060 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.717602 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906450 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6878 0.0984 0.0102 0.5634 1.1243 0.0000 0.0165 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1473 0.0178 -0.3343 0.0014 -1.4302 0.0004 -1.9300 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4130 1.6699 0.4120 0.0970 0.4997 0.0098 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.368757 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418879 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3252 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303177 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446304 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3481 0.3605 0.3463 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.127963 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.395263113 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2096826665 = 26.1179176419 sum_i Sigma_oo(i)*n(i)/2= 81.5681583063 *n/2= 81.5805605279 :EORB -0.642507251208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212946481 Ry :2S 001: 2S -59.140670438 Ry :2PP001: 2P* -50.842599188 Ry :2P 001: 2P -49.925199513 Ry :3S 001: 3S -5.806102261 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.435 0.000 0.000 -400.435 :1S 002: 1S -152.080280124 Ry :2S 002: 2S -11.709498911 Ry :2PP002: 2P* -8.114867876 Ry :2P 002: 2P -8.047552742 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507698073 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.791 0.000 0.000 -790.791 :1S 004: 1S -2844.631811721 Ry :2S 004: 2S -451.616004379 Ry :2PP004: 2P* -425.830305724 Ry :2P 004: 2P -395.464955318 Ry :3S 004: 3S -95.620917926 Ry :3PP004: 3P* -84.754954778 Ry :3P 004: 3P -78.836474000 Ry :3DD004: 3D* -59.814623907 Ry :3D 004: 3D -58.548466713 Ry :4S 004: 4S -18.327070221 Ry :4PP004: 4P* -14.330281890 Ry :4P 004: 4P -13.072545260 Ry :4DD004: 4D* -6.524206076 Ry :4D 004: 4D -6.306103546 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200705 0.000000 14883.117953 14889.318659 :RTO002: 2 12.226964 0.000000 2355.950050 2368.177013 :RTO003: 3 15.205215 0.000000 304.047034 319.252249 :RTO004: 4 321.398817 0.000000 350518.774854 350840.173672 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7200963 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667757 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055190 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188788 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435000 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7306631 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660811 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060945 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189255 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435674 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006444 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005151 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000362 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000520 :DIS : CHARGE DISTANCE ( 0.0006444 for atom 1 spin 1) 0.0003119 :BIG check (qbig,qrms,qtot) 0.215D-03 0.293D-03 0.312D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73670 DISTAN 0.0002113 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002952 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 182 :INFO : Reduction 60.9661 Expected 0.7484 Next 0.0171 All 67.4400 :INFO : Bounds 0.668D-01 0.200D+00 0.585D+01 0.668D-01 :DIRM : MEMORY 8/8 RESCALE 3.489 RED 60.966 PRED 0.748 NEXT 0.017 :INFO : DMIXM and Projections 0.668D-01 0.171D-01 :DIRP : |BROYD|= 0.386D-04 |PRATT|= 0.185D-03 ANGLE= 93.1 DEGREES :DIRB : |BROYD|= 0.111D-03 |PRATT|= 0.847D-03 ANGLE= 94.1 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7306685 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660842 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060909 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189251 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435656 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552736 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.490 0.000 0.000 49.490 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.508 0.000 0.000 127.508 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.490 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.508 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.490000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.508000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE578:578. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51484E+00 :EFG001: EFG = 1.61700 *10**21 V / m**2 V20 TOT/SRF= 1.40036 -0.07420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80850 0.00000 0.00000 -0.80850 0.00000 0.00000 0.00000 -0.80850 0.00000 0.00000 -0.80850 0.00000 0.00000 0.00000 1.61700 0.00000 0.00000 1.61700 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.46939 *10**21 V / m**2 V20 TOT/SRF= -0.40651 -0.05035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23470 0.00000 0.00000 0.23470 0.00000 0.00000 0.00000 0.23470 0.00000 0.00000 0.23470 0.00000 0.00000 0.00000 -0.46939 0.00000 0.00000 -0.46939 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66635E+00 :EFG003: EFG = 1.22365 *10**21 V / m**2 V20 TOT/SRF= 1.05971 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61182 0.00000 0.00000 -0.61182 0.00000 0.00000 0.00000 -0.61182 0.00000 0.00000 -0.61182 0.00000 0.00000 0.00000 1.22365 0.00000 0.00000 1.22365 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10432E+00 :EFG004: EFG = 1.12868 *10**21 V / m**2 V20 TOT/SRF= 0.97747 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56434 0.00000 0.00000 -0.56434 0.00000 0.00000 0.00000 -0.56434 0.00000 0.00000 -0.56434 0.00000 0.00000 0.00000 1.12868 0.00000 0.00000 1.12868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.937 0.000 0.000 449.937 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.221 0.000 0.000 918.221 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687434E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687434E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812374E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812374E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748245E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748245E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125289E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125289E-02 :DEN : DENSITY INTEGRALS = -15949.671764 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22522 -0.39696 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61746 0.22522 -0.84268 v5,v5c,v5x -1.21144 -0.39696 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00383 -0.64522 v5,v5c,v5x 0.35862 1.00383 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3191254 -3.3191254 -3.3140214 -3.3140214 -3.3053583 :EIG00006: -3.3042113 -1.6913893 -1.6739502 -0.7677703 -0.6601499 :EIG00011: -0.5030713 -0.5030713 -0.4783831 -0.4680484 -0.4680484 :EIG00016: -0.3797074 -0.2203894 -0.1126070 0.2689584 0.3084002 :EIG00021: 0.3147862 0.3307229 0.3307229 0.3432572 0.3432572 :EIG00026: 0.3572268 0.4004675 0.4062547 0.4062547 0.4522746 :EIG00031: 0.4522746 0.5167379 0.5498841 0.5807032 0.5847539 :EIG00036: 0.5847539 0.6046382 0.7367839 0.7876412 0.8004885 :EIG00041: 0.8004885 0.8124914 0.8748282 0.8802486 0.8894198 :EIG00046: 0.8894198 0.8989273 0.8989273 0.9007503 0.9023768 :EIG00051: 0.9107590 0.9107590 0.9147537 0.9195529 0.9241182 :EIG00056: 0.9241182 0.9551588 0.9734867 1.0001634 1.0323942 :EIG00061: 1.0558588 1.0891506 1.1239658 1.1239658 1.1248389 :EIG00066: 1.1300072 1.1300072 1.2249300 1.2981460 1.2981460 :EIG00071: 1.3101923 1.3895681 1.4508816 1.4508816 1.4800899 :EIG00076: 1.5033815 1.5182587 1.5731399 1.6778759 1.6778759 :EIG00081: 1.7018553 1.7509941 1.7509941 1.9062994 1.9477125 :EIG00086: 1.9477125 1.9626345 1.9909732 1.9909732 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383767 0.448520 2.00000000 :BAN00029: 29 0.400491 0.452729 2.00000000 :BAN00030: 30 0.424948 0.462507 2.00000000 :BAN00031: 31 0.452275 0.477572 2.00000000 :BAN00032: 32 0.464196 0.522640 2.00000000 :BAN00033: 33 0.491387 0.549884 2.00000000 :BAN00034: 34 0.492649 0.585204 1.99863712 :BAN00035: 35 0.520808 0.585204 1.99743978 :BAN00036: 36 0.530138 0.599137 1.77814218 :BAN00037: 37 0.550445 0.707896 0.12067448 :BAN00038: 38 0.551902 0.738326 0.10510644 :BAN00039: 39 0.627293 0.788620 0.00000000 :BAN00040: 40 0.627719 0.800489 0.00000000 :BAN00041: 41 0.791501 0.876970 0.00000000 :BAN00042: 42 0.812491 0.878137 0.00000000 :BAN00043: 43 0.856703 0.884126 0.00000000 Energy to separate low and high energystates: 0.16482 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08351 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868299 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3769 6.1093 0.0247 2.0967 4.2802 0.0000 1.2468 1.2987 1.0853 2.4784 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2715 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3176 0.4107 6.0188 0.5060 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.717677 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906453 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6878 0.0984 0.0102 0.5634 1.1243 0.0000 0.0165 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1473 0.0178 -0.3343 0.0014 -1.4302 0.0004 -1.9300 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4130 1.6699 0.4120 0.0970 0.4997 0.0098 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.368746 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418878 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3252 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303175 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446304 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3481 0.3605 0.3463 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.128013 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.395258345 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2096826665 = 26.1179176419 sum_i Sigma_oo(i)*n(i)/2= 81.5681583063 *n/2= 81.5805605279 :EORB -0.642507251208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212940634 Ry :2S 001: 2S -59.140666942 Ry :2PP001: 2P* -50.842595348 Ry :2P 001: 2P -49.925195703 Ry :3S 001: 3S -5.806101974 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.445 0.000 0.000 -400.445 :1S 002: 1S -152.080281392 Ry :2S 002: 2S -11.709500806 Ry :2PP002: 2P* -8.114869715 Ry :2P 002: 2P -8.047554582 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507697272 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.716 0.000 0.000 -790.716 :1S 004: 1S -2844.631809088 Ry :2S 004: 2S -451.616002400 Ry :2PP004: 2P* -425.830303602 Ry :2P 004: 2P -395.464953247 Ry :3S 004: 3S -95.620917082 Ry :3PP004: 3P* -84.754953880 Ry :3P 004: 3P -78.836473153 Ry :3DD004: 3D* -59.814622918 Ry :3D 004: 3D -58.548465743 Ry :4S 004: 4S -18.327070136 Ry :4PP004: 4P* -14.330281813 Ry :4P 004: 4P -13.072545205 Ry :4DD004: 4D* -6.524206037 Ry :4D 004: 4D -6.306103512 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200711 0.000000 14883.117799 14889.318510 :RTO002: 2 12.226974 0.000000 2355.950058 2368.177031 :RTO003: 3 15.205215 0.000000 304.047033 319.252248 :RTO004: 4 321.398848 0.000000 350518.774674 350840.173522 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7200972 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667728 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055222 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188778 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435004 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7306685 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660842 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060909 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189251 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435656 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006432 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005089 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000367 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000508 :DIS : CHARGE DISTANCE ( 0.0006432 for atom 1 spin 1) 0.0003099 :BIG check (qbig,qrms,qtot) 0.214D-03 0.291D-03 0.310D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73671 DISTAN 0.0002114 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002953 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 183 :INFO : Reduction 1.0005 Expected 0.0171 Next 0.0079 All 1.0006 :INFO : Bounds 0.668D-01 0.200D+00 0.127D+02 0.668D-01 :DIRM : MEMORY 8/8 RESCALE 3.520 RED 1.001 PRED 0.017 NEXT 0.008 :INFO : DMIXM and Projections 0.668D-01 0.790D-02 :DIRP : |BROYD|= 0.437D-04 |PRATT|= 0.187D-03 ANGLE= 75.4 DEGREES :DIRB : |BROYD|= 0.152D-03 |PRATT|= 0.847D-03 ANGLE= 65.9 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7306611 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660827 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060943 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189261 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435663 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552736 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.492 0.000 0.000 49.492 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.505 0.000 0.000 127.505 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.492 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.505 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.492000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.505000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE579:579. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51485E+00 :EFG001: EFG = 1.61695 *10**21 V / m**2 V20 TOT/SRF= 1.40032 -0.07420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80847 0.00000 0.00000 -0.80847 0.00000 0.00000 0.00000 -0.80847 0.00000 0.00000 -0.80847 0.00000 0.00000 0.00000 1.61695 0.00000 0.00000 1.61695 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46949 *10**21 V / m**2 V20 TOT/SRF= -0.40659 -0.05035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23474 0.00000 0.00000 0.23474 0.00000 0.00000 0.00000 0.23474 0.00000 0.00000 0.23474 0.00000 0.00000 0.00000 -0.46949 0.00000 0.00000 -0.46949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66635E+00 :EFG003: EFG = 1.22361 *10**21 V / m**2 V20 TOT/SRF= 1.05968 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61180 0.00000 0.00000 -0.61180 0.00000 0.00000 0.00000 -0.61180 0.00000 0.00000 -0.61180 0.00000 0.00000 0.00000 1.22361 0.00000 0.00000 1.22361 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10432E+00 :EFG004: EFG = 1.12838 *10**21 V / m**2 V20 TOT/SRF= 0.97720 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56419 0.00000 0.00000 -0.56419 0.00000 0.00000 0.00000 -0.56419 0.00000 0.00000 -0.56419 0.00000 0.00000 0.00000 1.12838 0.00000 0.00000 1.12838 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.933 0.000 0.000 449.933 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.367 0.000 0.000 918.367 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687442E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687442E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812371E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812371E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748244E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748244E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125317E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125317E-02 :DEN : DENSITY INTEGRALS = -15949.671220 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22522 -0.39696 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61746 0.22522 -0.84268 v5,v5c,v5x -1.21143 -0.39696 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35861 1.00383 -0.64522 v5,v5c,v5x 0.35861 1.00383 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3191246 -3.3191246 -3.3140205 -3.3140205 -3.3053580 :EIG00006: -3.3042109 -1.6913914 -1.6739522 -0.7677722 -0.6601520 :EIG00011: -0.5030732 -0.5030732 -0.4783850 -0.4680503 -0.4680503 :EIG00016: -0.3797089 -0.2203877 -0.1126052 0.2689580 0.3084011 :EIG00021: 0.3147842 0.3307212 0.3307212 0.3432586 0.3432586 :EIG00026: 0.3572267 0.4004691 0.4062562 0.4062562 0.4522727 :EIG00031: 0.4522727 0.5167389 0.5498855 0.5807038 0.5847550 :EIG00036: 0.5847550 0.6046393 0.7367838 0.7876406 0.8004894 :EIG00041: 0.8004894 0.8124903 0.8748293 0.8802458 0.8894174 :EIG00046: 0.8894174 0.8989251 0.8989251 0.9007479 0.9023749 :EIG00051: 0.9107565 0.9107565 0.9147538 0.9195504 0.9241156 :EIG00056: 0.9241156 0.9551572 0.9734850 1.0001620 1.0323930 :EIG00061: 1.0558570 1.0891506 1.1239657 1.1239657 1.1248383 :EIG00066: 1.1300064 1.1300064 1.2249295 1.2981455 1.2981455 :EIG00071: 1.3101918 1.3895681 1.4508816 1.4508816 1.4800910 :EIG00076: 1.5033829 1.5182593 1.5731392 1.6778759 1.6778759 :EIG00081: 1.7018566 1.7509933 1.7509933 1.9062995 1.9477123 :EIG00086: 1.9477123 1.9626347 1.9909733 1.9909733 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383766 0.448521 2.00000000 :BAN00029: 29 0.400493 0.452727 2.00000000 :BAN00030: 30 0.424947 0.462508 2.00000000 :BAN00031: 31 0.452273 0.477574 2.00000000 :BAN00032: 32 0.464197 0.522641 2.00000000 :BAN00033: 33 0.491388 0.549885 2.00000000 :BAN00034: 34 0.492650 0.585205 1.99863657 :BAN00035: 35 0.520809 0.585205 1.99743846 :BAN00036: 36 0.530139 0.599137 1.77814547 :BAN00037: 37 0.550446 0.707896 0.12067365 :BAN00038: 38 0.551903 0.738326 0.10510585 :BAN00039: 39 0.627294 0.788621 0.00000000 :BAN00040: 40 0.627720 0.800489 0.00000000 :BAN00041: 41 0.791502 0.876968 0.00000000 :BAN00042: 42 0.812490 0.878134 0.00000000 :BAN00043: 43 0.856702 0.884124 0.00000000 Energy to separate low and high energystates: 0.16482 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08351 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868296 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3769 6.1093 0.0247 2.0967 4.2802 0.0000 1.2468 1.2987 1.0853 2.4784 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2715 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3176 0.4107 6.0188 0.5060 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.717585 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906450 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6878 0.0984 0.0102 0.5634 1.1243 0.0000 0.0165 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1473 0.0178 -0.3343 0.0014 -1.4302 0.0004 -1.9301 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4130 1.6699 0.4120 0.0970 0.4997 0.0098 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.368769 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418879 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3252 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303172 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446307 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3481 0.3605 0.3463 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.127950 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.395273711 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2096826665 = 26.1179176419 sum_i Sigma_oo(i)*n(i)/2= 81.5681583063 *n/2= 81.5805605279 :EORB -0.642507251208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212947125 Ry :2S 001: 2S -59.140670904 Ry :2PP001: 2P* -50.842599702 Ry :2P 001: 2P -49.925200023 Ry :3S 001: 3S -5.806101417 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.446 0.000 0.000 -400.446 :1S 002: 1S -152.080278865 Ry :2S 002: 2S -11.709498126 Ry :2PP002: 2P* -8.114867055 Ry :2P 002: 2P -8.047551922 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507699379 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.853 0.000 0.000 -790.853 :1S 004: 1S -2844.631817720 Ry :2S 004: 2S -451.616009934 Ry :2PP004: 2P* -425.830311376 Ry :2P 004: 2P -395.464960936 Ry :3S 004: 3S -95.620922596 Ry :3PP004: 3P* -84.754959493 Ry :3P 004: 3P -78.836478666 Ry :3DD004: 3D* -59.814628700 Ry :3D 004: 3D -58.548471489 Ry :4S 004: 4S -18.327073657 Ry :4PP004: 4P* -14.330285276 Ry :4P 004: 4P -13.072548575 Ry :4DD004: 4D* -6.524209254 Ry :4D 004: 4D -6.306106700 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200698 0.000000 14883.117993 14889.318691 :RTO002: 2 12.226961 0.000000 2355.950043 2368.177004 :RTO003: 3 15.205214 0.000000 304.047035 319.252249 :RTO004: 4 321.398892 0.000000 350518.775061 350840.173953 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7201004 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667704 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055189 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188790 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435033 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7306611 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660827 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060943 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189261 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435663 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006391 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005151 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000365 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000502 :DIS : CHARGE DISTANCE ( 0.0006391 for atom 1 spin 1) 0.0003102 :BIG check (qbig,qrms,qtot) 0.213D-03 0.291D-03 0.310D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73669 DISTAN 0.0002106 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002937 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 184 :INFO : Reduction 0.9953 Expected 0.0079 Next 0.0068 All 0.9945 :INFO : Bounds 0.671D-01 0.200D+00 0.146D+02 0.671D-01 :DIRM : MEMORY 8/8 RESCALE 3.549 RED 0.995 PRED 0.008 NEXT 0.007 :INFO : DMIXM and Projections 0.671D-01 0.684D-02 :DIRP : |BROYD|= 0.972D-05 |PRATT|= 0.188D-03 ANGLE= 78.6 DEGREES :DIRB : |BROYD|= 0.224D-04 |PRATT|= 0.848D-03 ANGLE= 63.6 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7306528 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660840 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060953 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189266 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435676 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552734 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.487 0.000 0.000 49.487 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.514 0.000 0.000 127.514 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.487 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.514 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.487000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.514000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE580:580. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51485E+00 :EFG001: EFG = 1.61688 *10**21 V / m**2 V20 TOT/SRF= 1.40026 -0.07420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80844 0.00000 0.00000 -0.80844 0.00000 0.00000 0.00000 -0.80844 0.00000 0.00000 -0.80844 0.00000 0.00000 0.00000 1.61688 0.00000 0.00000 1.61688 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46950 *10**21 V / m**2 V20 TOT/SRF= -0.40660 -0.05035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23475 0.00000 0.00000 0.23475 0.00000 0.00000 0.00000 0.23475 0.00000 0.00000 0.23475 0.00000 0.00000 0.00000 -0.46950 0.00000 0.00000 -0.46950 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66635E+00 :EFG003: EFG = 1.22360 *10**21 V / m**2 V20 TOT/SRF= 1.05967 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61180 0.00000 0.00000 -0.61180 0.00000 0.00000 0.00000 -0.61180 0.00000 0.00000 -0.61180 0.00000 0.00000 0.00000 1.22360 0.00000 0.00000 1.22360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10432E+00 :EFG004: EFG = 1.12834 *10**21 V / m**2 V20 TOT/SRF= 0.97717 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56417 0.00000 0.00000 -0.56417 0.00000 0.00000 0.00000 -0.56417 0.00000 0.00000 -0.56417 0.00000 0.00000 0.00000 1.12834 0.00000 0.00000 1.12834 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.948 0.000 0.000 449.948 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.390 0.000 0.000 918.390 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687431E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687431E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812376E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812376E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748244E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748244E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125322E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125322E-02 :DEN : DENSITY INTEGRALS = -15949.671253 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22522 -0.39696 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61746 0.22522 -0.84268 v5,v5c,v5x -1.21143 -0.39696 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35861 1.00383 -0.64522 v5,v5c,v5x 0.35861 1.00383 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3191248 -3.3191248 -3.3140207 -3.3140207 -3.3053578 :EIG00006: -3.3042107 -1.6913912 -1.6739520 -0.7677721 -0.6601519 :EIG00011: -0.5030731 -0.5030731 -0.4783849 -0.4680501 -0.4680501 :EIG00016: -0.3797089 -0.2203881 -0.1126055 0.2689579 0.3084010 :EIG00021: 0.3147843 0.3307212 0.3307212 0.3432584 0.3432584 :EIG00026: 0.3572265 0.4004687 0.4062560 0.4062560 0.4522727 :EIG00031: 0.4522727 0.5167388 0.5498851 0.5807038 0.5847549 :EIG00036: 0.5847549 0.6046390 0.7367837 0.7876406 0.8004893 :EIG00041: 0.8004893 0.8124904 0.8748289 0.8802461 0.8894177 :EIG00046: 0.8894177 0.8989253 0.8989253 0.9007482 0.9023751 :EIG00051: 0.9107568 0.9107568 0.9147535 0.9195507 0.9241160 :EIG00056: 0.9241160 0.9551573 0.9734852 1.0001620 1.0323931 :EIG00061: 1.0558571 1.0891505 1.1239655 1.1239655 1.1248383 :EIG00066: 1.1300063 1.1300063 1.2249293 1.2981455 1.2981455 :EIG00071: 1.3101918 1.3895679 1.4508814 1.4508814 1.4800907 :EIG00076: 1.5033826 1.5182592 1.5731391 1.6778757 1.6778757 :EIG00081: 1.7018561 1.7509932 1.7509932 1.9062994 1.9477122 :EIG00086: 1.9477122 1.9626344 1.9909730 1.9909730 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383766 0.448520 2.00000000 :BAN00029: 29 0.400492 0.452727 2.00000000 :BAN00030: 30 0.424947 0.462508 2.00000000 :BAN00031: 31 0.452273 0.477573 2.00000000 :BAN00032: 32 0.464196 0.522641 2.00000000 :BAN00033: 33 0.491388 0.549885 2.00000000 :BAN00034: 34 0.492650 0.585205 1.99863676 :BAN00035: 35 0.520809 0.585205 1.99743891 :BAN00036: 36 0.530139 0.599137 1.77814338 :BAN00037: 37 0.550446 0.707896 0.12067440 :BAN00038: 38 0.551903 0.738326 0.10510655 :BAN00039: 39 0.627294 0.788621 0.00000000 :BAN00040: 40 0.627720 0.800489 0.00000000 :BAN00041: 41 0.791502 0.876968 0.00000000 :BAN00042: 42 0.812490 0.878135 0.00000000 :BAN00043: 43 0.856702 0.884124 0.00000000 Energy to separate low and high energystates: 0.16482 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08351 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868296 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3769 6.1093 0.0247 2.0967 4.2802 0.0000 1.2468 1.2987 1.0853 2.4784 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2715 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3176 0.4107 6.0188 0.5060 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.717684 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906450 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6878 0.0984 0.0102 0.5634 1.1243 0.0000 0.0165 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1473 0.0178 -0.3343 0.0014 -1.4302 0.0004 -1.9301 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4130 1.6699 0.4120 0.0970 0.4997 0.0098 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.368762 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418879 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3252 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303175 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446307 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3481 0.3605 0.3463 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.127965 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.395278154 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2096826665 = 26.1179176419 sum_i Sigma_oo(i)*n(i)/2= 81.5681583063 *n/2= 81.5805605279 :EORB -0.642507251208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212947162 Ry :2S 001: 2S -59.140670982 Ry :2PP001: 2P* -50.842599778 Ry :2P 001: 2P -49.925200098 Ry :3S 001: 3S -5.806101495 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.460 0.000 0.000 -400.460 :1S 002: 1S -152.080277665 Ry :2S 002: 2S -11.709497663 Ry :2PP002: 2P* -8.114866533 Ry :2P 002: 2P -8.047551402 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507699450 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.875 0.000 0.000 -790.875 :1S 004: 1S -2844.631817621 Ry :2S 004: 2S -451.616009761 Ry :2PP004: 2P* -425.830311217 Ry :2P 004: 2P -395.464960772 Ry :3S 004: 3S -95.620922305 Ry :3PP004: 3P* -84.754959208 Ry :3P 004: 3P -78.836478374 Ry :3DD004: 3D* -59.814628424 Ry :3D 004: 3D -58.548471211 Ry :4S 004: 4S -18.327073282 Ry :4PP004: 4P* -14.330284902 Ry :4P 004: 4P -13.072548202 Ry :4DD004: 4D* -6.524208886 Ry :4D 004: 4D -6.306106333 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200699 0.000000 14883.117992 14889.318692 :RTO002: 2 12.226959 0.000000 2355.950037 2368.176996 :RTO003: 3 15.205214 0.000000 304.047035 319.252250 :RTO004: 4 321.398874 0.000000 350518.775091 350840.173964 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7201027 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667699 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055187 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188789 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435029 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7306528 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660840 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060953 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189266 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435676 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006386 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005161 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000369 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000515 :DIS : CHARGE DISTANCE ( 0.0006386 for atom 1 spin 1) 0.0003108 :BIG check (qbig,qrms,qtot) 0.213D-03 0.291D-03 0.311D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73668 DISTAN 0.0002106 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002935 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 185 :INFO : Reduction 0.9998 Expected 0.0068 Next 0.0066 All 0.9994 :INFO : Bounds 0.672D-01 0.200D+00 0.152D+02 0.672D-01 :DIRM : MEMORY 8/8 RESCALE 3.596 RED 1.000 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.672D-01 0.658D-02 :DIRP : |BROYD|= 0.841D-05 |PRATT|= 0.191D-03 ANGLE= 88.0 DEGREES :DIRB : |BROYD|= 0.179D-04 |PRATT|= 0.848D-03 ANGLE= 93.7 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7306444 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660850 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060966 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189271 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435692 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552734 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.488 0.000 0.000 49.488 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.515 0.000 0.000 127.515 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.488 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.515 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.488000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.515000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE581:581. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51484E+00 :EFG001: EFG = 1.61683 *10**21 V / m**2 V20 TOT/SRF= 1.40022 -0.07420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80841 0.00000 0.00000 -0.80841 0.00000 0.00000 0.00000 -0.80841 0.00000 0.00000 -0.80841 0.00000 0.00000 0.00000 1.61683 0.00000 0.00000 1.61683 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46951 *10**21 V / m**2 V20 TOT/SRF= -0.40660 -0.05035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23475 0.00000 0.00000 0.23475 0.00000 0.00000 0.00000 0.23475 0.00000 0.00000 0.23475 0.00000 0.00000 0.00000 -0.46951 0.00000 0.00000 -0.46951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66635E+00 :EFG003: EFG = 1.22360 *10**21 V / m**2 V20 TOT/SRF= 1.05967 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61180 0.00000 0.00000 -0.61180 0.00000 0.00000 0.00000 -0.61180 0.00000 0.00000 -0.61180 0.00000 0.00000 0.00000 1.22360 0.00000 0.00000 1.22360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10432E+00 :EFG004: EFG = 1.12835 *10**21 V / m**2 V20 TOT/SRF= 0.97718 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56417 0.00000 0.00000 -0.56417 0.00000 0.00000 0.00000 -0.56417 0.00000 0.00000 -0.56417 0.00000 0.00000 0.00000 1.12835 0.00000 0.00000 1.12835 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.961 0.000 0.000 449.961 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.405 0.000 0.000 918.405 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687427E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687427E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812374E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812374E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748244E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748244E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125326E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125326E-02 :DEN : DENSITY INTEGRALS = -15949.671346 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22522 -0.39696 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61746 0.22522 -0.84268 v5,v5c,v5x -1.21143 -0.39696 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35861 1.00383 -0.64522 v5,v5c,v5x 0.35861 1.00383 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3191251 -3.3191251 -3.3140210 -3.3140210 -3.3053578 :EIG00006: -3.3042107 -1.6913907 -1.6739516 -0.7677720 -0.6601518 :EIG00011: -0.5030727 -0.5030727 -0.4783846 -0.4680497 -0.4680497 :EIG00016: -0.3797087 -0.2203885 -0.1126058 0.2689578 0.3084008 :EIG00021: 0.3147845 0.3307213 0.3307213 0.3432582 0.3432582 :EIG00026: 0.3572263 0.4004682 0.4062556 0.4062556 0.4522728 :EIG00031: 0.4522728 0.5167387 0.5498847 0.5807037 0.5847546 :EIG00036: 0.5847546 0.6046386 0.7367837 0.7876407 0.8004892 :EIG00041: 0.8004892 0.8124906 0.8748285 0.8802467 0.8894183 :EIG00046: 0.8894183 0.8989259 0.8989259 0.9007488 0.9023755 :EIG00051: 0.9107574 0.9107574 0.9147534 0.9195513 0.9241166 :EIG00056: 0.9241166 0.9551576 0.9734856 1.0001622 1.0323934 :EIG00061: 1.0558574 1.0891504 1.1239654 1.1239654 1.1248384 :EIG00066: 1.1300063 1.1300063 1.2249292 1.2981455 1.2981455 :EIG00071: 1.3101918 1.3895677 1.4508813 1.4508813 1.4800904 :EIG00076: 1.5033823 1.5182590 1.5731390 1.6778754 1.6778754 :EIG00081: 1.7018557 1.7509932 1.7509932 1.9062992 1.9477121 :EIG00086: 1.9477121 1.9626342 1.9909728 1.9909728 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383766 0.448520 2.00000000 :BAN00029: 29 0.400492 0.452728 2.00000000 :BAN00030: 30 0.424947 0.462507 2.00000000 :BAN00031: 31 0.452273 0.477573 2.00000000 :BAN00032: 32 0.464196 0.522641 2.00000000 :BAN00033: 33 0.491388 0.549885 2.00000000 :BAN00034: 34 0.492650 0.585205 1.99863699 :BAN00035: 35 0.520808 0.585205 1.99743943 :BAN00036: 36 0.530139 0.599137 1.77814143 :BAN00037: 37 0.550445 0.707896 0.12067504 :BAN00038: 38 0.551902 0.738326 0.10510711 :BAN00039: 39 0.627293 0.788621 0.00000000 :BAN00040: 40 0.627719 0.800489 0.00000000 :BAN00041: 41 0.791502 0.876968 0.00000000 :BAN00042: 42 0.812491 0.878135 0.00000000 :BAN00043: 43 0.856702 0.884125 0.00000000 Energy to separate low and high energystates: 0.16482 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08351 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868296 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3769 6.1093 0.0247 2.0967 4.2802 0.0000 1.2468 1.2987 1.0853 2.4784 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2715 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3176 0.4107 6.0188 0.5060 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.717758 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906449 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6878 0.0984 0.0102 0.5634 1.1243 0.0000 0.0165 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1473 0.0178 -0.3343 0.0014 -1.4302 0.0004 -1.9301 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4130 1.6699 0.4120 0.0970 0.4997 0.0098 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.368754 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418879 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3252 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303179 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446306 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3481 0.3605 0.3463 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.127982 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.395281107 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2096826665 = 26.1179176419 sum_i Sigma_oo(i)*n(i)/2= 81.5681583063 *n/2= 81.5805605279 :EORB -0.642507251208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212947100 Ry :2S 001: 2S -59.140670956 Ry :2PP001: 2P* -50.842599746 Ry :2P 001: 2P -49.925200067 Ry :3S 001: 3S -5.806101646 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.471 0.000 0.000 -400.471 :1S 002: 1S -152.080276511 Ry :2S 002: 2S -11.709497169 Ry :2PP002: 2P* -8.114865985 Ry :2P 002: 2P -8.047550858 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507699493 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.889 0.000 0.000 -790.889 :1S 004: 1S -2844.631816671 Ry :2S 004: 2S -451.616008800 Ry :2PP004: 2P* -425.830310258 Ry :2P 004: 2P -395.464959812 Ry :3S 004: 3S -95.620921348 Ry :3PP004: 3P* -84.754958250 Ry :3P 004: 3P -78.836477418 Ry :3DD004: 3D* -59.814627465 Ry :3D 004: 3D -58.548470253 Ry :4S 004: 4S -18.327072420 Ry :4PP004: 4P* -14.330284049 Ry :4P 004: 4P -13.072547359 Ry :4DD004: 4D* -6.524208071 Ry :4D 004: 4D -6.306105522 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200701 0.000000 14883.117986 14889.318687 :RTO002: 2 12.226957 0.000000 2355.950032 2368.176989 :RTO003: 3 15.205214 0.000000 304.047036 319.252250 :RTO004: 4 321.398843 0.000000 350518.775087 350840.173930 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7201045 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667701 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055184 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188789 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435020 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7306444 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660850 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060966 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189271 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435692 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006389 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005175 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000371 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000531 :DIS : CHARGE DISTANCE ( 0.0006389 for atom 1 spin 1) 0.0003117 :BIG check (qbig,qrms,qtot) 0.213D-03 0.292D-03 0.312D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73667 DISTAN 0.0002108 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002936 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 186 :INFO : Reduction 1.0006 Expected 0.0066 Next 0.0065 All 1.0005 :INFO : Bounds 0.672D-01 0.200D+00 0.155D+02 0.672D-01 :DIRM : MEMORY 8/8 RESCALE 3.656 RED 1.001 PRED 0.007 NEXT 0.006 :INFO : DMIXM and Projections 0.672D-01 0.645D-02 :DIRP : |BROYD|= 0.264D-04 |PRATT|= 0.194D-03 ANGLE= 114.3 DEGREES :DIRB : |BROYD|= 0.681D-04 |PRATT|= 0.849D-03 ANGLE= 127.6 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7306571 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660811 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060971 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189262 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435670 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552734 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.490 0.000 0.000 49.490 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.516 0.000 0.000 127.516 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.490 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.516 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.490000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.516000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE582:582. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51484E+00 :EFG001: EFG = 1.61648 *10**21 V / m**2 V20 TOT/SRF= 1.39991 -0.07420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80824 0.00000 0.00000 -0.80824 0.00000 0.00000 0.00000 -0.80824 0.00000 0.00000 -0.80824 0.00000 0.00000 0.00000 1.61648 0.00000 0.00000 1.61648 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46951 *10**21 V / m**2 V20 TOT/SRF= -0.40661 -0.05035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23476 0.00000 0.00000 0.23476 0.00000 0.00000 0.00000 0.23476 0.00000 0.00000 0.23476 0.00000 0.00000 0.00000 -0.46951 0.00000 0.00000 -0.46951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66635E+00 :EFG003: EFG = 1.22361 *10**21 V / m**2 V20 TOT/SRF= 1.05968 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61181 0.00000 0.00000 -0.61181 0.00000 0.00000 0.00000 -0.61181 0.00000 0.00000 -0.61181 0.00000 0.00000 0.00000 1.22361 0.00000 0.00000 1.22361 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10432E+00 :EFG004: EFG = 1.12833 *10**21 V / m**2 V20 TOT/SRF= 0.97716 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56417 0.00000 0.00000 -0.56417 0.00000 0.00000 0.00000 -0.56417 0.00000 0.00000 -0.56417 0.00000 0.00000 0.00000 1.12833 0.00000 0.00000 1.12833 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.954 0.000 0.000 449.954 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.398 0.000 0.000 918.398 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687455E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687455E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812309E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812309E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748246E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748246E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125325E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125325E-02 :DEN : DENSITY INTEGRALS = -15949.671260 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22522 -0.39696 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61746 0.22522 -0.84268 v5,v5c,v5x -1.21143 -0.39696 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35861 1.00383 -0.64522 v5,v5c,v5x 0.35861 1.00383 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3191254 -3.3191254 -3.3140213 -3.3140213 -3.3053568 :EIG00006: -3.3042097 -1.6913910 -1.6739519 -0.7677719 -0.6601517 :EIG00011: -0.5030729 -0.5030729 -0.4783848 -0.4680499 -0.4680499 :EIG00016: -0.3797088 -0.2203881 -0.1126052 0.2689579 0.3084013 :EIG00021: 0.3147845 0.3307214 0.3307214 0.3432586 0.3432586 :EIG00026: 0.3572264 0.4004680 0.4062561 0.4062561 0.4522729 :EIG00031: 0.4522729 0.5167394 0.5498843 0.5807044 0.5847550 :EIG00036: 0.5847550 0.6046383 0.7367840 0.7876409 0.8004897 :EIG00041: 0.8004897 0.8124906 0.8748285 0.8802462 0.8894177 :EIG00046: 0.8894177 0.8989253 0.8989253 0.9007482 0.9023752 :EIG00051: 0.9107568 0.9107568 0.9147537 0.9195508 0.9241160 :EIG00056: 0.9241160 0.9551576 0.9734852 1.0001623 1.0323933 :EIG00061: 1.0558573 1.0891506 1.1239656 1.1239656 1.1248387 :EIG00066: 1.1300064 1.1300064 1.2249297 1.2981457 1.2981457 :EIG00071: 1.3101921 1.3895680 1.4508815 1.4508815 1.4800907 :EIG00076: 1.5033827 1.5182595 1.5731395 1.6778757 1.6778757 :EIG00081: 1.7018562 1.7509935 1.7509935 1.9062996 1.9477125 :EIG00086: 1.9477125 1.9626347 1.9909731 1.9909731 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383766 0.448520 2.00000000 :BAN00029: 29 0.400492 0.452728 2.00000000 :BAN00030: 30 0.424947 0.462508 2.00000000 :BAN00031: 31 0.452273 0.477573 2.00000000 :BAN00032: 32 0.464197 0.522642 2.00000000 :BAN00033: 33 0.491388 0.549884 2.00000000 :BAN00034: 34 0.492650 0.585205 1.99863718 :BAN00035: 35 0.520809 0.585205 1.99743983 :BAN00036: 36 0.530139 0.599138 1.77813800 :BAN00037: 37 0.550445 0.707896 0.12067647 :BAN00038: 38 0.551903 0.738326 0.10510853 :BAN00039: 39 0.627293 0.788621 0.00000000 :BAN00040: 40 0.627719 0.800490 0.00000000 :BAN00041: 41 0.791502 0.876968 0.00000000 :BAN00042: 42 0.812491 0.878135 0.00000000 :BAN00043: 43 0.856702 0.884124 0.00000000 Energy to separate low and high energystates: 0.16482 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08351 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868297 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3769 6.1093 0.0247 2.0967 4.2802 0.0000 1.2468 1.2987 1.0853 2.4784 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2715 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3176 0.4107 6.0188 0.5060 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.718091 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906448 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6878 0.0984 0.0102 0.5634 1.1243 0.0000 0.0165 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1473 0.0178 -0.3343 0.0014 -1.4302 0.0004 -1.9300 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4130 1.6699 0.4120 0.0970 0.4997 0.0098 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.368737 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418879 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3252 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303176 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446307 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3481 0.3605 0.3463 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.127986 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.395271304 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2096826665 = 26.1179176419 sum_i Sigma_oo(i)*n(i)/2= 81.5681583063 *n/2= 81.5805605279 :EORB -0.642507251208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212946998 Ry :2S 001: 2S -59.140670390 Ry :2PP001: 2P* -50.842599228 Ry :2P 001: 2P -49.925199545 Ry :3S 001: 3S -5.806101454 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.461 0.000 0.000 -400.461 :1S 002: 1S -152.080276704 Ry :2S 002: 2S -11.709496598 Ry :2PP002: 2P* -8.114865477 Ry :2P 002: 2P -8.047550347 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507699168 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.883 0.000 0.000 -790.883 :1S 004: 1S -2844.631818339 Ry :2S 004: 2S -451.616010362 Ry :2PP004: 2P* -425.830311845 Ry :2P 004: 2P -395.464961391 Ry :3S 004: 3S -95.620922687 Ry :3PP004: 3P* -84.754959600 Ry :3P 004: 3P -78.836478756 Ry :3DD004: 3D* -59.814628834 Ry :3D 004: 3D -58.548471618 Ry :4S 004: 4S -18.327073444 Ry :4PP004: 4P* -14.330285056 Ry :4P 004: 4P -13.072548343 Ry :4DD004: 4D* -6.524209004 Ry :4D 004: 4D -6.306106447 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200702 0.000000 14883.118007 14889.318709 :RTO002: 2 12.226954 0.000000 2355.950034 2368.176988 :RTO003: 3 15.205214 0.000000 304.047035 319.252250 :RTO004: 4 321.398886 0.000000 350518.775128 350840.174014 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7201019 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667716 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055171 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188789 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435032 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7306571 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660811 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060971 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189262 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435670 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006442 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005193 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000366 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000508 :DIS : CHARGE DISTANCE ( 0.0006442 for atom 1 spin 1) 0.0003127 :BIG check (qbig,qrms,qtot) 0.215D-03 0.293D-03 0.313D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73669 DISTAN 0.0002118 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002947 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 187 :INFO : Reduction 1.0043 Expected 0.0065 Next 0.0067 All 1.0037 :INFO : Bounds 0.669D-01 0.200D+00 0.149D+02 0.669D-01 :DIRM : MEMORY 8/8 RESCALE 3.796 RED 1.004 PRED 0.006 NEXT 0.007 :INFO : DMIXM and Projections 0.669D-01 0.672D-02 :DIRP : |BROYD|= 0.202D-04 |PRATT|= 0.202D-03 ANGLE= 62.6 DEGREES :DIRB : |BROYD|= 0.562D-04 |PRATT|= 0.851D-03 ANGLE= 39.8 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7306503 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660840 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060961 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189267 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435680 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552734 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.493 0.000 0.000 49.493 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.515 0.000 0.000 127.515 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.493 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.515 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.493000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.515000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE583:583. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51484E+00 :EFG001: EFG = 1.61663 *10**21 V / m**2 V20 TOT/SRF= 1.40004 -0.07420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80831 0.00000 0.00000 -0.80831 0.00000 0.00000 0.00000 -0.80831 0.00000 0.00000 -0.80831 0.00000 0.00000 0.00000 1.61663 0.00000 0.00000 1.61663 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46950 *10**21 V / m**2 V20 TOT/SRF= -0.40660 -0.05035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23475 0.00000 0.00000 0.23475 0.00000 0.00000 0.00000 0.23475 0.00000 0.00000 0.23475 0.00000 0.00000 0.00000 -0.46950 0.00000 0.00000 -0.46950 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66635E+00 :EFG003: EFG = 1.22360 *10**21 V / m**2 V20 TOT/SRF= 1.05967 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61180 0.00000 0.00000 -0.61180 0.00000 0.00000 0.00000 -0.61180 0.00000 0.00000 -0.61180 0.00000 0.00000 0.00000 1.22360 0.00000 0.00000 1.22360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10432E+00 :EFG004: EFG = 1.12830 *10**21 V / m**2 V20 TOT/SRF= 0.97714 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56415 0.00000 0.00000 -0.56415 0.00000 0.00000 0.00000 -0.56415 0.00000 0.00000 -0.56415 0.00000 0.00000 0.00000 1.12830 0.00000 0.00000 1.12830 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.961 0.000 0.000 449.961 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.404 0.000 0.000 918.404 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687423E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687423E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812357E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812357E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748246E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748246E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125326E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125326E-02 :DEN : DENSITY INTEGRALS = -15949.671283 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22522 -0.39696 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61746 0.22522 -0.84268 v5,v5c,v5x -1.21143 -0.39696 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35861 1.00383 -0.64522 v5,v5c,v5x 0.35861 1.00383 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3191253 -3.3191253 -3.3140212 -3.3140212 -3.3053571 :EIG00006: -3.3042100 -1.6913910 -1.6739518 -0.7677720 -0.6601518 :EIG00011: -0.5030729 -0.5030729 -0.4783848 -0.4680499 -0.4680499 :EIG00016: -0.3797088 -0.2203884 -0.1126056 0.2689578 0.3084010 :EIG00021: 0.3147845 0.3307213 0.3307213 0.3432584 0.3432584 :EIG00026: 0.3572263 0.4004680 0.4062559 0.4062559 0.4522728 :EIG00031: 0.4522728 0.5167391 0.5498845 0.5807041 0.5847549 :EIG00036: 0.5847549 0.6046384 0.7367838 0.7876408 0.8004894 :EIG00041: 0.8004894 0.8124905 0.8748284 0.8802463 0.8894179 :EIG00046: 0.8894179 0.8989255 0.8989255 0.9007484 0.9023752 :EIG00051: 0.9107569 0.9107569 0.9147535 0.9195509 0.9241162 :EIG00056: 0.9241162 0.9551575 0.9734853 1.0001622 1.0323933 :EIG00061: 1.0558573 1.0891505 1.1239654 1.1239654 1.1248385 :EIG00066: 1.1300063 1.1300063 1.2249293 1.2981456 1.2981456 :EIG00071: 1.3101919 1.3895678 1.4508813 1.4508813 1.4800905 :EIG00076: 1.5033825 1.5182592 1.5731392 1.6778756 1.6778756 :EIG00081: 1.7018559 1.7509933 1.7509933 1.9062994 1.9477122 :EIG00086: 1.9477122 1.9626344 1.9909729 1.9909729 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383766 0.448520 2.00000000 :BAN00029: 29 0.400492 0.452728 2.00000000 :BAN00030: 30 0.424947 0.462508 2.00000000 :BAN00031: 31 0.452273 0.477573 2.00000000 :BAN00032: 32 0.464196 0.522641 2.00000000 :BAN00033: 33 0.491388 0.549884 2.00000000 :BAN00034: 34 0.492650 0.585205 1.99863705 :BAN00035: 35 0.520809 0.585205 1.99743955 :BAN00036: 36 0.530139 0.599137 1.77813928 :BAN00037: 37 0.550445 0.707896 0.12067600 :BAN00038: 38 0.551902 0.738326 0.10510812 :BAN00039: 39 0.627293 0.788621 0.00000000 :BAN00040: 40 0.627719 0.800489 0.00000000 :BAN00041: 41 0.791502 0.876968 0.00000000 :BAN00042: 42 0.812491 0.878135 0.00000000 :BAN00043: 43 0.856702 0.884124 0.00000000 Energy to separate low and high energystates: 0.16482 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08351 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868296 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3769 6.1093 0.0247 2.0967 4.2802 0.0000 1.2468 1.2987 1.0853 2.4784 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2715 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3176 0.4107 6.0188 0.5060 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.717998 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906449 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6878 0.0984 0.0102 0.5634 1.1243 0.0000 0.0165 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1473 0.0178 -0.3343 0.0014 -1.4302 0.0004 -1.9301 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4130 1.6699 0.4120 0.0970 0.4997 0.0098 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.368749 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418879 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3252 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303178 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446307 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3481 0.3605 0.3463 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.127984 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.395278301 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2096826665 = 26.1179176419 sum_i Sigma_oo(i)*n(i)/2= 81.5681583063 *n/2= 81.5805605279 :EORB -0.642507251208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212947054 Ry :2S 001: 2S -59.140670843 Ry :2PP001: 2P* -50.842599639 Ry :2P 001: 2P -49.925199960 Ry :3S 001: 3S -5.806101560 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.470 0.000 0.000 -400.470 :1S 002: 1S -152.080276645 Ry :2S 002: 2S -11.709497146 Ry :2PP002: 2P* -8.114865975 Ry :2P 002: 2P -8.047550847 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507699366 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.889 0.000 0.000 -790.889 :1S 004: 1S -2844.631817611 Ry :2S 004: 2S -451.616009700 Ry :2PP004: 2P* -425.830311168 Ry :2P 004: 2P -395.464960719 Ry :3S 004: 3S -95.620922148 Ry :3PP004: 3P* -84.754959055 Ry :3P 004: 3P -78.836478217 Ry :3DD004: 3D* -59.814628280 Ry :3D 004: 3D -58.548471066 Ry :4S 004: 4S -18.327073053 Ry :4PP004: 4P* -14.330284673 Ry :4P 004: 4P -13.072547971 Ry :4DD004: 4D* -6.524208656 Ry :4D 004: 4D -6.306106102 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200700 0.000000 14883.117999 14889.318699 :RTO002: 2 12.226957 0.000000 2355.950031 2368.176988 :RTO003: 3 15.205214 0.000000 304.047036 319.252250 :RTO004: 4 321.398867 0.000000 350518.775126 350840.173993 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7201035 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667701 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055183 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188788 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435028 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7306503 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660840 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060961 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189267 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435680 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006397 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005172 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000370 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000517 :DIS : CHARGE DISTANCE ( 0.0006397 for atom 1 spin 1) 0.0003114 :BIG check (qbig,qrms,qtot) 0.213D-03 0.292D-03 0.311D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73668 DISTAN 0.0002110 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002936 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 188 :INFO : Reduction 0.9961 Expected 0.0067 Next 0.0042 All 0.9962 :INFO : Bounds 0.672D-01 0.200D+00 0.237D+02 0.672D-01 :DIRM : MEMORY 8/8 RESCALE 3.879 RED 0.996 PRED 0.007 NEXT 0.004 :INFO : DMIXM and Projections 0.672D-01 0.422D-02 :DIRP : |BROYD|= 0.335D-04 |PRATT|= 0.206D-03 ANGLE= 126.5 DEGREES :DIRB : |BROYD|= 0.134D-03 |PRATT|= 0.852D-03 ANGLE= 156.4 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7306465 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660807 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061003 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189272 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435686 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552734 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.491 0.000 0.000 49.491 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.515 0.000 0.000 127.515 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.491 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.515 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.491000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.515000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE584:584. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51484E+00 :EFG001: EFG = 1.61684 *10**21 V / m**2 V20 TOT/SRF= 1.40022 -0.07420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80842 0.00000 0.00000 -0.80842 0.00000 0.00000 0.00000 -0.80842 0.00000 0.00000 -0.80842 0.00000 0.00000 0.00000 1.61684 0.00000 0.00000 1.61684 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46954 *10**21 V / m**2 V20 TOT/SRF= -0.40663 -0.05035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23477 0.00000 0.00000 0.23477 0.00000 0.00000 0.00000 0.23477 0.00000 0.00000 0.23477 0.00000 0.00000 0.00000 -0.46954 0.00000 0.00000 -0.46954 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66635E+00 :EFG003: EFG = 1.22362 *10**21 V / m**2 V20 TOT/SRF= 1.05969 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61181 0.00000 0.00000 -0.61181 0.00000 0.00000 0.00000 -0.61181 0.00000 0.00000 -0.61181 0.00000 0.00000 0.00000 1.22362 0.00000 0.00000 1.22362 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10432E+00 :EFG004: EFG = 1.12849 *10**21 V / m**2 V20 TOT/SRF= 0.97730 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56425 0.00000 0.00000 -0.56425 0.00000 0.00000 0.00000 -0.56425 0.00000 0.00000 -0.56425 0.00000 0.00000 0.00000 1.12849 0.00000 0.00000 1.12849 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.974 0.000 0.000 449.974 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.377 0.000 0.000 918.377 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687505E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687505E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812284E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812284E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748243E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748243E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125327E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125327E-02 :DEN : DENSITY INTEGRALS = -15949.671361 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22522 -0.39696 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61746 0.22522 -0.84268 v5,v5c,v5x -1.21144 -0.39696 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35861 1.00383 -0.64522 v5,v5c,v5x 0.35861 1.00383 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3191258 -3.3191258 -3.3140217 -3.3140217 -3.3053589 :EIG00006: -3.3042118 -1.6913902 -1.6739511 -0.7677709 -0.6601505 :EIG00011: -0.5030721 -0.5030721 -0.4783841 -0.4680492 -0.4680492 :EIG00016: -0.3797082 -0.2203892 -0.1126061 0.2689581 0.3084005 :EIG00021: 0.3147856 0.3307223 0.3307223 0.3432572 0.3432572 :EIG00026: 0.3572264 0.4004671 0.4062549 0.4062549 0.4522739 :EIG00031: 0.4522739 0.5167376 0.5498837 0.5807033 0.5847535 :EIG00036: 0.5847535 0.6046379 0.7367839 0.7876407 0.8004888 :EIG00041: 0.8004888 0.8124908 0.8748279 0.8802471 0.8894185 :EIG00046: 0.8894185 0.8989260 0.8989260 0.9007490 0.9023758 :EIG00051: 0.9107575 0.9107575 0.9147533 0.9195516 0.9241168 :EIG00056: 0.9241168 0.9551583 0.9734854 1.0001628 1.0323933 :EIG00061: 1.0558580 1.0891501 1.1239654 1.1239654 1.1248391 :EIG00066: 1.1300063 1.1300063 1.2249297 1.2981458 1.2981458 :EIG00071: 1.3101920 1.3895678 1.4508813 1.4508813 1.4800898 :EIG00076: 1.5033816 1.5182592 1.5731397 1.6778750 1.6778750 :EIG00081: 1.7018551 1.7509938 1.7509938 1.9062992 1.9477125 :EIG00086: 1.9477125 1.9626341 1.9909725 1.9909725 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383767 0.448519 2.00000000 :BAN00029: 29 0.400491 0.452729 2.00000000 :BAN00030: 30 0.424948 0.462507 2.00000000 :BAN00031: 31 0.452274 0.477572 2.00000000 :BAN00032: 32 0.464195 0.522640 2.00000000 :BAN00033: 33 0.491387 0.549884 2.00000000 :BAN00034: 34 0.492649 0.585204 1.99863785 :BAN00035: 35 0.520807 0.585204 1.99744147 :BAN00036: 36 0.530138 0.599137 1.77813821 :BAN00037: 37 0.550445 0.707896 0.12067546 :BAN00038: 38 0.551902 0.738326 0.10510702 :BAN00039: 39 0.627292 0.788620 0.00000000 :BAN00040: 40 0.627719 0.800489 0.00000000 :BAN00041: 41 0.791501 0.876969 0.00000000 :BAN00042: 42 0.812491 0.878135 0.00000000 :BAN00043: 43 0.856702 0.884125 0.00000000 Energy to separate low and high energystates: 0.16482 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08351 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868303 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3769 6.1093 0.0247 2.0967 4.2802 0.0000 1.2468 1.2987 1.0853 2.4784 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2715 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3176 0.4107 6.0188 0.5060 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.717594 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906446 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6878 0.0984 0.0102 0.5634 1.1243 0.0000 0.0165 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1473 0.0178 -0.3343 0.0014 -1.4302 0.0004 -1.9300 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4130 1.6699 0.4120 0.0970 0.4997 0.0098 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.368710 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418877 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3252 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303181 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446306 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3481 0.3605 0.3463 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.128032 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.395286676 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2096826665 = 26.1179176419 sum_i Sigma_oo(i)*n(i)/2= 81.5681583063 *n/2= 81.5805605279 :EORB -0.642507251208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212945781 Ry :2S 001: 2S -59.140669610 Ry :2PP001: 2P* -50.842598370 Ry :2P 001: 2P -49.925198695 Ry :3S 001: 3S -5.806102318 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.475 0.000 0.000 -400.475 :1S 002: 1S -152.080275789 Ry :2S 002: 2S -11.709496149 Ry :2PP002: 2P* -8.114864989 Ry :2P 002: 2P -8.047549860 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507698036 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.863 0.000 0.000 -790.863 :1S 004: 1S -2844.631817193 Ry :2S 004: 2S -451.616009284 Ry :2PP004: 2P* -425.830310746 Ry :2P 004: 2P -395.464960299 Ry :3S 004: 3S -95.620921785 Ry :3PP004: 3P* -84.754958691 Ry :3P 004: 3P -78.836477854 Ry :3DD004: 3D* -59.814627910 Ry :3D 004: 3D -58.548470696 Ry :4S 004: 4S -18.327072606 Ry :4PP004: 4P* -14.330284218 Ry :4P 004: 4P -13.072547505 Ry :4DD004: 4D* -6.524208165 Ry :4D 004: 4D -6.306105608 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200714 0.000000 14883.117919 14889.318633 :RTO002: 2 12.226950 0.000000 2355.950037 2368.176986 :RTO003: 3 15.205213 0.000000 304.047036 319.252249 :RTO004: 4 321.398872 0.000000 350518.775008 350840.173880 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7201001 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667774 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055154 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188770 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435019 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7306465 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660807 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061003 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189272 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435686 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006506 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005238 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000387 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000534 :DIS : CHARGE DISTANCE ( 0.0006506 for atom 1 spin 1) 0.0003166 :BIG check (qbig,qrms,qtot) 0.217D-03 0.296D-03 0.317D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73667 DISTAN 0.0002131 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002971 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 189 :INFO : Reduction 1.0111 Expected 0.0042 Next 0.0045 All 1.0121 :INFO : Bounds 0.664D-01 0.200D+00 0.220D+02 0.664D-01 :DIRM : MEMORY 8/8 RESCALE 3.878 RED 1.011 PRED 0.004 NEXT 0.005 :INFO : DMIXM and Projections 0.664D-01 0.455D-02 :DIRP : |BROYD|= 0.970D-05 |PRATT|= 0.206D-03 ANGLE= 47.2 DEGREES :DIRB : |BROYD|= 0.413D-04 |PRATT|= 0.852D-03 ANGLE= 21.5 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7306482 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660816 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060990 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189270 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435684 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552735 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.499 0.000 0.000 49.499 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.514 0.000 0.000 127.514 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.499 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.514 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.499000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.514000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE585:585. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51484E+00 :EFG001: EFG = 1.61680 *10**21 V / m**2 V20 TOT/SRF= 1.40019 -0.07420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80840 0.00000 0.00000 -0.80840 0.00000 0.00000 0.00000 -0.80840 0.00000 0.00000 -0.80840 0.00000 0.00000 0.00000 1.61680 0.00000 0.00000 1.61680 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46953 *10**21 V / m**2 V20 TOT/SRF= -0.40662 -0.05035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23476 0.00000 0.00000 0.23476 0.00000 0.00000 0.00000 0.23476 0.00000 0.00000 0.23476 0.00000 0.00000 0.00000 -0.46953 0.00000 0.00000 -0.46953 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66635E+00 :EFG003: EFG = 1.22362 *10**21 V / m**2 V20 TOT/SRF= 1.05968 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61181 0.00000 0.00000 -0.61181 0.00000 0.00000 0.00000 -0.61181 0.00000 0.00000 -0.61181 0.00000 0.00000 0.00000 1.22362 0.00000 0.00000 1.22362 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10432E+00 :EFG004: EFG = 1.12843 *10**21 V / m**2 V20 TOT/SRF= 0.97725 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56422 0.00000 0.00000 -0.56422 0.00000 0.00000 0.00000 -0.56422 0.00000 0.00000 -0.56422 0.00000 0.00000 0.00000 1.12843 0.00000 0.00000 1.12843 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.971 0.000 0.000 449.971 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.390 0.000 0.000 918.390 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687479E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687479E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812309E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812309E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748244E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748244E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125328E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125328E-02 :DEN : DENSITY INTEGRALS = -15949.671302 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22522 -0.39696 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61746 0.22522 -0.84268 v5,v5c,v5x -1.21144 -0.39696 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35861 1.00383 -0.64522 v5,v5c,v5x 0.35861 1.00383 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3191255 -3.3191255 -3.3140214 -3.3140214 -3.3053584 :EIG00006: -3.3042113 -1.6913906 -1.6739514 -0.7677714 -0.6601511 :EIG00011: -0.5030724 -0.5030724 -0.4783844 -0.4680495 -0.4680495 :EIG00016: -0.3797085 -0.2203889 -0.1126060 0.2689580 0.3084007 :EIG00021: 0.3147851 0.3307218 0.3307218 0.3432576 0.3432576 :EIG00026: 0.3572263 0.4004675 0.4062551 0.4062551 0.4522734 :EIG00031: 0.4522734 0.5167381 0.5498841 0.5807035 0.5847539 :EIG00036: 0.5847539 0.6046382 0.7367839 0.7876407 0.8004890 :EIG00041: 0.8004890 0.8124906 0.8748281 0.8802466 0.8894181 :EIG00046: 0.8894181 0.8989257 0.8989257 0.9007486 0.9023755 :EIG00051: 0.9107571 0.9107571 0.9147533 0.9195512 0.9241164 :EIG00056: 0.9241164 0.9551580 0.9734852 1.0001625 1.0323932 :EIG00061: 1.0558577 1.0891502 1.1239654 1.1239654 1.1248388 :EIG00066: 1.1300062 1.1300062 1.2249295 1.2981457 1.2981457 :EIG00071: 1.3101919 1.3895678 1.4508813 1.4508813 1.4800900 :EIG00076: 1.5033819 1.5182592 1.5731395 1.6778752 1.6778752 :EIG00081: 1.7018554 1.7509936 1.7509936 1.9062993 1.9477124 :EIG00086: 1.9477124 1.9626342 1.9909726 1.9909726 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383766 0.448519 2.00000000 :BAN00029: 29 0.400491 0.452728 2.00000000 :BAN00030: 30 0.424947 0.462507 2.00000000 :BAN00031: 31 0.452273 0.477572 2.00000000 :BAN00032: 32 0.464196 0.522640 2.00000000 :BAN00033: 33 0.491387 0.549884 2.00000000 :BAN00034: 34 0.492649 0.585204 1.99863758 :BAN00035: 35 0.520808 0.585204 1.99744083 :BAN00036: 36 0.530138 0.599137 1.77813895 :BAN00037: 37 0.550445 0.707896 0.12067545 :BAN00038: 38 0.551902 0.738326 0.10510718 :BAN00039: 39 0.627293 0.788620 0.00000000 :BAN00040: 40 0.627719 0.800489 0.00000000 :BAN00041: 41 0.791502 0.876968 0.00000000 :BAN00042: 42 0.812491 0.878135 0.00000000 :BAN00043: 43 0.856702 0.884125 0.00000000 Energy to separate low and high energystates: 0.16482 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08351 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868301 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3769 6.1093 0.0247 2.0967 4.2802 0.0000 1.2468 1.2987 1.0853 2.4784 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2715 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3176 0.4107 6.0188 0.5060 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.717672 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906447 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6878 0.0984 0.0102 0.5634 1.1243 0.0000 0.0165 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1473 0.0178 -0.3343 0.0014 -1.4302 0.0004 -1.9300 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4130 1.6699 0.4120 0.0970 0.4997 0.0098 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.368722 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418878 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3252 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303179 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446306 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3481 0.3605 0.3463 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.128018 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.395287341 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2096826665 = 26.1179176419 sum_i Sigma_oo(i)*n(i)/2= 81.5681583063 *n/2= 81.5805605279 :EORB -0.642507251208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212945948 Ry :2S 001: 2S -59.140669849 Ry :2PP001: 2P* -50.842598609 Ry :2P 001: 2P -49.925198934 Ry :3S 001: 3S -5.806102032 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.474 0.000 0.000 -400.474 :1S 002: 1S -152.080276140 Ry :2S 002: 2S -11.709496511 Ry :2PP002: 2P* -8.114865350 Ry :2P 002: 2P -8.047550222 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507698855 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.875 0.000 0.000 -790.875 :1S 004: 1S -2844.631817786 Ry :2S 004: 2S -451.616009852 Ry :2PP004: 2P* -425.830311322 Ry :2P 004: 2P -395.464960872 Ry :3S 004: 3S -95.620922286 Ry :3PP004: 3P* -84.754959195 Ry :3P 004: 3P -78.836478354 Ry :3DD004: 3D* -59.814628421 Ry :3D 004: 3D -58.548471206 Ry :4S 004: 4S -18.327073029 Ry :4PP004: 4P* -14.330284638 Ry :4P 004: 4P -13.072547922 Ry :4DD004: 4D* -6.524208575 Ry :4D 004: 4D -6.306106016 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200710 0.000000 14883.117945 14889.318654 :RTO002: 2 12.226952 0.000000 2355.950035 2368.176987 :RTO003: 3 15.205214 0.000000 304.047036 319.252250 :RTO004: 4 321.398876 0.000000 350518.775076 350840.173952 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7201007 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667749 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055163 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188780 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435022 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7306482 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660816 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060990 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189270 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435684 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006474 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005217 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000378 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000530 :DIS : CHARGE DISTANCE ( 0.0006474 for atom 1 spin 1) 0.0003150 :BIG check (qbig,qrms,qtot) 0.216D-03 0.295D-03 0.315D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73667 DISTAN 0.0002124 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002960 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 190 :INFO : Reduction 0.9965 Expected 0.0045 Next 0.2689 All 0.9963 :INFO : Bounds 0.666D-01 0.200D+00 0.372D+00 0.666D-01 :DIRM : MEMORY 8/8 RESCALE 3.945 RED 0.996 PRED 0.005 NEXT 0.269 :INFO : DMIXM and Projections 0.666D-01 0.269D+00 :DIRP : |BROYD|= 0.237D-02 |PRATT|= 0.210D-03 ANGLE= 44.1 DEGREES :DIRB : |BROYD|= 0.102D-01 |PRATT|= 0.853D-03 ANGLE= 20.9 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7309722 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662959 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057882 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189037 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435261 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552735 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.497 0.000 0.000 49.497 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.515 0.000 0.000 127.515 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.497 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.515 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.497000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.515000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE586:586. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51507E+00 :EFG001: EFG = 1.61020 *10**21 V / m**2 V20 TOT/SRF= 1.39447 -0.07415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80510 0.00000 0.00000 -0.80510 0.00000 0.00000 0.00000 -0.80510 0.00000 0.00000 -0.80510 0.00000 0.00000 0.00000 1.61020 0.00000 0.00000 1.61020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.46732 *10**21 V / m**2 V20 TOT/SRF= -0.40471 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23366 0.00000 0.00000 0.23366 0.00000 0.00000 0.00000 0.23366 0.00000 0.00000 0.23366 0.00000 0.00000 0.00000 -0.46732 0.00000 0.00000 -0.46732 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66625E+00 :EFG003: EFG = 1.22274 *10**21 V / m**2 V20 TOT/SRF= 1.05892 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61137 0.00000 0.00000 -0.61137 0.00000 0.00000 0.00000 -0.61137 0.00000 0.00000 -0.61137 0.00000 0.00000 0.00000 1.22274 0.00000 0.00000 1.22274 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10425E+00 :EFG004: EFG = 1.11520 *10**21 V / m**2 V20 TOT/SRF= 0.96580 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55760 0.00000 0.00000 -0.55760 0.00000 0.00000 0.00000 -0.55760 0.00000 0.00000 -0.55760 0.00000 0.00000 0.00000 1.11520 0.00000 0.00000 1.11520 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.735 0.000 0.000 448.735 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.780 0.000 0.000 920.780 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681410E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681410E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818479E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818479E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748460E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748460E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125375E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125375E-02 :DEN : DENSITY INTEGRALS = -15949.659945 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22510 -0.39680 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61758 0.22510 -0.84268 v5,v5c,v5x -1.21128 -0.39680 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35864 1.00386 -0.64522 v5,v5c,v5x 0.35864 1.00386 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190690 -3.3190690 -3.3139655 -3.3139655 -3.3052584 :EIG00006: -3.3041114 -1.6914603 -1.6740195 -0.7678654 -0.6602598 :EIG00011: -0.5031438 -0.5031438 -0.4784461 -0.4681177 -0.4681177 :EIG00016: -0.3797675 -0.2203282 -0.1125699 0.2689325 0.3084343 :EIG00021: 0.3146891 0.3306422 0.3306422 0.3433436 0.3433436 :EIG00026: 0.3572239 0.4005614 0.4063272 0.4063272 0.4521804 :EIG00031: 0.4521804 0.5168325 0.5499660 0.5807489 0.5848537 :EIG00036: 0.5848537 0.6047006 0.7367639 0.7876376 0.8005230 :EIG00041: 0.8005230 0.8124596 0.8748821 0.8801694 0.8893495 :EIG00046: 0.8893495 0.8988638 0.8988638 0.9006842 0.9023150 :EIG00051: 0.9106924 0.9106924 0.9147670 0.9194761 0.9240484 :EIG00056: 0.9240484 0.9550922 0.9734552 1.0001024 1.0323706 :EIG00061: 1.0557900 1.0891726 1.1239623 1.1239623 1.1247856 :EIG00066: 1.1299923 1.1299923 1.2248996 1.2981193 1.2981193 :EIG00071: 1.3101793 1.3895684 1.4508769 1.4508769 1.4801413 :EIG00076: 1.5034397 1.5182575 1.5730944 1.6779111 1.6779111 :EIG00081: 1.7019145 1.7509505 1.7509505 1.9063065 1.9476898 :EIG00086: 1.9476898 1.9626494 1.9910019 1.9910019 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383721 0.448592 2.00000000 :BAN00029: 29 0.400585 0.452654 2.00000000 :BAN00030: 30 0.424886 0.462588 2.00000000 :BAN00031: 31 0.452180 0.477665 2.00000000 :BAN00032: 32 0.464283 0.522735 2.00000000 :BAN00033: 33 0.491424 0.549966 2.00000000 :BAN00034: 34 0.492741 0.585301 1.99856776 :BAN00035: 35 0.520904 0.585301 1.99727281 :BAN00036: 36 0.530209 0.599166 1.77838199 :BAN00037: 37 0.550502 0.707919 0.12065148 :BAN00038: 38 0.551966 0.738313 0.10512595 :BAN00039: 39 0.627364 0.788640 0.00000000 :BAN00040: 40 0.627790 0.800523 0.00000000 :BAN00041: 41 0.791529 0.876897 0.00000000 :BAN00042: 42 0.812460 0.878072 0.00000000 :BAN00043: 43 0.856664 0.884071 0.00000000 Energy to separate low and high energystates: 0.16492 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08355 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65488 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867720 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3768 6.1088 0.0247 2.0967 4.2802 0.0000 1.2467 1.2987 1.0854 2.4779 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3175 0.4107 6.0183 0.5060 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.733922 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906691 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0984 0.0102 0.5636 1.1244 0.0000 0.0165 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1472 0.0178 -0.3345 0.0014 -1.4305 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4131 1.6702 0.4120 0.0970 0.4998 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.372056 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419022 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3116 0.3252 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302777 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446383 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3482 0.3605 0.3463 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.123873 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.394978636 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2096826665 = 26.1179176419 sum_i Sigma_oo(i)*n(i)/2= 81.5681583063 *n/2= 81.5805605279 :EORB -0.642507251208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213037264 Ry :2S 001: 2S -59.140760014 Ry :2PP001: 2P* -50.842691457 Ry :2P 001: 2P -49.925291474 Ry :3S 001: 3S -5.806041181 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.912 0.000 0.000 -399.912 :1S 002: 1S -152.080385629 Ry :2S 002: 2S -11.709595484 Ry :2PP002: 2P* -8.114965293 Ry :2P 002: 2P -8.047650066 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507824020 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 793.104 0.000 0.000 -793.104 :1S 004: 1S -2844.631919211 Ry :2S 004: 2S -451.616105308 Ry :2PP004: 2P* -425.830408302 Ry :2P 004: 2P -395.465057324 Ry :3S 004: 3S -95.621003232 Ry :3PP004: 3P* -84.755040827 Ry :3P 004: 3P -78.836559313 Ry :3DD004: 3D* -59.814711361 Ry :3D 004: 3D -58.548553898 Ry :4S 004: 4S -18.327143566 Ry :4PP004: 4P* -14.330355061 Ry :4P 004: 4P -13.072618052 Ry :4DD004: 4D* -6.524278529 Ry :4D 004: 4D -6.306175899 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199679 0.000000 14883.124327 14889.324006 :RTO002: 2 12.227560 0.000000 2355.949807 2368.177367 :RTO003: 3 15.205328 0.000000 304.047053 319.252381 :RTO004: 4 321.399263 0.000000 350518.787620 350840.186883 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7203336 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661939 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057601 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190219 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435790 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7309722 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662959 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057882 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189037 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435261 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001700 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000375 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000989 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000579 :DIS : CHARGE DISTANCE ( 0.0001700 for atom 1 spin 1) 0.0000911 :BIG check (qbig,qrms,qtot) 0.567D-04 0.737D-04 0.911D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73707 DISTAN 0.0001093 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0000608 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 191 :INFO : Reduction 0.3916 Expected 0.2689 Next 0.9955 All 0.2319 :INFO : Bounds 0.133D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.653 RED 0.392 PRED 0.269 NEXT 0.995 :INFO : DMIXM and Projections 0.100D+00 0.995D+00 :DIRP : |BROYD|= 0.143D-03 |PRATT|= 0.151D-03 ANGLE= 13.8 DEGREES :DIRB : |BROYD|= 0.368D-03 |PRATT|= 0.297D-03 ANGLE= 27.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7309695 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662881 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057807 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189154 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435310 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552621 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.823 0.000 0.000 48.823 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.676 0.000 0.000 127.676 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.823 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.676 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.823000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.676000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE587:587. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51506E+00 :EFG001: EFG = 1.61017 *10**21 V / m**2 V20 TOT/SRF= 1.39445 -0.07413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80508 0.00000 0.00000 -0.80508 0.00000 0.00000 0.00000 -0.80508 0.00000 0.00000 -0.80508 0.00000 0.00000 0.00000 1.61017 0.00000 0.00000 1.61017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.46685 *10**21 V / m**2 V20 TOT/SRF= -0.40431 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23343 0.00000 0.00000 0.23343 0.00000 0.00000 0.00000 0.23343 0.00000 0.00000 0.23343 0.00000 0.00000 0.00000 -0.46685 0.00000 0.00000 -0.46685 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66626E+00 :EFG003: EFG = 1.22303 *10**21 V / m**2 V20 TOT/SRF= 1.05917 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61151 0.00000 0.00000 -0.61151 0.00000 0.00000 0.00000 -0.61151 0.00000 0.00000 -0.61151 0.00000 0.00000 0.00000 1.22303 0.00000 0.00000 1.22303 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10425E+00 :EFG004: EFG = 1.11642 *10**21 V / m**2 V20 TOT/SRF= 0.96685 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55821 0.00000 0.00000 -0.55821 0.00000 0.00000 0.00000 -0.55821 0.00000 0.00000 -0.55821 0.00000 0.00000 0.00000 1.11642 0.00000 0.00000 1.11642 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.605 0.000 0.000 448.605 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.291 0.000 0.000 920.291 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681249E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681249E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818734E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818734E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748468E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748468E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125395E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125395E-02 :DEN : DENSITY INTEGRALS = -15949.660642 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22512 -0.39680 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22512 -0.84268 v5,v5c,v5x -1.21128 -0.39680 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35864 1.00386 -0.64522 v5,v5c,v5x 0.35864 1.00386 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190726 -3.3190726 -3.3139691 -3.3139691 -3.3052633 :EIG00006: -3.3041163 -1.6914546 -1.6740141 -0.7678524 -0.6602425 :EIG00011: -0.5031380 -0.5031380 -0.4784412 -0.4681125 -0.4681125 :EIG00016: -0.3797605 -0.2203329 -0.1125778 0.2689364 0.3084281 :EIG00021: 0.3147021 0.3306538 0.3306538 0.3433380 0.3433380 :EIG00026: 0.3572274 0.4005576 0.4063225 0.4063225 0.4521953 :EIG00031: 0.4521953 0.5168263 0.5499626 0.5807427 0.5848492 :EIG00036: 0.5848492 0.6046969 0.7367628 0.7876368 0.8005168 :EIG00041: 0.8005168 0.8124606 0.8748800 0.8801767 0.8893554 :EIG00046: 0.8893554 0.8988690 0.8988690 0.9006892 0.9023184 :EIG00051: 0.9106981 0.9106981 0.9147673 0.9194817 0.9240547 :EIG00056: 0.9240547 0.9550955 0.9734593 1.0001051 1.0323728 :EIG00061: 1.0557939 1.0891732 1.1239616 1.1239616 1.1247863 :EIG00066: 1.1299952 1.1299952 1.2249014 1.2981200 1.2981200 :EIG00071: 1.3101821 1.3895677 1.4508757 1.4508757 1.4801355 :EIG00076: 1.5034333 1.5182526 1.5730957 1.6779104 1.6779104 :EIG00081: 1.7019135 1.7509533 1.7509533 1.9063040 1.9476887 :EIG00086: 1.9476887 1.9626501 1.9910005 1.9910005 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383730 0.448591 2.00000000 :BAN00029: 29 0.400581 0.452665 2.00000000 :BAN00030: 30 0.424896 0.462584 2.00000000 :BAN00031: 31 0.452195 0.477661 2.00000000 :BAN00032: 32 0.464278 0.522729 2.00000000 :BAN00033: 33 0.491419 0.549963 2.00000000 :BAN00034: 34 0.492738 0.585297 1.99856591 :BAN00035: 35 0.520899 0.585297 1.99726853 :BAN00036: 36 0.530204 0.599160 1.77840001 :BAN00037: 37 0.550497 0.707915 0.12064548 :BAN00038: 38 0.551962 0.738311 0.10512006 :BAN00039: 39 0.627359 0.788636 0.00000000 :BAN00040: 40 0.627785 0.800517 0.00000000 :BAN00041: 41 0.791523 0.876904 0.00000000 :BAN00042: 42 0.812461 0.878077 0.00000000 :BAN00043: 43 0.856667 0.884075 0.00000000 Energy to separate low and high energystates: 0.16491 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08355 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65424 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869200 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3766 6.1104 0.0246 2.0965 4.2801 0.0000 1.2472 1.3032 1.0853 2.4747 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4009 0.3172 0.4111 6.0199 0.5059 0.0196 0.4420 :VZZ001: EFG INSIDE SPHERE 1 = 1.914337 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906345 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6876 0.0984 0.0102 0.5633 1.1243 0.0000 0.0166 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3346 0.0014 -1.4305 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4127 1.6698 0.4119 0.0970 0.4997 0.0098 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.364373 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418883 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.300861 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446235 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3569 0.2883 0.3480 0.3604 0.3462 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.103637 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.396447584 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2317767993 = 26.1210253819 sum_i Sigma_oo(i)*n(i)/2= 81.5874452027 *n/2= 81.5595737533 :EORB -0.636174474072 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213034247 Ry :2S 001: 2S -59.140759078 Ry :2PP001: 2P* -50.842690186 Ry :2P 001: 2P -49.925290236 Ry :3S 001: 3S -5.806045038 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.801 0.000 0.000 -399.801 :1S 002: 1S -152.080409365 Ry :2S 002: 2S -11.709612506 Ry :2PP002: 2P* -8.114982857 Ry :2P 002: 2P -8.047667603 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507794633 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.671 0.000 0.000 -792.671 :1S 004: 1S -2844.631906723 Ry :2S 004: 2S -451.616093977 Ry :2PP004: 2P* -425.830396715 Ry :2P 004: 2P -395.465045828 Ry :3S 004: 3S -95.620994071 Ry :3PP004: 3P* -84.755031561 Ry :3P 004: 3P -78.836550152 Ry :3DD004: 3D* -59.814701913 Ry :3D 004: 3D -58.548544488 Ry :4S 004: 4S -18.327136342 Ry :4PP004: 4P* -14.330347887 Ry :4P 004: 4P -13.072610960 Ry :4DD004: 4D* -6.524271575 Ry :4D 004: 4D -6.306168971 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202758 0.000000 14883.123950 14889.326708 :RTO002: 2 12.228036 0.000000 2355.949898 2368.177934 :RTO003: 3 15.205284 0.000000 304.047042 319.252326 :RTO004: 4 321.398500 0.000000 350518.786412 350840.184912 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7186403 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8676738 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9054140 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188828 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434307 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7309695 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662881 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057807 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189154 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435310 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011404 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003234 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000262 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000835 :DIS : CHARGE DISTANCE ( 0.0011404 for atom 1 spin 1) 0.0003934 :BIG check (qbig,qrms,qtot) 0.380D-03 0.420D-03 0.393D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73703 DISTAN 0.0002530 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0004287 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 192 :INFO : Reduction 5.2493 Expected 0.9955 Next 0.1611 All 6.1800 :INFO : Bounds 0.502D-01 0.200D+00 0.621D+00 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.684 RED 5.249 PRED 0.995 NEXT 0.161 :INFO : DMIXM and Projections 0.502D-01 0.161D+00 :DIRP : |BROYD|= 0.764D-04 |PRATT|= 0.176D-03 ANGLE= 93.2 DEGREES :DIRB : |BROYD|= 0.148D-03 |PRATT|= 0.920D-03 ANGLE= 93.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7309728 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662945 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057815 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189094 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435282 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547872 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.804 0.000 0.000 48.804 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.620 0.000 0.000 127.620 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.804 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.620 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.804000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.620000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE588:588. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51507E+00 :EFG001: EFG = 1.61020 *10**21 V / m**2 V20 TOT/SRF= 1.39448 -0.07414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80510 0.00000 0.00000 -0.80510 0.00000 0.00000 0.00000 -0.80510 0.00000 0.00000 -0.80510 0.00000 0.00000 0.00000 1.61020 0.00000 0.00000 1.61020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.46706 *10**21 V / m**2 V20 TOT/SRF= -0.40449 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23353 0.00000 0.00000 0.23353 0.00000 0.00000 0.00000 0.23353 0.00000 0.00000 0.23353 0.00000 0.00000 0.00000 -0.46706 0.00000 0.00000 -0.46706 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66625E+00 :EFG003: EFG = 1.22287 *10**21 V / m**2 V20 TOT/SRF= 1.05904 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61144 0.00000 0.00000 -0.61144 0.00000 0.00000 0.00000 -0.61144 0.00000 0.00000 -0.61144 0.00000 0.00000 0.00000 1.22287 0.00000 0.00000 1.22287 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10425E+00 :EFG004: EFG = 1.11569 *10**21 V / m**2 V20 TOT/SRF= 0.96621 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55784 0.00000 0.00000 -0.55784 0.00000 0.00000 0.00000 -0.55784 0.00000 0.00000 -0.55784 0.00000 0.00000 0.00000 1.11569 0.00000 0.00000 1.11569 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.656 0.000 0.000 448.656 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.558 0.000 0.000 920.558 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681280E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681280E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818670E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818670E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748465E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748465E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125386E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125386E-02 :DEN : DENSITY INTEGRALS = -15949.660213 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39680 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22511 -0.84268 v5,v5c,v5x -1.21128 -0.39680 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35864 1.00386 -0.64522 v5,v5c,v5x 0.35864 1.00386 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190693 -3.3190693 -3.3139658 -3.3139658 -3.3052593 :EIG00006: -3.3041122 -1.6914583 -1.6740176 -0.7678599 -0.6602523 :EIG00011: -0.5031417 -0.5031417 -0.4784443 -0.4681159 -0.4681159 :EIG00016: -0.3797647 -0.2203298 -0.1125734 0.2689343 0.3084317 :EIG00021: 0.3146946 0.3306472 0.3306472 0.3433420 0.3433420 :EIG00026: 0.3572258 0.4005612 0.4063258 0.4063258 0.4521868 :EIG00031: 0.4521868 0.5168308 0.5499660 0.5807465 0.5848529 :EIG00036: 0.5848529 0.6047003 0.7367631 0.7876373 0.8005205 :EIG00041: 0.8005205 0.8124597 0.8748821 0.8801722 0.8893517 :EIG00046: 0.8893517 0.8988656 0.8988656 0.9006859 0.9023160 :EIG00051: 0.9106944 0.9106944 0.9147673 0.9194780 0.9240508 :EIG00056: 0.9240508 0.9550930 0.9734569 1.0001031 1.0323714 :EIG00061: 1.0557912 1.0891732 1.1239619 1.1239619 1.1247854 :EIG00066: 1.1299936 1.1299936 1.2249002 1.2981194 1.2981194 :EIG00071: 1.3101805 1.3895681 1.4508763 1.4508763 1.4801391 :EIG00076: 1.5034371 1.5182551 1.5730946 1.6779112 1.6779112 :EIG00081: 1.7019147 1.7509514 1.7509514 1.9063053 1.9476890 :EIG00086: 1.9476890 1.9626499 1.9910015 1.9910015 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383725 0.448592 2.00000000 :BAN00029: 29 0.400585 0.452659 2.00000000 :BAN00030: 30 0.424891 0.462587 2.00000000 :BAN00031: 31 0.452187 0.477665 2.00000000 :BAN00032: 32 0.464282 0.522734 2.00000000 :BAN00033: 33 0.491422 0.549966 2.00000000 :BAN00034: 34 0.492741 0.585301 1.99856592 :BAN00035: 35 0.520903 0.585301 1.99726850 :BAN00036: 36 0.530208 0.599164 1.77839444 :BAN00037: 37 0.550501 0.707918 0.12064803 :BAN00038: 38 0.551965 0.738312 0.10512311 :BAN00039: 39 0.627363 0.788638 0.00000000 :BAN00040: 40 0.627789 0.800520 0.00000000 :BAN00041: 41 0.791527 0.876899 0.00000000 :BAN00042: 42 0.812460 0.878074 0.00000000 :BAN00043: 43 0.856665 0.884073 0.00000000 Energy to separate low and high energystates: 0.16492 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08355 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65424 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869190 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3766 6.1104 0.0246 2.0965 4.2801 0.0000 1.2472 1.3032 1.0853 2.4747 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4009 0.3172 0.4111 6.0199 0.5059 0.0196 0.4420 :VZZ001: EFG INSIDE SPHERE 1 = 1.914605 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906338 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6876 0.0984 0.0102 0.5633 1.1243 0.0000 0.0166 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1472 0.0178 -0.3346 0.0014 -1.4305 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4127 1.6698 0.4119 0.0970 0.4997 0.0098 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.364361 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418903 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.300829 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446235 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3569 0.2883 0.3480 0.3604 0.3462 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.103667 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.396485515 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2317767993 = 26.1210253819 sum_i Sigma_oo(i)*n(i)/2= 81.5874452027 *n/2= 81.5595737533 :EORB -0.636174474072 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213035427 Ry :2S 001: 2S -59.140759211 Ry :2PP001: 2P* -50.842690507 Ry :2P 001: 2P -49.925290538 Ry :3S 001: 3S -5.806041641 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.850 0.000 0.000 -399.850 :1S 002: 1S -152.080398630 Ry :2S 002: 2S -11.709604950 Ry :2PP002: 2P* -8.114975046 Ry :2P 002: 2P -8.047659804 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507810585 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.909 0.000 0.000 -792.909 :1S 004: 1S -2844.631914115 Ry :2S 004: 2S -451.616100731 Ry :2PP004: 2P* -425.830403612 Ry :2P 004: 2P -395.465052674 Ry :3S 004: 3S -95.620999597 Ry :3PP004: 3P* -84.755037146 Ry :3P 004: 3P -78.836555678 Ry :3DD004: 3D* -59.814707602 Ry :3D 004: 3D -58.548550155 Ry :4S 004: 4S -18.327140789 Ry :4PP004: 4P* -14.330352308 Ry :4P 004: 4P -13.072615336 Ry :4DD004: 4D* -6.524275878 Ry :4D 004: 4D -6.306173261 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202744 0.000000 14883.124189 14889.326933 :RTO002: 2 12.228012 0.000000 2355.949852 2368.177864 :RTO003: 3 15.205313 0.000000 304.047048 319.252360 :RTO004: 4 321.398501 0.000000 350518.787120 350840.185621 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7186316 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8676641 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9054074 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189034 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434308 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7309728 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662945 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057815 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189094 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435282 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011338 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003296 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000119 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000820 :DIS : CHARGE DISTANCE ( 0.0011338 for atom 1 spin 1) 0.0003894 :BIG check (qbig,qrms,qtot) 0.378D-03 0.418D-03 0.389D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73705 DISTAN 0.0002536 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0004285 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 193 :INFO : Reduction 1.0010 Expected 0.1611 Next 0.1022 All 0.9996 :INFO : Bounds 0.502D-01 0.200D+00 0.978D+00 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.716 RED 1.001 PRED 0.161 NEXT 0.102 :INFO : DMIXM and Projections 0.502D-01 0.102D+00 :DIRP : |BROYD|= 0.519D-03 |PRATT|= 0.178D-03 ANGLE= 85.0 DEGREES :DIRB : |BROYD|= 0.102D-02 |PRATT|= 0.920D-03 ANGLE= 87.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7309590 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662538 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057759 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189437 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435471 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547871 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.806 0.000 0.000 48.806 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.649 0.000 0.000 127.649 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.806 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.649 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.806000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.649000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE589:589. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51504E+00 :EFG001: EFG = 1.60961 *10**21 V / m**2 V20 TOT/SRF= 1.39396 -0.07406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80480 0.00000 0.00000 -0.80480 0.00000 0.00000 0.00000 -0.80480 0.00000 0.00000 -0.80480 0.00000 0.00000 0.00000 1.60961 0.00000 0.00000 1.60961 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46561 *10**21 V / m**2 V20 TOT/SRF= -0.40323 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23280 0.00000 0.00000 0.23280 0.00000 0.00000 0.00000 0.23280 0.00000 0.00000 0.23280 0.00000 0.00000 0.00000 -0.46561 0.00000 0.00000 -0.46561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66629E+00 :EFG003: EFG = 1.22394 *10**21 V / m**2 V20 TOT/SRF= 1.05996 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61197 0.00000 0.00000 -0.61197 0.00000 0.00000 0.00000 -0.61197 0.00000 0.00000 -0.61197 0.00000 0.00000 0.00000 1.22394 0.00000 0.00000 1.22394 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10426E+00 :EFG004: EFG = 1.12061 *10**21 V / m**2 V20 TOT/SRF= 0.97048 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56031 0.00000 0.00000 -0.56031 0.00000 0.00000 0.00000 -0.56031 0.00000 0.00000 -0.56031 0.00000 0.00000 0.00000 1.12061 0.00000 0.00000 1.12061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.284 0.000 0.000 448.284 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.954 0.000 0.000 918.954 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680983E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680983E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819184E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819184E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748476E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748476E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125434E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125434E-02 :DEN : DENSITY INTEGRALS = -15949.662907 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22516 -0.39680 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61752 0.22516 -0.84268 v5,v5c,v5x -1.21129 -0.39680 -0.81449 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35863 1.00386 -0.64523 v5,v5c,v5x 0.35863 1.00386 -0.64523 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190854 -3.3190854 -3.3139819 -3.3139819 -3.3052791 :EIG00006: -3.3041321 -1.6914372 -1.6739975 -0.7678182 -0.6601983 :EIG00011: -0.5031206 -0.5031206 -0.4784261 -0.4680966 -0.4680966 :EIG00016: -0.3797412 -0.2203465 -0.1125987 0.2689458 0.3084111 :EIG00021: 0.3147355 0.3306838 0.3306838 0.3433205 0.3433205 :EIG00026: 0.3572349 0.4005434 0.4063077 0.4063077 0.4522335 :EIG00031: 0.4522335 0.5168070 0.5499494 0.5807248 0.5848337 :EIG00036: 0.5848337 0.6046834 0.7367602 0.7876352 0.8004997 :EIG00041: 0.8004997 0.8124646 0.8748724 0.8801985 0.8893734 :EIG00046: 0.8893734 0.8988852 0.8988852 0.9007053 0.9023298 :EIG00051: 0.9107158 0.9107158 0.9147685 0.9194992 0.9240736 :EIG00056: 0.9240736 0.9551062 0.9734714 1.0001142 1.0323790 :EIG00061: 1.0558063 1.0891738 1.1239599 1.1239599 1.1247893 :EIG00066: 1.1300033 1.1300033 1.2249068 1.2981225 1.2981225 :EIG00071: 1.3101889 1.3895662 1.4508728 1.4508728 1.4801190 :EIG00076: 1.5034154 1.5182404 1.5731008 1.6779075 1.6779075 :EIG00081: 1.7019097 1.7509609 1.7509609 1.9062971 1.9476863 :EIG00086: 1.9476863 1.9626515 1.9909959 1.9909959 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383752 0.448587 2.00000000 :BAN00029: 29 0.400567 0.452690 2.00000000 :BAN00030: 30 0.424922 0.462570 2.00000000 :BAN00031: 31 0.452233 0.477647 2.00000000 :BAN00032: 32 0.464262 0.522711 2.00000000 :BAN00033: 33 0.491406 0.549949 2.00000000 :BAN00034: 34 0.492724 0.585283 1.99856339 :BAN00035: 35 0.520884 0.585283 1.99726292 :BAN00036: 36 0.530188 0.599145 1.77842966 :BAN00037: 37 0.550483 0.707902 0.12063139 :BAN00038: 38 0.551947 0.738307 0.10510484 :BAN00039: 39 0.627345 0.788624 0.00000000 :BAN00040: 40 0.627771 0.800500 0.00000000 :BAN00041: 41 0.791507 0.876923 0.00000000 :BAN00042: 42 0.812465 0.878093 0.00000000 :BAN00043: 43 0.856675 0.884088 0.00000000 Energy to separate low and high energystates: 0.16490 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08353 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65423 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869223 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3766 6.1104 0.0246 2.0965 4.2801 0.0000 1.2472 1.3032 1.0853 2.4747 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2715 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4009 0.3172 0.4111 6.0199 0.5059 0.0196 0.4420 :VZZ001: EFG INSIDE SPHERE 1 = 1.913445 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906385 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6876 0.0984 0.0102 0.5634 1.1243 0.0000 0.0166 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3346 0.0014 -1.4304 0.0004 -1.9303 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4127 1.6698 0.4119 0.0970 0.4997 0.0098 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.364499 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418791 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4928 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3114 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.300997 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446233 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3569 0.2882 0.3480 0.3605 0.3462 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.103422 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.396225599 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2317767993 = 26.1210253819 sum_i Sigma_oo(i)*n(i)/2= 81.5874452027 *n/2= 81.5595737533 :EORB -0.636174474072 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213021962 Ry :2S 001: 2S -59.140752781 Ry :2PP001: 2P* -50.842682835 Ry :2P 001: 2P -49.925282986 Ry :3S 001: 3S -5.806058099 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.503 0.000 0.000 -399.503 :1S 002: 1S -152.080466041 Ry :2S 002: 2S -11.709651395 Ry :2PP002: 2P* -8.115023176 Ry :2P 002: 2P -8.047707854 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507723020 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.473 0.000 0.000 -791.473 :1S 004: 1S -2844.631868418 Ry :2S 004: 2S -451.616059208 Ry :2PP004: 2P* -425.830361153 Ry :2P 004: 2P -395.465010544 Ry :3S 004: 3S -95.620966142 Ry :3PP004: 3P* -84.755003299 Ry :3P 004: 3P -78.836522222 Ry :3DD004: 3D* -59.814673074 Ry :3D 004: 3D -58.548515768 Ry :4S 004: 4S -18.327114384 Ry :4PP004: 4P* -14.330326073 Ry :4P 004: 4P -13.072589392 Ry :4DD004: 4D* -6.524250404 Ry :4D 004: 4D -6.306147878 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202821 0.000000 14883.122598 14889.325419 :RTO002: 2 12.228161 0.000000 2355.950160 2368.178321 :RTO003: 3 15.205154 0.000000 304.047016 319.252170 :RTO004: 4 321.398439 0.000000 350518.782403 350840.180842 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7186993 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8676977 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9054542 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187909 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434290 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7309590 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662538 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057759 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189437 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435471 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011573 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002859 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001339 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000929 :DIS : CHARGE DISTANCE ( 0.0011573 for atom 1 spin 1) 0.0004175 :BIG check (qbig,qrms,qtot) 0.386D-03 0.425D-03 0.417D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73688 DISTAN 0.0002530 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0004289 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 194 :INFO : Reduction 0.9993 Expected 0.1022 Next 0.0635 All 1.0009 :INFO : Bounds 0.502D-01 0.200D+00 0.158D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.749 RED 0.999 PRED 0.102 NEXT 0.063 :INFO : DMIXM and Projections 0.502D-01 0.635D-01 :DIRP : |BROYD|= 0.275D-03 |PRATT|= 0.179D-03 ANGLE= 98.8 DEGREES :DIRB : |BROYD|= 0.497D-03 |PRATT|= 0.920D-03 ANGLE= 94.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7309657 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662324 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057849 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189424 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435574 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547875 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.781 0.000 0.000 48.781 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.481 0.000 0.000 127.481 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.781 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.481 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.781000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.481000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE590:590. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51504E+00 :EFG001: EFG = 1.60876 *10**21 V / m**2 V20 TOT/SRF= 1.39323 -0.07403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80438 0.00000 0.00000 -0.80438 0.00000 0.00000 0.00000 -0.80438 0.00000 0.00000 -0.80438 0.00000 0.00000 0.00000 1.60876 0.00000 0.00000 1.60876 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46488 *10**21 V / m**2 V20 TOT/SRF= -0.40259 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23244 0.00000 0.00000 0.23244 0.00000 0.00000 0.00000 0.23244 0.00000 0.00000 0.23244 0.00000 0.00000 0.00000 -0.46488 0.00000 0.00000 -0.46488 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66629E+00 :EFG003: EFG = 1.22454 *10**21 V / m**2 V20 TOT/SRF= 1.06048 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61227 0.00000 0.00000 -0.61227 0.00000 0.00000 0.00000 -0.61227 0.00000 0.00000 -0.61227 0.00000 0.00000 0.00000 1.22454 0.00000 0.00000 1.22454 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10427E+00 :EFG004: EFG = 1.12341 *10**21 V / m**2 V20 TOT/SRF= 0.97290 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56170 0.00000 0.00000 -0.56170 0.00000 0.00000 0.00000 -0.56170 0.00000 0.00000 -0.56170 0.00000 0.00000 0.00000 1.12341 0.00000 0.00000 1.12341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.095 0.000 0.000 448.095 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.676 0.000 0.000 918.676 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680859E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680859E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819407E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819407E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748461E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748461E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125427E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125427E-02 :DEN : DENSITY INTEGRALS = -15949.663818 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22516 -0.39679 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61752 0.22516 -0.84268 v5,v5c,v5x -1.21128 -0.39679 -0.81449 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35863 1.00386 -0.64523 v5,v5c,v5x 0.35863 1.00386 -0.64523 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190818 -3.3190818 -3.3139782 -3.3139782 -3.3052752 :EIG00006: -3.3041281 -1.6914345 -1.6739947 -0.7678201 -0.6602023 :EIG00011: -0.5031189 -0.5031189 -0.4784234 -0.4680947 -0.4680947 :EIG00016: -0.3797405 -0.2203458 -0.1125998 0.2689447 0.3084103 :EIG00021: 0.3147319 0.3306816 0.3306816 0.3433200 0.3433200 :EIG00026: 0.3572343 0.4005459 0.4063072 0.4063072 0.4522306 :EIG00031: 0.4522306 0.5168068 0.5499524 0.5807237 0.5848353 :EIG00036: 0.5848353 0.6046864 0.7367588 0.7876359 0.8004991 :EIG00041: 0.8004991 0.8124647 0.8748766 0.8802017 0.8893763 :EIG00046: 0.8893763 0.8988886 0.8988886 0.9007087 0.9023321 :EIG00051: 0.9107196 0.9107196 0.9147712 0.9195019 0.9240768 :EIG00056: 0.9240768 0.9551067 0.9734739 1.0001141 1.0323788 :EIG00061: 1.0558068 1.0891734 1.1239594 1.1239594 1.1247866 :EIG00066: 1.1300041 1.1300041 1.2249073 1.2981215 1.2981215 :EIG00071: 1.3101869 1.3895672 1.4508729 1.4508729 1.4801185 :EIG00076: 1.5034134 1.5182391 1.5731012 1.6779076 1.6779076 :EIG00081: 1.7019131 1.7509592 1.7509592 1.9062956 1.9476848 :EIG00086: 1.9476848 1.9626523 1.9909960 1.9909960 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383751 0.448589 2.00000000 :BAN00029: 29 0.400570 0.452688 2.00000000 :BAN00030: 30 0.424920 0.462571 2.00000000 :BAN00031: 31 0.452231 0.477649 2.00000000 :BAN00032: 32 0.464263 0.522711 2.00000000 :BAN00033: 33 0.491405 0.549952 2.00000000 :BAN00034: 34 0.492726 0.585284 1.99856014 :BAN00035: 35 0.520886 0.585284 1.99725519 :BAN00036: 36 0.530189 0.599143 1.77845301 :BAN00037: 37 0.550483 0.707901 0.12062849 :BAN00038: 38 0.551948 0.738306 0.10510317 :BAN00039: 39 0.627348 0.788623 0.00000000 :BAN00040: 40 0.627774 0.800499 0.00000000 :BAN00041: 41 0.791507 0.876926 0.00000000 :BAN00042: 42 0.812465 0.878096 0.00000000 :BAN00043: 43 0.856677 0.884091 0.00000000 Energy to separate low and high energystates: 0.16490 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08353 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65423 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869196 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3766 6.1104 0.0246 2.0965 4.2801 0.0000 1.2472 1.3032 1.0853 2.4747 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2715 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3172 0.4111 6.0199 0.5059 0.0196 0.4420 :VZZ001: EFG INSIDE SPHERE 1 = 1.913863 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906396 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6877 0.0984 0.0102 0.5634 1.1243 0.0000 0.0166 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3346 0.0014 -1.4304 0.0004 -1.9303 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4127 1.6699 0.4119 0.0970 0.4997 0.0098 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.364545 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418805 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1815 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3114 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.300946 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446224 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3569 0.2882 0.3480 0.3604 0.3462 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.103375 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.396182833 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2317767993 = 26.1210253819 sum_i Sigma_oo(i)*n(i)/2= 81.5874452027 *n/2= 81.5595737533 :EORB -0.636174474072 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213003144 Ry :2S 001: 2S -59.140736620 Ry :2PP001: 2P* -50.842666154 Ry :2P 001: 2P -49.925266357 Ry :3S 001: 3S -5.806053810 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.331 0.000 0.000 -399.331 :1S 002: 1S -152.080477851 Ry :2S 002: 2S -11.709655698 Ry :2PP002: 2P* -8.115028078 Ry :2P 002: 2P -8.047712729 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507732614 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.191 0.000 0.000 -791.191 :1S 004: 1S -2844.631855553 Ry :2S 004: 2S -451.616048060 Ry :2PP004: 2P* -425.830349605 Ry :2P 004: 2P -395.464999136 Ry :3S 004: 3S -95.620958529 Ry :3PP004: 3P* -84.754995516 Ry :3P 004: 3P -78.836514607 Ry :3DD004: 3D* -59.814664987 Ry :3D 004: 3D -58.548507742 Ry :4S 004: 4S -18.327109616 Ry :4PP004: 4P* -14.330321361 Ry :4P 004: 4P -13.072584785 Ry :4DD004: 4D* -6.524245943 Ry :4D 004: 4D -6.306143449 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202845 0.000000 14883.121718 14889.324564 :RTO002: 2 12.228163 0.000000 2355.950295 2368.178458 :RTO003: 3 15.205177 0.000000 304.047022 319.252198 :RTO004: 4 321.398260 0.000000 350518.779914 350840.178174 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7187227 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8676705 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9054652 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188045 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434200 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7309657 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662324 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057849 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189424 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435574 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011354 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002858 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001172 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001021 :DIS : CHARGE DISTANCE ( 0.0011354 for atom 1 spin 1) 0.0004101 :BIG check (qbig,qrms,qtot) 0.378D-03 0.418D-03 0.410D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73678 DISTAN 0.0002571 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0004251 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 195 :INFO : Reduction 1.0038 Expected 0.0635 Next 0.0403 All 0.9922 :INFO : Bounds 0.506D-01 0.200D+00 0.248D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 3.779 RED 1.004 PRED 0.063 NEXT 0.040 :INFO : DMIXM and Projections 0.506D-01 0.403D-01 :DIRP : |BROYD|= 0.261D-03 |PRATT|= 0.185D-03 ANGLE= 103.8 DEGREES :DIRB : |BROYD|= 0.469D-03 |PRATT|= 0.920D-03 ANGLE= 98.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7309780 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662104 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057970 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189372 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435663 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547867 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.764 0.000 0.000 48.764 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.485 0.000 0.000 127.485 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.764 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.485 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.764000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.485000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE591:591. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51504E+00 :EFG001: EFG = 1.60796 *10**21 V / m**2 V20 TOT/SRF= 1.39253 -0.07399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80398 0.00000 0.00000 -0.80398 0.00000 0.00000 0.00000 -0.80398 0.00000 0.00000 -0.80398 0.00000 0.00000 0.00000 1.60796 0.00000 0.00000 1.60796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46418 *10**21 V / m**2 V20 TOT/SRF= -0.40199 -0.05018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23209 0.00000 0.00000 0.23209 0.00000 0.00000 0.00000 0.23209 0.00000 0.00000 0.23209 0.00000 0.00000 0.00000 -0.46418 0.00000 0.00000 -0.46418 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66628E+00 :EFG003: EFG = 1.22512 *10**21 V / m**2 V20 TOT/SRF= 1.06099 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61256 0.00000 0.00000 -0.61256 0.00000 0.00000 0.00000 -0.61256 0.00000 0.00000 -0.61256 0.00000 0.00000 0.00000 1.22512 0.00000 0.00000 1.22512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10427E+00 :EFG004: EFG = 1.12611 *10**21 V / m**2 V20 TOT/SRF= 0.97524 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56306 0.00000 0.00000 -0.56306 0.00000 0.00000 0.00000 -0.56306 0.00000 0.00000 -0.56306 0.00000 0.00000 0.00000 1.12611 0.00000 0.00000 1.12611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.938 0.000 0.000 447.938 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.540 0.000 0.000 918.540 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680745E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680745E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819642E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819642E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748446E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748446E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125416E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125416E-02 :DEN : DENSITY INTEGRALS = -15949.664231 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22515 -0.39678 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61753 0.22515 -0.84268 v5,v5c,v5x -1.21127 -0.39678 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35863 1.00386 -0.64523 v5,v5c,v5x 0.35863 1.00386 -0.64523 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190801 -3.3190801 -3.3139766 -3.3139766 -3.3052729 :EIG00006: -3.3041259 -1.6914339 -1.6739938 -0.7678268 -0.6602125 :EIG00011: -0.5031193 -0.5031193 -0.4784225 -0.4680946 -0.4680946 :EIG00016: -0.3797424 -0.2203435 -0.1125983 0.2689417 0.3084109 :EIG00021: 0.3147236 0.3306752 0.3306752 0.3433201 0.3433201 :EIG00026: 0.3572318 0.4005476 0.4063075 0.4063075 0.4522222 :EIG00031: 0.4522222 0.5168063 0.5499539 0.5807228 0.5848365 :EIG00036: 0.5848365 0.6046877 0.7367574 0.7876362 0.8004992 :EIG00041: 0.8004992 0.8124642 0.8748803 0.8802021 0.8893769 :EIG00046: 0.8893769 0.8988900 0.8988900 0.9007101 0.9023329 :EIG00051: 0.9107212 0.9107212 0.9147737 0.9195024 0.9240775 :EIG00056: 0.9240775 0.9551059 0.9734745 1.0001128 1.0323773 :EIG00061: 1.0558058 1.0891723 1.1239589 1.1239589 1.1247833 :EIG00066: 1.1300037 1.1300037 1.2249069 1.2981199 1.2981199 :EIG00071: 1.3101835 1.3895685 1.4508732 1.4508732 1.4801192 :EIG00076: 1.5034135 1.5182392 1.5731012 1.6779076 1.6779076 :EIG00081: 1.7019169 1.7509562 1.7509562 1.9062944 1.9476835 :EIG00086: 1.9476835 1.9626529 1.9909964 1.9909964 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383745 0.448590 2.00000000 :BAN00029: 29 0.400571 0.452682 2.00000000 :BAN00030: 30 0.424914 0.462571 2.00000000 :BAN00031: 31 0.452222 0.477650 2.00000000 :BAN00032: 32 0.464264 0.522710 2.00000000 :BAN00033: 33 0.491404 0.549954 2.00000000 :BAN00034: 34 0.492727 0.585285 1.99855761 :BAN00035: 35 0.520887 0.585285 1.99724910 :BAN00036: 36 0.530189 0.599142 1.77846696 :BAN00037: 37 0.550484 0.707901 0.12062543 :BAN00038: 38 0.551948 0.738305 0.10510090 :BAN00039: 39 0.627349 0.788623 0.00000000 :BAN00040: 40 0.627775 0.800499 0.00000000 :BAN00041: 41 0.791507 0.876926 0.00000000 :BAN00042: 42 0.812464 0.878096 0.00000000 :BAN00043: 43 0.856678 0.884092 0.00000000 Energy to separate low and high energystates: 0.16490 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08353 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65423 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869192 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3766 6.1104 0.0246 2.0965 4.2801 0.0000 1.2473 1.3032 1.0853 2.4746 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2715 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3172 0.4111 6.0199 0.5059 0.0196 0.4420 :VZZ001: EFG INSIDE SPHERE 1 = 1.914267 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906395 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6877 0.0984 0.0102 0.5634 1.1243 0.0000 0.0166 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3346 0.0014 -1.4304 0.0004 -1.9303 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4127 1.6699 0.4119 0.0970 0.4997 0.0098 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.364548 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418831 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1815 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3114 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.300864 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446213 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3569 0.2882 0.3480 0.3604 0.3462 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.103398 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000002 :SUM : SUM OF EIGENVALUES = -40.396258412 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2317767993 = 26.1210253819 sum_i Sigma_oo(i)*n(i)/2= 81.5874452027 *n/2= 81.5595737533 :EORB -0.636174474072 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212991141 Ry :2S 001: 2S -59.140726139 Ry :2PP001: 2P* -50.842655350 Ry :2P 001: 2P -49.925255586 Ry :3S 001: 3S -5.806051637 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.187 0.000 0.000 -399.187 :1S 002: 1S -152.080482395 Ry :2S 002: 2S -11.709654492 Ry :2PP002: 2P* -8.115027330 Ry :2P 002: 2P -8.047711961 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507752866 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.032 0.000 0.000 -791.032 :1S 004: 1S -2844.631847300 Ry :2S 004: 2S -451.616041187 Ry :2PP004: 2P* -425.830342403 Ry :2P 004: 2P -395.464992049 Ry :3S 004: 3S -95.620954588 Ry :3PP004: 3P* -84.754991435 Ry :3P 004: 3P -78.836510662 Ry :3DD004: 3D* -59.814660652 Ry :3D 004: 3D -58.548503457 Ry :4S 004: 4S -18.327107821 Ry :4PP004: 4P* -14.330319596 Ry :4P 004: 4P -13.072583088 Ry :4DD004: 4D* -6.524244319 Ry :4D 004: 4D -6.306141844 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202871 0.000000 14883.120932 14889.323803 :RTO002: 2 12.228142 0.000000 2355.950413 2368.178555 :RTO003: 3 15.205218 0.000000 304.047032 319.252251 :RTO004: 4 321.398081 0.000000 350518.777586 350840.175667 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7187140 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8676662 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9054639 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188311 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434084 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7309780 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8662104 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057970 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189372 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435663 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011368 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002995 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000855 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001140 :DIS : CHARGE DISTANCE ( 0.0011368 for atom 1 spin 1) 0.0004090 :BIG check (qbig,qrms,qtot) 0.379D-03 0.419D-03 0.409D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73668 DISTAN 0.0002631 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0004255 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 196 :INFO : Reduction 1.0121 Expected 0.0403 Next 0.0202 All 1.0018 :INFO : Bounds 0.505D-01 0.200D+00 0.494D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 3.806 RED 1.012 PRED 0.040 NEXT 0.020 :INFO : DMIXM and Projections 0.505D-01 0.202D-01 :DIRP : |BROYD|= 0.183D-03 |PRATT|= 0.190D-03 ANGLE= 107.1 DEGREES :DIRB : |BROYD|= 0.329D-03 |PRATT|= 0.921D-03 ANGLE= 105.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7309888 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661926 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058064 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189361 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435704 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547857 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.751 0.000 0.000 48.751 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.508 0.000 0.000 127.508 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.751 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.508 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.751000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.508000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE592:592. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51503E+00 :EFG001: EFG = 1.60740 *10**21 V / m**2 V20 TOT/SRF= 1.39205 -0.07397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80370 0.00000 0.00000 -0.80370 0.00000 0.00000 0.00000 -0.80370 0.00000 0.00000 -0.80370 0.00000 0.00000 0.00000 1.60740 0.00000 0.00000 1.60740 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46365 *10**21 V / m**2 V20 TOT/SRF= -0.40153 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23183 0.00000 0.00000 0.23183 0.00000 0.00000 0.00000 0.23183 0.00000 0.00000 0.23183 0.00000 0.00000 0.00000 -0.46365 0.00000 0.00000 -0.46365 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66628E+00 :EFG003: EFG = 1.22554 *10**21 V / m**2 V20 TOT/SRF= 1.06135 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61277 0.00000 0.00000 -0.61277 0.00000 0.00000 0.00000 -0.61277 0.00000 0.00000 -0.61277 0.00000 0.00000 0.00000 1.22554 0.00000 0.00000 1.22554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10427E+00 :EFG004: EFG = 1.12809 *10**21 V / m**2 V20 TOT/SRF= 0.97695 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56404 0.00000 0.00000 -0.56404 0.00000 0.00000 0.00000 -0.56404 0.00000 0.00000 -0.56404 0.00000 0.00000 0.00000 1.12809 0.00000 0.00000 1.12809 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.869 0.000 0.000 447.869 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.408 0.000 0.000 918.408 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680633E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680633E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819868E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819868E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748447E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748447E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125415E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125415E-02 :DEN : DENSITY INTEGRALS = -15949.663960 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22515 -0.39677 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61753 0.22515 -0.84268 v5,v5c,v5x -1.21127 -0.39677 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00386 -0.64523 v5,v5c,v5x 0.35862 1.00386 -0.64523 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190870 -3.3190870 -3.3139834 -3.3139834 -3.3052786 :EIG00006: -3.3041316 -1.6914335 -1.6739934 -0.7678289 -0.6602160 :EIG00011: -0.5031191 -0.5031191 -0.4784220 -0.4680943 -0.4680943 :EIG00016: -0.3797430 -0.2203434 -0.1125985 0.2689397 0.3084094 :EIG00021: 0.3147207 0.3306731 0.3306731 0.3433168 0.3433168 :EIG00026: 0.3572294 0.4005425 0.4063054 0.4063054 0.4522192 :EIG00031: 0.4522192 0.5168008 0.5499479 0.5807186 0.5848321 :EIG00036: 0.5848321 0.6046812 0.7367565 0.7876351 0.8004964 :EIG00041: 0.8004964 0.8124635 0.8748782 0.8802020 0.8893768 :EIG00046: 0.8893768 0.8988903 0.8988903 0.9007104 0.9023330 :EIG00051: 0.9107214 0.9107214 0.9147746 0.9195022 0.9240773 :EIG00056: 0.9240773 0.9551059 0.9734738 1.0001122 1.0323758 :EIG00061: 1.0558056 1.0891708 1.1239583 1.1239583 1.1247819 :EIG00066: 1.1300033 1.1300033 1.2249064 1.2981190 1.2981190 :EIG00071: 1.3101816 1.3895686 1.4508729 1.4508729 1.4801174 :EIG00076: 1.5034129 1.5182387 1.5731017 1.6779064 1.6779064 :EIG00081: 1.7019179 1.7509549 1.7509549 1.9062927 1.9476826 :EIG00086: 1.9476826 1.9626530 1.9909959 1.9909959 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383743 0.448587 2.00000000 :BAN00029: 29 0.400566 0.452679 2.00000000 :BAN00030: 30 0.424911 0.462566 2.00000000 :BAN00031: 31 0.452219 0.477645 2.00000000 :BAN00032: 32 0.464259 0.522705 2.00000000 :BAN00033: 33 0.491401 0.549948 2.00000000 :BAN00034: 34 0.492722 0.585281 1.99855810 :BAN00035: 35 0.520882 0.585281 1.99725001 :BAN00036: 36 0.530185 0.599138 1.77847103 :BAN00037: 37 0.550480 0.707898 0.12062324 :BAN00038: 38 0.551944 0.738304 0.10509763 :BAN00039: 39 0.627344 0.788620 0.00000000 :BAN00040: 40 0.627770 0.800496 0.00000000 :BAN00041: 41 0.791504 0.876926 0.00000000 :BAN00042: 42 0.812464 0.878096 0.00000000 :BAN00043: 43 0.856678 0.884092 0.00000000 Energy to separate low and high energystates: 0.16489 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08353 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65422 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869228 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3766 6.1104 0.0246 2.0965 4.2801 0.0000 1.2473 1.3032 1.0853 2.4747 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2715 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3172 0.4111 6.0200 0.5058 0.0196 0.4420 :VZZ001: EFG INSIDE SPHERE 1 = 1.914553 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906380 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6876 0.0984 0.0102 0.5634 1.1243 0.0000 0.0166 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3346 0.0014 -1.4304 0.0004 -1.9302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4127 1.6699 0.4119 0.0970 0.4997 0.0098 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.364466 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418839 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1815 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3114 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.300823 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446204 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3569 0.2882 0.3480 0.3604 0.3462 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.103493 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.396467863 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2317767993 = 26.1210253819 sum_i Sigma_oo(i)*n(i)/2= 81.5874452027 *n/2= 81.5595737533 :EORB -0.636174474072 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212996391 Ry :2S 001: 2S -59.140731225 Ry :2PP001: 2P* -50.842660434 Ry :2P 001: 2P -49.925260672 Ry :3S 001: 3S -5.806058119 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.118 0.000 0.000 -399.118 :1S 002: 1S -152.080484506 Ry :2S 002: 2S -11.709653464 Ry :2PP002: 2P* -8.115026550 Ry :2P 002: 2P -8.047711171 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507760168 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.889 0.000 0.000 -790.889 :1S 004: 1S -2844.631844289 Ry :2S 004: 2S -451.616038885 Ry :2PP004: 2P* -425.830339926 Ry :2P 004: 2P -395.464989633 Ry :3S 004: 3S -95.620953851 Ry :3PP004: 3P* -84.754990625 Ry :3P 004: 3P -78.836509921 Ry :3DD004: 3D* -59.814659706 Ry :3D 004: 3D -58.548502537 Ry :4S 004: 4S -18.327107890 Ry :4PP004: 4P* -14.330319655 Ry :4P 004: 4P -13.072583151 Ry :4DD004: 4D* -6.524244341 Ry :4D 004: 4D -6.306141864 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202894 0.000000 14883.120458 14889.323352 :RTO002: 2 12.228121 0.000000 2355.950489 2368.178610 :RTO003: 3 15.205233 0.000000 304.047036 319.252269 :RTO004: 4 321.398027 0.000000 350518.776005 350840.174032 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7186618 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8677019 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9054497 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188386 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434003 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7309888 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661926 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058064 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189361 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435704 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011740 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003224 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000764 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001221 :DIS : CHARGE DISTANCE ( 0.0011740 for atom 1 spin 1) 0.0004237 :BIG check (qbig,qrms,qtot) 0.391D-03 0.433D-03 0.424D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73661 DISTAN 0.0002681 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0004321 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 197 :INFO : Reduction 1.0174 Expected 0.0202 Next 0.0151 All 1.0158 :INFO : Bounds 0.497D-01 0.200D+00 0.662D+01 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 3.834 RED 1.017 PRED 0.020 NEXT 0.015 :INFO : DMIXM and Projections 0.497D-01 0.151D-01 :DIRP : |BROYD|= 0.308D-04 |PRATT|= 0.192D-03 ANGLE= 116.4 DEGREES :DIRB : |BROYD|= 0.720D-04 |PRATT|= 0.921D-03 ANGLE= 126.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7309921 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661894 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058088 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189366 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435692 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547868 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.751 0.000 0.000 48.751 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.519 0.000 0.000 127.519 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.751 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.519 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.751000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.519000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE593:593. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51503E+00 :EFG001: EFG = 1.60701 *10**21 V / m**2 V20 TOT/SRF= 1.39171 -0.07397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80350 0.00000 0.00000 -0.80350 0.00000 0.00000 0.00000 -0.80350 0.00000 0.00000 -0.80350 0.00000 0.00000 0.00000 1.60701 0.00000 0.00000 1.60701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46356 *10**21 V / m**2 V20 TOT/SRF= -0.40145 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23178 0.00000 0.00000 0.23178 0.00000 0.00000 0.00000 0.23178 0.00000 0.00000 0.23178 0.00000 0.00000 0.00000 -0.46356 0.00000 0.00000 -0.46356 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66628E+00 :EFG003: EFG = 1.22561 *10**21 V / m**2 V20 TOT/SRF= 1.06141 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61281 0.00000 0.00000 -0.61281 0.00000 0.00000 0.00000 -0.61281 0.00000 0.00000 -0.61281 0.00000 0.00000 0.00000 1.22561 0.00000 0.00000 1.22561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10427E+00 :EFG004: EFG = 1.12849 *10**21 V / m**2 V20 TOT/SRF= 0.97730 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56425 0.00000 0.00000 -0.56425 0.00000 0.00000 0.00000 -0.56425 0.00000 0.00000 -0.56425 0.00000 0.00000 0.00000 1.12849 0.00000 0.00000 1.12849 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.887 0.000 0.000 447.887 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.401 0.000 0.000 918.401 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680573E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680573E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819928E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819928E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748454E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748454E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125418E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125418E-02 :DEN : DENSITY INTEGRALS = -15949.663587 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22515 -0.39678 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61753 0.22515 -0.84268 v5,v5c,v5x -1.21128 -0.39678 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00386 -0.64524 v5,v5c,v5x 0.35862 1.00386 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190908 -3.3190908 -3.3139873 -3.3139873 -3.3052806 :EIG00006: -3.3041335 -1.6914343 -1.6739942 -0.7678291 -0.6602160 :EIG00011: -0.5031197 -0.5031197 -0.4784227 -0.4680948 -0.4680948 :EIG00016: -0.3797435 -0.2203437 -0.1125984 0.2689391 0.3084091 :EIG00021: 0.3147206 0.3306730 0.3306730 0.3433157 0.3433157 :EIG00026: 0.3572285 0.4005394 0.4063047 0.4063047 0.4522191 :EIG00031: 0.4522191 0.5167991 0.5499442 0.5807175 0.5848302 :EIG00036: 0.5848302 0.6046774 0.7367565 0.7876345 0.8004956 :EIG00041: 0.8004956 0.8124630 0.8748761 0.8802007 0.8893755 :EIG00046: 0.8893755 0.8988891 0.8988891 0.9007093 0.9023320 :EIG00051: 0.9107200 0.9107200 0.9147743 0.9195010 0.9240759 :EIG00056: 0.9240759 0.9551057 0.9734725 1.0001119 1.0323750 :EIG00061: 1.0558053 1.0891702 1.1239580 1.1239580 1.1247820 :EIG00066: 1.1300028 1.1300028 1.2249062 1.2981189 1.2981189 :EIG00071: 1.3101814 1.3895683 1.4508726 1.4508726 1.4801166 :EIG00076: 1.5034130 1.5182388 1.5731018 1.6779058 1.6779058 :EIG00081: 1.7019174 1.7509547 1.7509547 1.9062922 1.9476826 :EIG00086: 1.9476826 1.9626529 1.9909956 1.9909956 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383742 0.448586 2.00000000 :BAN00029: 29 0.400563 0.452679 2.00000000 :BAN00030: 30 0.424911 0.462564 2.00000000 :BAN00031: 31 0.452219 0.477642 2.00000000 :BAN00032: 32 0.464257 0.522703 2.00000000 :BAN00033: 33 0.491400 0.549944 2.00000000 :BAN00034: 34 0.492720 0.585279 1.99855918 :BAN00035: 35 0.520879 0.585279 1.99725243 :BAN00036: 36 0.530183 0.599137 1.77846483 :BAN00037: 37 0.550478 0.707897 0.12062491 :BAN00038: 38 0.551942 0.738304 0.10509864 :BAN00039: 39 0.627341 0.788620 0.00000000 :BAN00040: 40 0.627767 0.800496 0.00000000 :BAN00041: 41 0.791504 0.876925 0.00000000 :BAN00042: 42 0.812463 0.878095 0.00000000 :BAN00043: 43 0.856677 0.884090 0.00000000 Energy to separate low and high energystates: 0.16489 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08352 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65422 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869248 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3766 6.1104 0.0246 2.0965 4.2801 0.0000 1.2473 1.3032 1.0853 2.4747 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2715 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3172 0.4111 6.0200 0.5058 0.0196 0.4420 :VZZ001: EFG INSIDE SPHERE 1 = 1.914980 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6876 0.0984 0.0102 0.5634 1.1243 0.0000 0.0166 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3346 0.0014 -1.4304 0.0004 -1.9302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4127 1.6698 0.4119 0.0970 0.4997 0.0098 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.364422 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418837 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1815 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3114 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.300817 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446205 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3569 0.2882 0.3480 0.3604 0.3462 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.103565 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.396555489 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2317767993 = 26.1210253819 sum_i Sigma_oo(i)*n(i)/2= 81.5874452027 *n/2= 81.5595737533 :EORB -0.636174474072 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213001969 Ry :2S 001: 2S -59.140736103 Ry :2PP001: 2P* -50.842665424 Ry :2P 001: 2P -49.925265652 Ry :3S 001: 3S -5.806061445 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.130 0.000 0.000 -399.130 :1S 002: 1S -152.080482694 Ry :2S 002: 2S -11.709652049 Ry :2PP002: 2P* -8.115025102 Ry :2P 002: 2P -8.047709724 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507759794 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.878 0.000 0.000 -790.878 :1S 004: 1S -2844.631847031 Ry :2S 004: 2S -451.616041496 Ry :2PP004: 2P* -425.830342561 Ry :2P 004: 2P -395.464992259 Ry :3S 004: 3S -95.620956265 Ry :3PP004: 3P* -84.754993050 Ry :3P 004: 3P -78.836512332 Ry :3DD004: 3D* -59.814662147 Ry :3D 004: 3D -58.548504974 Ry :4S 004: 4S -18.327109828 Ry :4PP004: 4P* -14.330321565 Ry :4P 004: 4P -13.072585025 Ry :4DD004: 4D* -6.524246132 Ry :4D 004: 4D -6.306143642 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202900 0.000000 14883.120407 14889.323307 :RTO002: 2 12.228110 0.000000 2355.950495 2368.178606 :RTO003: 3 15.205231 0.000000 304.047036 319.252267 :RTO004: 4 321.398080 0.000000 350518.775809 350840.173889 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7186400 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8677220 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9054419 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188369 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434007 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7309921 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661894 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058088 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189366 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435692 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011924 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003318 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000782 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001210 :DIS : CHARGE DISTANCE ( 0.0011924 for atom 1 spin 1) 0.0004309 :BIG check (qbig,qrms,qtot) 0.397D-03 0.441D-03 0.431D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73660 DISTAN 0.0002693 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0004361 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 198 :INFO : Reduction 1.0068 Expected 0.0151 Next 0.0092 All 1.0089 :INFO : Bounds 0.493D-01 0.200D+00 0.108D+02 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 3.862 RED 1.007 PRED 0.015 NEXT 0.009 :INFO : DMIXM and Projections 0.493D-01 0.924D-02 :DIRP : |BROYD|= 0.699D-04 |PRATT|= 0.192D-03 ANGLE= 131.5 DEGREES :DIRB : |BROYD|= 0.203D-03 |PRATT|= 0.921D-03 ANGLE= 131.9 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7309961 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661871 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058128 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189376 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435643 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547872 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.757 0.000 0.000 48.757 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.523 0.000 0.000 127.523 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.757 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.523 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.757000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.523000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE594:594. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51503E+00 :EFG001: EFG = 1.60518 *10**21 V / m**2 V20 TOT/SRF= 1.39013 -0.07398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80259 0.00000 0.00000 -0.80259 0.00000 0.00000 0.00000 -0.80259 0.00000 0.00000 -0.80259 0.00000 0.00000 0.00000 1.60518 0.00000 0.00000 1.60518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46343 *10**21 V / m**2 V20 TOT/SRF= -0.40134 -0.05018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23172 0.00000 0.00000 0.23172 0.00000 0.00000 0.00000 0.23172 0.00000 0.00000 0.23172 0.00000 0.00000 0.00000 -0.46343 0.00000 0.00000 -0.46343 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66628E+00 :EFG003: EFG = 1.22574 *10**21 V / m**2 V20 TOT/SRF= 1.06152 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61287 0.00000 0.00000 -0.61287 0.00000 0.00000 0.00000 -0.61287 0.00000 0.00000 -0.61287 0.00000 0.00000 0.00000 1.22574 0.00000 0.00000 1.22574 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10427E+00 :EFG004: EFG = 1.12941 *10**21 V / m**2 V20 TOT/SRF= 0.97810 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56470 0.00000 0.00000 -0.56470 0.00000 0.00000 0.00000 -0.56470 0.00000 0.00000 -0.56470 0.00000 0.00000 0.00000 1.12941 0.00000 0.00000 1.12941 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.946 0.000 0.000 447.946 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.436 0.000 0.000 918.436 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680354E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680354E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819996E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819996E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748474E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748474E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125420E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125420E-02 :DEN : DENSITY INTEGRALS = -15949.662893 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22515 -0.39678 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61753 0.22515 -0.84268 v5,v5c,v5x -1.21128 -0.39678 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00386 -0.64524 v5,v5c,v5x 0.35862 1.00386 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190943 -3.3190943 -3.3139907 -3.3139907 -3.3052756 :EIG00006: -3.3041285 -1.6914376 -1.6739975 -0.7678306 -0.6602170 :EIG00011: -0.5031222 -0.5031222 -0.4784255 -0.4680974 -0.4680974 :EIG00016: -0.3797455 -0.2203439 -0.1125973 0.2689380 0.3084107 :EIG00021: 0.3147197 0.3306719 0.3306719 0.3433169 0.3433169 :EIG00026: 0.3572271 0.4005358 0.4063054 0.4063054 0.4522179 :EIG00031: 0.4522179 0.5168018 0.5499399 0.5807200 0.5848310 :EIG00036: 0.5848310 0.6046732 0.7367568 0.7876345 0.8004974 :EIG00041: 0.8004974 0.8124617 0.8748734 0.8801960 0.8893711 :EIG00046: 0.8893711 0.8988848 0.8988848 0.9007050 0.9023286 :EIG00051: 0.9107152 0.9107152 0.9147736 0.9194968 0.9240712 :EIG00056: 0.9240712 0.9551044 0.9734689 1.0001104 1.0323731 :EIG00061: 1.0558036 1.0891695 1.1239572 1.1239572 1.1247823 :EIG00066: 1.1300012 1.1300012 1.2249057 1.2981188 1.2981188 :EIG00071: 1.3101813 1.3895674 1.4508718 1.4508718 1.4801166 :EIG00076: 1.5034141 1.5182397 1.5731016 1.6779054 1.6779054 :EIG00081: 1.7019164 1.7509544 1.7509544 1.9062921 1.9476829 :EIG00086: 1.9476829 1.9626528 1.9909953 1.9909953 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383741 0.448586 2.00000000 :BAN00029: 29 0.400559 0.452678 2.00000000 :BAN00030: 30 0.424910 0.462565 2.00000000 :BAN00031: 31 0.452218 0.477640 2.00000000 :BAN00032: 32 0.464258 0.522705 2.00000000 :BAN00033: 33 0.491401 0.549940 2.00000000 :BAN00034: 34 0.492719 0.585280 1.99856083 :BAN00035: 35 0.520879 0.585280 1.99725602 :BAN00036: 36 0.530184 0.599139 1.77843902 :BAN00037: 37 0.550476 0.707897 0.12063526 :BAN00038: 38 0.551941 0.738304 0.10510888 :BAN00039: 39 0.627339 0.788621 0.00000000 :BAN00040: 40 0.627765 0.800497 0.00000000 :BAN00041: 41 0.791505 0.876920 0.00000000 :BAN00042: 42 0.812462 0.878091 0.00000000 :BAN00043: 43 0.856674 0.884087 0.00000000 Energy to separate low and high energystates: 0.16489 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08353 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65422 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869254 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3766 6.1105 0.0246 2.0965 4.2801 0.0000 1.2472 1.3032 1.0853 2.4747 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2715 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3172 0.4111 6.0200 0.5058 0.0196 0.4420 :VZZ001: EFG INSIDE SPHERE 1 = 1.917265 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906365 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6876 0.0984 0.0102 0.5634 1.1243 0.0000 0.0166 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3346 0.0014 -1.4304 0.0004 -1.9302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4127 1.6698 0.4119 0.0970 0.4997 0.0098 0.5064 :VZZ002: EFG INSIDE SPHERE 2 = -0.364359 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418835 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1815 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3114 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.300806 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446212 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3569 0.2882 0.3480 0.3604 0.3462 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.103734 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.396619793 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2317767993 = 26.1210253819 sum_i Sigma_oo(i)*n(i)/2= 81.5874452027 *n/2= 81.5595737533 :EORB -0.636174474072 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213004481 Ry :2S 001: 2S -59.140737382 Ry :2PP001: 2P* -50.842666870 Ry :2P 001: 2P -49.925267085 Ry :3S 001: 3S -5.806062045 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.170 0.000 0.000 -399.170 :1S 002: 1S -152.080476604 Ry :2S 002: 2S -11.709647892 Ry :2PP002: 2P* -8.115020787 Ry :2P 002: 2P -8.047705417 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507759499 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.901 0.000 0.000 -790.901 :1S 004: 1S -2844.631856419 Ry :2S 004: 2S -451.616050329 Ry :2PP004: 2P* -425.830351504 Ry :2P 004: 2P -395.465001162 Ry :3S 004: 3S -95.620964172 Ry :3PP004: 3P* -84.755001006 Ry :3P 004: 3P -78.836520234 Ry :3DD004: 3D* -59.814670179 Ry :3D 004: 3D -58.548512988 Ry :4S 004: 4S -18.327116240 Ry :4PP004: 4P* -14.330327903 Ry :4P 004: 4P -13.072591262 Ry :4DD004: 4D* -6.524252143 Ry :4D 004: 4D -6.306149617 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202902 0.000000 14883.120264 14889.323166 :RTO002: 2 12.228089 0.000000 2355.950495 2368.178584 :RTO003: 3 15.205226 0.000000 304.047034 319.252260 :RTO004: 4 321.398264 0.000000 350518.775577 350840.173840 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7186340 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8677282 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9054339 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188348 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434077 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7309961 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661871 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058128 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189376 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435643 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011964 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003429 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000810 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001128 :DIS : CHARGE DISTANCE ( 0.0011964 for atom 1 spin 1) 0.0004333 :BIG check (qbig,qrms,qtot) 0.399D-03 0.443D-03 0.433D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73659 DISTAN 0.0002723 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0004408 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 199 :INFO : Reduction 1.0111 Expected 0.0092 Next 0.0132 All 1.0109 :INFO : Bounds 0.488D-01 0.200D+00 0.760D+01 0.488D-01 :DIRM : MEMORY 8/8 RESCALE 3.891 RED 1.011 PRED 0.009 NEXT 0.013 :INFO : DMIXM and Projections 0.488D-01 0.132D-01 :DIRP : |BROYD|= 0.360D-04 |PRATT|= 0.194D-03 ANGLE= 124.4 DEGREES :DIRB : |BROYD|= 0.138D-03 |PRATT|= 0.922D-03 ANGLE= 99.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7309927 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661839 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058171 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189381 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435645 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547871 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.776 0.000 0.000 48.776 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.535 0.000 0.000 127.535 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.776 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.535 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.776000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.535000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE595:595. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51503E+00 :EFG001: EFG = 1.60503 *10**21 V / m**2 V20 TOT/SRF= 1.38999 -0.07399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80251 0.00000 0.00000 -0.80251 0.00000 0.00000 0.00000 -0.80251 0.00000 0.00000 -0.80251 0.00000 0.00000 0.00000 1.60503 0.00000 0.00000 1.60503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46345 *10**21 V / m**2 V20 TOT/SRF= -0.40136 -0.05018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23172 0.00000 0.00000 0.23172 0.00000 0.00000 0.00000 0.23172 0.00000 0.00000 0.23172 0.00000 0.00000 0.00000 -0.46345 0.00000 0.00000 -0.46345 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66628E+00 :EFG003: EFG = 1.22576 *10**21 V / m**2 V20 TOT/SRF= 1.06154 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61288 0.00000 0.00000 -0.61288 0.00000 0.00000 0.00000 -0.61288 0.00000 0.00000 -0.61288 0.00000 0.00000 0.00000 1.22576 0.00000 0.00000 1.22576 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10427E+00 :EFG004: EFG = 1.12971 *10**21 V / m**2 V20 TOT/SRF= 0.97836 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56485 0.00000 0.00000 -0.56485 0.00000 0.00000 0.00000 -0.56485 0.00000 0.00000 -0.56485 0.00000 0.00000 0.00000 1.12971 0.00000 0.00000 1.12971 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.966 0.000 0.000 447.966 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.405 0.000 0.000 918.405 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680397E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680397E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819916E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819916E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748473E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748473E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125419E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125419E-02 :DEN : DENSITY INTEGRALS = -15949.662978 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22515 -0.39678 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61753 0.22515 -0.84268 v5,v5c,v5x -1.21128 -0.39678 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00386 -0.64524 v5,v5c,v5x 0.35862 1.00386 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190958 -3.3190958 -3.3139923 -3.3139923 -3.3052766 :EIG00006: -3.3041296 -1.6914369 -1.6739967 -0.7678295 -0.6602156 :EIG00011: -0.5031214 -0.5031214 -0.4784249 -0.4680967 -0.4680967 :EIG00016: -0.3797449 -0.2203448 -0.1125977 0.2689382 0.3084103 :EIG00021: 0.3147209 0.3306729 0.3306729 0.3433158 0.3433158 :EIG00026: 0.3572269 0.4005338 0.4063044 0.4063044 0.4522191 :EIG00031: 0.4522191 0.5168007 0.5499379 0.5807195 0.5848296 :EIG00036: 0.5848296 0.6046715 0.7367571 0.7876346 0.8004969 :EIG00041: 0.8004969 0.8124621 0.8748722 0.8801967 0.8893718 :EIG00046: 0.8893718 0.8988853 0.8988853 0.9007057 0.9023292 :EIG00051: 0.9107158 0.9107158 0.9147734 0.9194976 0.9240718 :EIG00056: 0.9240718 0.9551052 0.9734691 1.0001111 1.0323733 :EIG00061: 1.0558044 1.0891692 1.1239572 1.1239572 1.1247831 :EIG00066: 1.1300013 1.1300013 1.2249060 1.2981191 1.2981191 :EIG00071: 1.3101815 1.3895673 1.4508718 1.4508718 1.4801158 :EIG00076: 1.5034134 1.5182397 1.5731022 1.6779048 1.6779048 :EIG00081: 1.7019155 1.7509549 1.7509549 1.9062919 1.9476832 :EIG00086: 1.9476832 1.9626527 1.9909949 1.9909949 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383742 0.448585 2.00000000 :BAN00029: 29 0.400558 0.452678 2.00000000 :BAN00030: 30 0.424911 0.462564 2.00000000 :BAN00031: 31 0.452219 0.477639 2.00000000 :BAN00032: 32 0.464257 0.522704 2.00000000 :BAN00033: 33 0.491400 0.549938 2.00000000 :BAN00034: 34 0.492717 0.585278 1.99856196 :BAN00035: 35 0.520877 0.585278 1.99725871 :BAN00036: 36 0.530183 0.599139 1.77843285 :BAN00037: 37 0.550475 0.707897 0.12063673 :BAN00038: 38 0.551940 0.738304 0.10510976 :BAN00039: 39 0.627338 0.788621 0.00000000 :BAN00040: 40 0.627764 0.800497 0.00000000 :BAN00041: 41 0.791505 0.876921 0.00000000 :BAN00042: 42 0.812462 0.878092 0.00000000 :BAN00043: 43 0.856675 0.884088 0.00000000 Energy to separate low and high energystates: 0.16489 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08353 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65422 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869264 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3766 6.1105 0.0246 2.0965 4.2801 0.0000 1.2472 1.3032 1.0853 2.4747 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2715 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3172 0.4111 6.0200 0.5058 0.0196 0.4420 :VZZ001: EFG INSIDE SPHERE 1 = 1.917341 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906360 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6876 0.0984 0.0102 0.5633 1.1243 0.0000 0.0166 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3346 0.0014 -1.4304 0.0004 -1.9302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4127 1.6698 0.4119 0.0970 0.4997 0.0098 0.5064 :VZZ002: EFG INSIDE SPHERE 2 = -0.364310 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418833 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1815 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3114 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.300811 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446211 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3569 0.2882 0.3480 0.3604 0.3462 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.103807 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.396636326 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2317767993 = 26.1210253819 sum_i Sigma_oo(i)*n(i)/2= 81.5874452027 *n/2= 81.5595737533 :EORB -0.636174474072 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213004291 Ry :2S 001: 2S -59.140737006 Ry :2PP001: 2P* -50.842666490 Ry :2P 001: 2P -49.925266706 Ry :3S 001: 3S -5.806063289 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.179 0.000 0.000 -399.179 :1S 002: 1S -152.080474821 Ry :2S 002: 2S -11.709646410 Ry :2PP002: 2P* -8.115019278 Ry :2P 002: 2P -8.047703910 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507757689 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.871 0.000 0.000 -790.871 :1S 004: 1S -2844.631855618 Ry :2S 004: 2S -451.616049566 Ry :2PP004: 2P* -425.830350729 Ry :2P 004: 2P -395.465000391 Ry :3S 004: 3S -95.620963540 Ry :3PP004: 3P* -84.755000367 Ry :3P 004: 3P -78.836519601 Ry :3DD004: 3D* -59.814669528 Ry :3D 004: 3D -58.548512339 Ry :4S 004: 4S -18.327115672 Ry :4PP004: 4P* -14.330327333 Ry :4P 004: 4P -13.072590692 Ry :4DD004: 4D* -6.524251565 Ry :4D 004: 4D -6.306149038 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202915 0.000000 14883.120169 14889.323085 :RTO002: 2 12.228079 0.000000 2355.950499 2368.178578 :RTO003: 3 15.205224 0.000000 304.047033 319.252258 :RTO004: 4 321.398269 0.000000 350518.775378 350840.173647 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7186283 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8677381 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9054297 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188325 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434070 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7309927 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661839 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058171 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189381 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435645 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012028 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003507 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000832 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001135 :DIS : CHARGE DISTANCE ( 0.0012028 for atom 1 spin 1) 0.0004375 :BIG check (qbig,qrms,qtot) 0.401D-03 0.446D-03 0.438D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73659 DISTAN 0.0002739 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0004422 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 200 :INFO : Reduction 1.0043 Expected 0.0132 Next 0.5329 All 1.0031 :INFO : Bounds 0.486D-01 0.200D+00 0.188D+00 0.486D-01 :DIRM : MEMORY 8/8 RESCALE 4.286 RED 1.004 PRED 0.013 NEXT 0.533 :INFO : DMIXM and Projections 0.486D-01 0.533D+00 :DIRP : |BROYD|= 0.407D-02 |PRATT|= 0.214D-03 ANGLE= 49.5 DEGREES :DIRB : |BROYD|= 0.935D-02 |PRATT|= 0.926D-03 ANGLE= 47.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7307563 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664504 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055773 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188883 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437059 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547873 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.787 0.000 0.000 48.787 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.534 0.000 0.000 127.534 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.787 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.534 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.787000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.534000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE596:596. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51514E+00 :EFG001: EFG = 1.67763 *10**21 V / m**2 V20 TOT/SRF= 1.45287 -0.07375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83881 0.00000 0.00000 -0.83881 0.00000 0.00000 0.00000 -0.83881 0.00000 0.00000 -0.83881 0.00000 0.00000 0.00000 1.67763 0.00000 0.00000 1.67763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33855E+00 :EFG002: EFG = -0.47107 *10**21 V / m**2 V20 TOT/SRF= -0.40796 -0.05039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23554 0.00000 0.00000 0.23554 0.00000 0.00000 0.00000 0.23554 0.00000 0.00000 0.23554 0.00000 0.00000 0.00000 -0.47107 0.00000 0.00000 -0.47107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66631E+00 :EFG003: EFG = 1.21856 *10**21 V / m**2 V20 TOT/SRF= 1.05530 -0.05361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60928 0.00000 0.00000 -0.60928 0.00000 0.00000 0.00000 -0.60928 0.00000 0.00000 -0.60928 0.00000 0.00000 0.00000 1.21856 0.00000 0.00000 1.21856 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10428E+00 :EFG004: EFG = 1.08103 *10**21 V / m**2 V20 TOT/SRF= 0.93620 0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54051 0.00000 0.00000 -0.54051 0.00000 0.00000 0.00000 -0.54051 0.00000 0.00000 -0.54051 0.00000 0.00000 0.00000 1.08103 0.00000 0.00000 1.08103 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 445.959 0.000 0.000 445.959 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.852 0.000 0.000 918.852 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689308E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689308E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816895E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816895E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747717E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747717E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125338E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125338E-02 :DEN : DENSITY INTEGRALS = -15949.691319 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22517 -0.39653 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61751 0.22517 -0.84269 v5,v5c,v5x -1.21102 -0.39653 -0.81449 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35865 1.00384 -0.64520 v5,v5c,v5x 0.35865 1.00384 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3188164 -3.3188164 -3.3137124 -3.3137124 -3.3053226 :EIG00006: -3.3041757 -1.6913496 -1.6739081 -0.7678049 -0.6602104 :EIG00011: -0.5030598 -0.5030598 -0.4783483 -0.4680335 -0.4680335 :EIG00016: -0.3796912 -0.2203103 -0.1126105 0.2689922 0.3083978 :EIG00021: 0.3147274 0.3306887 0.3306887 0.3433487 0.3433487 :EIG00026: 0.3573047 0.4007920 0.4063359 0.4063359 0.4522349 :EIG00031: 0.4522349 0.5168151 0.5502396 0.5807093 0.5849069 :EIG00036: 0.5849069 0.6049717 0.7367501 0.7876505 0.8004957 :EIG00041: 0.8004957 0.8125007 0.8750506 0.8803340 0.8895021 :EIG00046: 0.8895021 0.8990139 0.8990139 0.9008288 0.9024291 :EIG00051: 0.9108612 0.9108612 0.9147996 0.9196229 0.9242132 :EIG00056: 0.9242132 0.9551271 0.9735912 1.0001471 1.0324394 :EIG00061: 1.0558411 1.0892100 1.1239901 1.1239901 1.1247645 :EIG00066: 1.1300551 1.1300551 1.2249230 1.2981239 1.2981239 :EIG00071: 1.3101890 1.3896046 1.4509053 1.4509053 1.4801677 :EIG00076: 1.5033957 1.5182233 1.5730918 1.6779448 1.6779448 :EIG00081: 1.7019714 1.7509631 1.7509631 1.9063184 1.9476746 :EIG00086: 1.9476746 1.9626566 1.9910169 1.9910169 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383778 0.448658 2.00000000 :BAN00029: 29 0.400816 0.452717 2.00000000 :BAN00030: 30 0.424934 0.462648 2.00000000 :BAN00031: 31 0.452235 0.477821 2.00000000 :BAN00032: 32 0.464338 0.522722 2.00000000 :BAN00033: 33 0.491434 0.550240 2.00000000 :BAN00034: 34 0.492856 0.585355 1.99846485 :BAN00035: 35 0.521032 0.585355 1.99704366 :BAN00036: 36 0.530251 0.599121 1.77944083 :BAN00037: 37 0.550621 0.707941 0.12027225 :BAN00038: 38 0.552072 0.738315 0.10477841 :BAN00039: 39 0.627527 0.788627 0.00000000 :BAN00040: 40 0.627952 0.800496 0.00000000 :BAN00041: 41 0.791508 0.877051 0.00000000 :BAN00042: 42 0.812501 0.878212 0.00000000 :BAN00043: 43 0.856753 0.884193 0.00000000 Energy to separate low and high energystates: 0.16496 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08354 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65428 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868180 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3765 6.1094 0.0246 2.0965 4.2800 0.0000 1.2479 1.3024 1.0845 2.4746 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2713 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4009 0.3172 0.4112 6.0190 0.5060 0.0196 0.4421 :VZZ001: EFG INSIDE SPHERE 1 = 1.833180 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906894 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0984 0.0102 0.5635 1.1245 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1473 0.0178 -0.3350 0.0014 -1.4301 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4128 1.6703 0.4119 0.0970 0.4998 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.368061 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418968 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1815 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.301262 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446068 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0038 0.3808 0.1626 1.6675 3.3363 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6651 4.7156 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3569 0.2883 0.3480 0.3604 0.3463 0.1564 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.095782 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.391255323 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2317767993 = 26.1210253819 sum_i Sigma_oo(i)*n(i)/2= 81.5874452027 *n/2= 81.5595737533 :EORB -0.636174474072 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212735700 Ry :2S 001: 2S -59.140522308 Ry :2PP001: 2P* -50.842444316 Ry :2P 001: 2P -49.925045170 Ry :3S 001: 3S -5.805891215 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.012 0.000 0.000 -398.012 :1S 002: 1S -152.080680009 Ry :2S 002: 2S -11.709797097 Ry :2PP002: 2P* -8.115174504 Ry :2P 002: 2P -8.047858914 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507797842 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.727 0.000 0.000 -791.727 :1S 004: 1S -2844.631572181 Ry :2S 004: 2S -451.615781025 Ry :2PP004: 2P* -425.830079464 Ry :2P 004: 2P -395.464730113 Ry :3S 004: 3S -95.620716850 Ry :3PP004: 3P* -84.754752482 Ry :3P 004: 3P -78.836273122 Ry :3DD004: 3D* -59.814419912 Ry :3D 004: 3D -58.548263177 Ry :4S 004: 4S -18.326915112 Ry :4PP004: 4P* -14.330129411 Ry :4P 004: 4P -13.072396210 Ry :4DD004: 4D* -6.524065143 Ry :4D 004: 4D -6.305963870 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202452 0.000000 14883.128158 14889.330610 :RTO002: 2 12.229061 0.000000 2355.950000 2368.179061 :RTO003: 3 15.205423 0.000000 304.047096 319.252519 :RTO004: 4 321.392318 0.000000 350518.795592 350840.187910 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197453 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666544 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059630 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189678 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432635 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7307563 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664504 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055773 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188883 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437059 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003768 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003731 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000788 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003911 :DIS : CHARGE DISTANCE ( 0.0003911 for atom 4 spin 1) 0.0003050 :BIG check (qbig,qrms,qtot) 0.130D-03 0.235D-03 0.305D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73726 DISTAN 0.0002446 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002090 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 201 :INFO : Reduction 0.7145 Expected 0.5329 Next 0.9842 All 0.5013 :INFO : Bounds 0.970D-01 0.200D+00 0.102D+00 0.970D-01 :DIRM : MEMORY 8/8 RESCALE 4.076 RED 0.714 PRED 0.533 NEXT 0.984 :INFO : DMIXM and Projections 0.970D-01 0.984D+00 :DIRP : |BROYD|= 0.420D-03 |PRATT|= 0.363D-03 ANGLE= 23.1 DEGREES :DIRB : |BROYD|= 0.126D-02 |PRATT|= 0.924D-03 ANGLE= 22.1 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7307073 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664641 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056140 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188930 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436753 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547740 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.947 0.000 0.000 47.947 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.125 0.000 0.000 127.125 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 47.947 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.125 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 47.947000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.125000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE597:597. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51515E+00 :EFG001: EFG = 1.68531 *10**21 V / m**2 V20 TOT/SRF= 1.45952 -0.07372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84265 0.00000 0.00000 -0.84265 0.00000 0.00000 0.00000 -0.84265 0.00000 0.00000 -0.84265 0.00000 0.00000 0.00000 1.68531 0.00000 0.00000 1.68531 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33857E+00 :EFG002: EFG = -0.46986 *10**21 V / m**2 V20 TOT/SRF= -0.40691 -0.05041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23493 0.00000 0.00000 0.23493 0.00000 0.00000 0.00000 0.23493 0.00000 0.00000 0.23493 0.00000 0.00000 0.00000 -0.46986 0.00000 0.00000 -0.46986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66629E+00 :EFG003: EFG = 1.21906 *10**21 V / m**2 V20 TOT/SRF= 1.05574 -0.05363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60953 0.00000 0.00000 -0.60953 0.00000 0.00000 0.00000 -0.60953 0.00000 0.00000 -0.60953 0.00000 0.00000 0.00000 1.21906 0.00000 0.00000 1.21906 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10427E+00 :EFG004: EFG = 1.08173 *10**21 V / m**2 V20 TOT/SRF= 0.93681 0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54087 0.00000 0.00000 -0.54087 0.00000 0.00000 0.00000 -0.54087 0.00000 0.00000 -0.54087 0.00000 0.00000 0.00000 1.08173 0.00000 0.00000 1.08173 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.285 0.000 0.000 446.285 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.180 0.000 0.000 919.180 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4690793E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4690793E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818045E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818045E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747808E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747808E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125454E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125454E-02 :DEN : DENSITY INTEGRALS = -15949.687053 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22516 -0.39650 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61753 0.22516 -0.84269 v5,v5c,v5x -1.21099 -0.39650 -0.81449 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35864 1.00384 -0.64520 v5,v5c,v5x 0.35864 1.00384 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187763 -3.3187763 -3.3136722 -3.3136722 -3.3053116 :EIG00006: -3.3041647 -1.6913808 -1.6739395 -0.7678230 -0.6602262 :EIG00011: -0.5030870 -0.5030870 -0.4783739 -0.4680612 -0.4680612 :EIG00016: -0.3797107 -0.2202984 -0.1125917 0.2689949 0.3084143 :EIG00021: 0.3147115 0.3306745 0.3306745 0.3433641 0.3433641 :EIG00026: 0.3573106 0.4008256 0.4063498 0.4063498 0.4522198 :EIG00031: 0.4522198 0.5168281 0.5502800 0.5807234 0.5849245 :EIG00036: 0.5849245 0.6050114 0.7367539 0.7876422 0.8005118 :EIG00041: 0.8005118 0.8124806 0.8750755 0.8802911 0.8894601 :EIG00046: 0.8894601 0.8989749 0.8989749 0.9007883 0.9023987 :EIG00051: 0.9108190 0.9108190 0.9147946 0.9195853 0.9241692 :EIG00056: 0.9241692 0.9551092 0.9735584 1.0001308 1.0324156 :EIG00061: 1.0558196 1.0892035 1.1239892 1.1239892 1.1247626 :EIG00066: 1.1300422 1.1300422 1.2249201 1.2981207 1.2981207 :EIG00071: 1.3101784 1.3896049 1.4509051 1.4509051 1.4801822 :EIG00076: 1.5034036 1.5182365 1.5730853 1.6779445 1.6779445 :EIG00081: 1.7019774 1.7509577 1.7509577 1.9063176 1.9476763 :EIG00086: 1.9476763 1.9626542 1.9910140 1.9910140 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383771 0.448668 2.00000000 :BAN00029: 29 0.400849 0.452709 2.00000000 :BAN00030: 30 0.424926 0.462665 2.00000000 :BAN00031: 31 0.452220 0.477848 2.00000000 :BAN00032: 32 0.464356 0.522735 2.00000000 :BAN00033: 33 0.491452 0.550280 2.00000000 :BAN00034: 34 0.492879 0.585372 1.99846195 :BAN00035: 35 0.521058 0.585372 1.99703837 :BAN00036: 36 0.530271 0.599136 1.77948014 :BAN00037: 37 0.550645 0.707956 0.12025684 :BAN00038: 38 0.552095 0.738321 0.10476269 :BAN00039: 39 0.627558 0.788635 0.00000000 :BAN00040: 40 0.627982 0.800512 0.00000000 :BAN00041: 41 0.791522 0.877010 0.00000000 :BAN00042: 42 0.812481 0.878170 0.00000000 :BAN00043: 43 0.856727 0.884160 0.00000000 Energy to separate low and high energystates: 0.16498 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08356 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65440 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867411 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1086 0.0246 2.0966 4.2800 0.0000 1.2530 1.2964 1.0858 2.4735 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2713 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3173 0.4107 6.0182 0.5062 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.557087 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907260 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6885 0.0983 0.0102 0.5639 1.1247 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1473 0.0178 -0.3350 0.0014 -1.4301 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6708 0.4121 0.0969 0.5000 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.385858 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419032 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1815 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3116 0.3253 0.0161 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.301252 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446120 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6651 4.7156 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3482 0.3604 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.102236 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.388905990 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1896719421 = 26.1155007522 sum_i Sigma_oo(i)*n(i)/2= 81.5530582333 *n/2= 81.5482919882 :EORB -0.640705385442 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212708598 Ry :2S 001: 2S -59.140487409 Ry :2PP001: 2P* -50.842410323 Ry :2P 001: 2P -49.925011103 Ry :3S 001: 3S -5.805859778 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.324 0.000 0.000 -398.324 :1S 002: 1S -152.080638985 Ry :2S 002: 2S -11.709760672 Ry :2PP002: 2P* -8.115137708 Ry :2P 002: 2P -8.047822141 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507807484 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.954 0.000 0.000 -791.954 :1S 004: 1S -2844.631649331 Ry :2S 004: 2S -451.615855334 Ry :2PP004: 2P* -425.830154329 Ry :2P 004: 2P -395.464804778 Ry :3S 004: 3S -95.620785885 Ry :3PP004: 3P* -84.754821811 Ry :3P 004: 3P -78.836342091 Ry :3DD004: 3D* -59.814489705 Ry :3D 004: 3D -58.548332857 Ry :4S 004: 4S -18.326972048 Ry :4PP004: 4P* -14.330185676 Ry :4P 004: 4P -13.072451592 Ry :4DD004: 4D* -6.524118576 Ry :4D 004: 4D -6.306016994 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201734 0.000000 14883.127280 14889.329014 :RTO002: 2 12.229978 0.000000 2355.950041 2368.180019 :RTO003: 3 15.205401 0.000000 304.047088 319.252489 :RTO004: 4 321.393703 0.000000 350518.794768 350840.188470 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7203175 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8658848 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9063293 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190324 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433162 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7307073 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664641 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056140 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188930 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436753 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005796 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006540 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001199 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003178 :DIS : CHARGE DISTANCE ( 0.0006540 for atom 2 spin 1) 0.0004178 :BIG check (qbig,qrms,qtot) 0.218D-03 0.331D-03 0.418D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73715 DISTAN 0.0004255 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0004989 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 202 :INFO : Reduction 2.0890 Expected 0.9842 Next 0.4145 All 2.3028 :INFO : Bounds 0.485D-01 0.200D+00 0.241D+00 0.485D-01 :DIRM : MEMORY 8/8 RESCALE 3.990 RED 2.089 PRED 0.984 NEXT 0.414 :INFO : DMIXM and Projections 0.485D-01 0.414D+00 :DIRP : |BROYD|= 0.309D-03 |PRATT|= 0.309D-03 ANGLE= 64.4 DEGREES :DIRB : |BROYD|= 0.106D-02 |PRATT|= 0.106D-02 ANGLE= 68.2 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7307339 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664550 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056101 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188960 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436720 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550124 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.961 0.000 0.000 47.961 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.226 0.000 0.000 127.226 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 47.961 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.226 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 47.961000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.226000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE598:598. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51514E+00 :EFG001: EFG = 1.67550 *10**21 V / m**2 V20 TOT/SRF= 1.45102 -0.07378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83775 0.00000 0.00000 -0.83775 0.00000 0.00000 0.00000 -0.83775 0.00000 0.00000 -0.83775 0.00000 0.00000 0.00000 1.67550 0.00000 0.00000 1.67550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33857E+00 :EFG002: EFG = -0.47037 *10**21 V / m**2 V20 TOT/SRF= -0.40735 -0.05038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23518 0.00000 0.00000 0.23518 0.00000 0.00000 0.00000 0.23518 0.00000 0.00000 0.23518 0.00000 0.00000 0.00000 -0.47037 0.00000 0.00000 -0.47037 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66630E+00 :EFG003: EFG = 1.21901 *10**21 V / m**2 V20 TOT/SRF= 1.05569 -0.05363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60950 0.00000 0.00000 -0.60950 0.00000 0.00000 0.00000 -0.60950 0.00000 0.00000 -0.60950 0.00000 0.00000 0.00000 1.21901 0.00000 0.00000 1.21901 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10427E+00 :EFG004: EFG = 1.08348 *10**21 V / m**2 V20 TOT/SRF= 0.93832 0.00522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54174 0.00000 0.00000 -0.54174 0.00000 0.00000 0.00000 -0.54174 0.00000 0.00000 -0.54174 0.00000 0.00000 0.00000 1.08348 0.00000 0.00000 1.08348 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.424 0.000 0.000 446.424 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.132 0.000 0.000 919.132 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689463E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689463E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817480E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817480E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747832E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747832E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125410E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125410E-02 :DEN : DENSITY INTEGRALS = -15949.686865 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22516 -0.39654 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61752 0.22516 -0.84269 v5,v5c,v5x -1.21103 -0.39654 -0.81449 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35865 1.00384 -0.64520 v5,v5c,v5x 0.35865 1.00384 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3188115 -3.3188115 -3.3137075 -3.3137075 -3.3053039 :EIG00006: -3.3041569 -1.6913746 -1.6739335 -0.7678145 -0.6602157 :EIG00011: -0.5030801 -0.5030801 -0.4783696 -0.4680543 -0.4680543 :EIG00016: -0.3797060 -0.2203078 -0.1125993 0.2689910 0.3084099 :EIG00021: 0.3147215 0.3306820 0.3306820 0.3433580 0.3433580 :EIG00026: 0.3573034 0.4007923 0.4063427 0.4063427 0.4522287 :EIG00031: 0.4522287 0.5168284 0.5502412 0.5807239 0.5849149 :EIG00036: 0.5849149 0.6049737 0.7367539 0.7876463 0.8005083 :EIG00041: 0.8005083 0.8124872 0.8750501 0.8802986 0.8894678 :EIG00046: 0.8894678 0.8989810 0.8989810 0.9007955 0.9024038 :EIG00051: 0.9108250 0.9108250 0.9147933 0.9195916 0.9241770 :EIG00056: 0.9241770 0.9551157 0.9735633 1.0001360 1.0324223 :EIG00061: 1.0558266 1.0892044 1.1239873 1.1239873 1.1247671 :EIG00066: 1.1300435 1.1300435 1.2249207 1.2981228 1.2981228 :EIG00071: 1.3101847 1.3896011 1.4509023 1.4509023 1.4801726 :EIG00076: 1.5034018 1.5182327 1.5730889 1.6779421 1.6779421 :EIG00081: 1.7019679 1.7509611 1.7509611 1.9063177 1.9476774 :EIG00086: 1.9476774 1.9626547 1.9910137 1.9910137 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383774 0.448659 2.00000000 :BAN00029: 29 0.400816 0.452712 2.00000000 :BAN00030: 30 0.424931 0.462656 2.00000000 :BAN00031: 31 0.452229 0.477825 2.00000000 :BAN00032: 32 0.464346 0.522735 2.00000000 :BAN00033: 33 0.491446 0.550241 2.00000000 :BAN00034: 34 0.492862 0.585363 1.99847235 :BAN00035: 35 0.521039 0.585363 1.99706124 :BAN00036: 36 0.530262 0.599136 1.77935723 :BAN00037: 37 0.550625 0.707949 0.12030251 :BAN00038: 38 0.552078 0.738319 0.10480667 :BAN00039: 39 0.627534 0.788634 0.00000000 :BAN00040: 40 0.627958 0.800508 0.00000000 :BAN00041: 41 0.791519 0.877017 0.00000000 :BAN00042: 42 0.812487 0.878178 0.00000000 :BAN00043: 43 0.856733 0.884166 0.00000000 Energy to separate low and high energystates: 0.16496 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08356 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65439 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867510 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1087 0.0247 2.0966 4.2800 0.0000 1.2529 1.2965 1.0859 2.4734 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2713 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3173 0.4107 6.0183 0.5062 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.567900 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907238 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6885 0.0983 0.0102 0.5638 1.1247 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3349 0.0014 -1.4302 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6707 0.4121 0.0969 0.5000 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.385658 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419015 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1815 -0.5471 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3116 0.3253 0.0161 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.301337 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446113 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6651 4.7156 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3567 0.2883 0.3482 0.3604 0.3464 0.1564 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.102849 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.389244226 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1896719421 = 26.1155007522 sum_i Sigma_oo(i)*n(i)/2= 81.5530582333 *n/2= 81.5482919882 :EORB -0.640705385442 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212736366 Ry :2S 001: 2S -59.140514055 Ry :2PP001: 2P* -50.842437205 Ry :2P 001: 2P -49.925037962 Ry :3S 001: 3S -5.805881071 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.386 0.000 0.000 -398.386 :1S 002: 1S -152.080636019 Ry :2S 002: 2S -11.709764217 Ry :2PP002: 2P* -8.115140721 Ry :2P 002: 2P -8.047825177 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507792210 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.928 0.000 0.000 -791.928 :1S 004: 1S -2844.631642599 Ry :2S 004: 2S -451.615847831 Ry :2PP004: 2P* -425.830146998 Ry :2P 004: 2P -395.464797387 Ry :3S 004: 3S -95.620777194 Ry :3PP004: 3P* -84.754813169 Ry :3P 004: 3P -78.836333415 Ry :3DD004: 3D* -59.814481148 Ry :3D 004: 3D -58.548324284 Ry :4S 004: 4S -18.326963882 Ry :4PP004: 4P* -14.330177589 Ry :4P 004: 4P -13.072443593 Ry :4DD004: 4D* -6.524110783 Ry :4D 004: 4D -6.306009231 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201742 0.000000 14883.127446 14889.329188 :RTO002: 2 12.229978 0.000000 2355.949980 2368.179958 :RTO003: 3 15.205379 0.000000 304.047082 319.252462 :RTO004: 4 321.393612 0.000000 350518.795045 350840.188657 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7202141 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659842 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9063069 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190149 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433085 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7307339 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664550 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056101 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188960 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436720 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005631 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006371 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001008 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003231 :DIS : CHARGE DISTANCE ( 0.0006371 for atom 2 spin 1) 0.0004060 :BIG check (qbig,qrms,qtot) 0.212D-03 0.324D-03 0.406D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73721 DISTAN 0.0004104 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0004815 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 203 :INFO : Reduction 0.9648 Expected 0.4145 Next 0.2108 All 0.9650 :INFO : Bounds 0.502D-01 0.200D+00 0.474D+00 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.910 RED 0.965 PRED 0.414 NEXT 0.211 :INFO : DMIXM and Projections 0.502D-01 0.211D+00 :DIRP : |BROYD|= 0.240D-02 |PRATT|= 0.303D-03 ANGLE= 92.2 DEGREES :DIRB : |BROYD|= 0.659D-02 |PRATT|= 0.106D-02 ANGLE= 105.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7306215 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664120 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057828 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189194 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435750 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550137 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.038 0.000 0.000 48.038 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.204 0.000 0.000 127.204 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.038 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.204 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.038000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.204000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE599:599. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51517E+00 :EFG001: EFG = 1.72177 *10**21 V / m**2 V20 TOT/SRF= 1.49110 -0.07343 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86088 0.00000 0.00000 -0.86088 0.00000 0.00000 0.00000 -0.86088 0.00000 0.00000 -0.86088 0.00000 0.00000 0.00000 1.72177 0.00000 0.00000 1.72177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33865E+00 :EFG002: EFG = -0.46100 *10**21 V / m**2 V20 TOT/SRF= -0.39924 -0.05053 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23050 0.00000 0.00000 0.23050 0.00000 0.00000 0.00000 0.23050 0.00000 0.00000 0.23050 0.00000 0.00000 0.00000 -0.46100 0.00000 0.00000 -0.46100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66622E+00 :EFG003: EFG = 1.22335 *10**21 V / m**2 V20 TOT/SRF= 1.05945 -0.05367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61168 0.00000 0.00000 -0.61168 0.00000 0.00000 0.00000 -0.61168 0.00000 0.00000 -0.61168 0.00000 0.00000 0.00000 1.22335 0.00000 0.00000 1.22335 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10421E+00 :EFG004: EFG = 1.09554 *10**21 V / m**2 V20 TOT/SRF= 0.94876 0.00519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54777 0.00000 0.00000 -0.54777 0.00000 0.00000 0.00000 -0.54777 0.00000 0.00000 -0.54777 0.00000 0.00000 0.00000 1.09554 0.00000 0.00000 1.09554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.062 0.000 0.000 447.062 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.450 0.000 0.000 919.450 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696515E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696515E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2825217E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2825217E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748217E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748217E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125931E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125931E-02 :DEN : DENSITY INTEGRALS = -15949.666081 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22509 -0.39634 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61759 0.22509 -0.84268 v5,v5c,v5x -1.21086 -0.39634 -0.81452 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00384 -0.64522 v5,v5c,v5x 0.35862 1.00384 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186840 -3.3186840 -3.3135799 -3.3135799 -3.3053632 :EIG00006: -3.3042165 -1.6914995 -1.6740590 -0.7678942 -0.6602906 :EIG00011: -0.5031910 -0.5031910 -0.4784697 -0.4681666 -0.4681666 :EIG00016: -0.3797852 -0.2202511 -0.1125240 0.2689972 0.3084562 :EIG00021: 0.3146452 0.3306173 0.3306173 0.3433881 0.3433881 :EIG00026: 0.3573228 0.4009185 0.4063844 0.4063844 0.4521566 :EIG00031: 0.4521566 0.5168090 0.5503898 0.5807232 0.5849421 :EIG00036: 0.5849421 0.6051115 0.7367616 0.7875919 0.8005385 :EIG00041: 0.8005385 0.8123955 0.8751528 0.8801237 0.8892957 :EIG00046: 0.8892957 0.8988245 0.8988245 0.9006315 0.9022786 :EIG00051: 0.9106551 0.9106551 0.9147792 0.9194375 0.9239964 :EIG00056: 0.9239964 0.9550390 0.9734237 1.0000634 1.0323120 :EIG00061: 1.0557347 1.0891671 1.1239826 1.1239826 1.1247456 :EIG00066: 1.1299921 1.1299921 1.2249026 1.2981028 1.2981028 :EIG00071: 1.3101266 1.3896062 1.4509020 1.4509020 1.4802226 :EIG00076: 1.5034296 1.5182796 1.5730619 1.6779346 1.6779346 :EIG00081: 1.7020068 1.7509302 1.7509302 1.9062999 1.9476753 :EIG00086: 1.9476753 1.9626456 1.9909987 1.9909987 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383735 0.448687 2.00000000 :BAN00029: 29 0.400942 0.452670 2.00000000 :BAN00030: 30 0.424882 0.462680 2.00000000 :BAN00031: 31 0.452157 0.477904 2.00000000 :BAN00032: 32 0.464376 0.522715 2.00000000 :BAN00033: 33 0.491482 0.550390 2.00000000 :BAN00034: 34 0.492916 0.585389 1.99845199 :BAN00035: 35 0.521104 0.585389 1.99701960 :BAN00036: 36 0.530293 0.599142 1.77978557 :BAN00037: 37 0.550708 0.707984 0.12012482 :BAN00038: 38 0.552149 0.738335 0.10461802 :BAN00039: 39 0.627620 0.788635 0.00000000 :BAN00040: 40 0.628044 0.800538 0.00000000 :BAN00041: 41 0.791538 0.876850 0.00000000 :BAN00042: 42 0.812395 0.878037 0.00000000 :BAN00043: 43 0.856619 0.884029 0.00000000 Energy to separate low and high energystates: 0.16503 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08357 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65441 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867396 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1086 0.0246 2.0966 4.2800 0.0000 1.2533 1.2961 1.0855 2.4737 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2712 0.0904 -0.1325 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3173 0.4107 6.0182 0.5062 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.521435 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907069 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6884 0.0983 0.0102 0.5638 1.1246 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3350 0.0014 -1.4301 0.0004 -1.9306 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6706 0.4121 0.0969 0.5000 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.384932 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419005 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3116 0.3253 0.0161 0.3699 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.300386 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446321 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3567 0.2883 0.3482 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.102709 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.389844896 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1896719421 = 26.1155007522 sum_i Sigma_oo(i)*n(i)/2= 81.5530582333 *n/2= 81.5482919882 :EORB -0.640705385442 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212718558 Ry :2S 001: 2S -59.140459006 Ry :2PP001: 2P* -50.842386952 Ry :2P 001: 2P -49.924987310 Ry :3S 001: 3S -5.805814213 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.125 0.000 0.000 -399.125 :1S 002: 1S -152.080511854 Ry :2S 002: 2S -11.709631426 Ry :2PP002: 2P* -8.115008616 Ry :2P 002: 2P -8.047693059 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507850464 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.807 0.000 0.000 -791.807 :1S 004: 1S -2844.631937695 Ry :2S 004: 2S -451.616135716 Ry :2PP004: 2P* -425.830436091 Ry :2P 004: 2P -395.465086031 Ry :3S 004: 3S -95.621052892 Ry :3PP004: 3P* -84.755089625 Ry :3P 004: 3P -78.836608817 Ry :3DD004: 3D* -59.814758699 Ry :3D 004: 3D -58.548601526 Ry :4S 004: 4S -18.327195189 Ry :4PP004: 4P* -14.330406119 Ry :4P 004: 4P -13.072668564 Ry :4DD004: 4D* -6.524327636 Ry :4D 004: 4D -6.306224818 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201938 0.000000 14883.122075 14889.324013 :RTO002: 2 12.229349 0.000000 2355.950658 2368.180007 :RTO003: 3 15.205319 0.000000 304.047059 319.252378 :RTO004: 4 321.399391 0.000000 350518.783051 350840.182442 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7203801 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8658705 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061388 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190055 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435168 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7306215 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664120 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057828 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189194 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435750 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004627 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003244 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000733 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000725 :DIS : CHARGE DISTANCE ( 0.0004627 for atom 1 spin 1) 0.0002332 :BIG check (qbig,qrms,qtot) 0.154D-03 0.203D-03 0.233D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73639 DISTAN 0.0004617 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0005706 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 204 :INFO : Reduction 1.1554 Expected 0.2108 Next 0.1638 All 1.1804 :INFO : Bounds 0.426D-01 0.200D+00 0.610D+00 0.426D-01 :DIRM : MEMORY 8/8 RESCALE 3.851 RED 1.155 PRED 0.211 NEXT 0.164 :INFO : DMIXM and Projections 0.426D-01 0.164D+00 :DIRP : |BROYD|= 0.524D-03 |PRATT|= 0.284D-03 ANGLE= 133.6 DEGREES :DIRB : |BROYD|= 0.181D-02 |PRATT|= 0.106D-02 ANGLE= 136.8 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305940 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664371 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057692 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189232 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435734 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550126 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.937 0.000 0.000 47.937 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.643 0.000 0.000 127.643 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 47.937 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.643 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 47.937000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.643000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE600:600. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51518E+00 :EFG001: EFG = 1.73745 *10**21 V / m**2 V20 TOT/SRF= 1.50468 -0.07336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86873 0.00000 0.00000 -0.86873 0.00000 0.00000 0.00000 -0.86873 0.00000 0.00000 -0.86873 0.00000 0.00000 0.00000 1.73745 0.00000 0.00000 1.73745 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33865E+00 :EFG002: EFG = -0.45963 *10**21 V / m**2 V20 TOT/SRF= -0.39805 -0.05056 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22981 0.00000 0.00000 0.22981 0.00000 0.00000 0.00000 0.22981 0.00000 0.00000 0.22981 0.00000 0.00000 0.00000 -0.45963 0.00000 0.00000 -0.45963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66621E+00 :EFG003: EFG = 1.22330 *10**21 V / m**2 V20 TOT/SRF= 1.05941 -0.05367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61165 0.00000 0.00000 -0.61165 0.00000 0.00000 0.00000 -0.61165 0.00000 0.00000 -0.61165 0.00000 0.00000 0.00000 1.22330 0.00000 0.00000 1.22330 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10421E+00 :EFG004: EFG = 1.09304 *10**21 V / m**2 V20 TOT/SRF= 0.94660 0.00518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54652 0.00000 0.00000 -0.54652 0.00000 0.00000 0.00000 -0.54652 0.00000 0.00000 -0.54652 0.00000 0.00000 0.00000 1.09304 0.00000 0.00000 1.09304 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.111 0.000 0.000 447.111 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.232 0.000 0.000 919.232 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4698721E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4698721E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2826866E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2826866E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748233E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748233E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125998E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125998E-02 :DEN : DENSITY INTEGRALS = -15949.664841 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22509 -0.39630 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61759 0.22509 -0.84268 v5,v5c,v5x -1.21082 -0.39630 -0.81452 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00385 -0.64522 v5,v5c,v5x 0.35862 1.00385 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186590 -3.3186590 -3.3135548 -3.3135548 -3.3054016 :EIG00006: -3.3042548 -1.6915045 -1.6740642 -0.7678943 -0.6602890 :EIG00011: -0.5031960 -0.5031960 -0.4784731 -0.4681720 -0.4681720 :EIG00016: -0.3797867 -0.2202471 -0.1125228 0.2690035 0.3084526 :EIG00021: 0.3146447 0.3306172 0.3306172 0.3433840 0.3433840 :EIG00026: 0.3573318 0.4009462 0.4063845 0.4063845 0.4521571 :EIG00031: 0.4521571 0.5167904 0.5504233 0.5807089 0.5849376 :EIG00036: 0.5849376 0.6051417 0.7367613 0.7875825 0.8005315 :EIG00041: 0.8005315 0.8123880 0.8751723 0.8801175 0.8892887 :EIG00046: 0.8892887 0.8988184 0.8988184 0.9006243 0.9022732 :EIG00051: 0.9106490 0.9106490 0.9147775 0.9194320 0.9239891 :EIG00056: 0.9239891 0.9550341 0.9734173 1.0000594 1.0323046 :EIG00061: 1.0557296 1.0891644 1.1239842 1.1239842 1.1247424 :EIG00066: 1.1299911 1.1299911 1.2249001 1.2981009 1.2981009 :EIG00071: 1.3101211 1.3896081 1.4509031 1.4509031 1.4802265 :EIG00076: 1.5034274 1.5182802 1.5730591 1.6779346 1.6779346 :EIG00081: 1.7020117 1.7509285 1.7509285 1.9062979 1.9476730 :EIG00086: 1.9476730 1.9626443 1.9909964 1.9909964 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383736 0.448689 2.00000000 :BAN00029: 29 0.400970 0.452672 2.00000000 :BAN00030: 30 0.424882 0.462677 2.00000000 :BAN00031: 31 0.452157 0.477917 2.00000000 :BAN00032: 32 0.464373 0.522696 2.00000000 :BAN00033: 33 0.491479 0.550423 2.00000000 :BAN00034: 34 0.492920 0.585385 1.99844399 :BAN00035: 35 0.521111 0.585385 1.99700302 :BAN00036: 36 0.530289 0.599130 1.77995472 :BAN00037: 37 0.550723 0.707984 0.12005332 :BAN00038: 38 0.552160 0.738336 0.10454495 :BAN00039: 39 0.627632 0.788628 0.00000000 :BAN00040: 40 0.628056 0.800531 0.00000000 :BAN00041: 41 0.791531 0.876843 0.00000000 :BAN00042: 42 0.812388 0.878032 0.00000000 :BAN00043: 43 0.856612 0.884022 0.00000000 Energy to separate low and high energystates: 0.16504 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08356 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65441 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867386 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1086 0.0246 2.0966 4.2800 0.0000 1.2535 1.2959 1.0854 2.4738 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2712 0.0904 -0.1325 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3173 0.4107 6.0182 0.5062 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.504552 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907085 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6884 0.0983 0.0102 0.5638 1.1246 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3350 0.0014 -1.4301 0.0004 -1.9306 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6706 0.4121 0.0969 0.5000 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.385222 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418990 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3116 0.3253 0.0161 0.3699 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.300336 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446327 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3567 0.2883 0.3482 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.101984 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.389790976 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1896719421 = 26.1155007522 sum_i Sigma_oo(i)*n(i)/2= 81.5530582333 *n/2= 81.5482919882 :EORB -0.640705385442 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212739059 Ry :2S 001: 2S -59.140472889 Ry :2PP001: 2P* -50.842401935 Ry :2P 001: 2P -49.925002193 Ry :3S 001: 3S -5.805810916 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.257 0.000 0.000 -399.257 :1S 002: 1S -152.080528809 Ry :2S 002: 2S -11.709642304 Ry :2PP002: 2P* -8.115020003 Ry :2P 002: 2P -8.047704419 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507843343 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.606 0.000 0.000 -791.606 :1S 004: 1S -2844.631946184 Ry :2S 004: 2S -451.616144390 Ry :2PP004: 2P* -425.830444711 Ry :2P 004: 2P -395.465094669 Ry :3S 004: 3S -95.621061925 Ry :3PP004: 3P* -84.755098646 Ry :3P 004: 3P -78.836617839 Ry :3DD004: 3D* -59.814767692 Ry :3D 004: 3D -58.548610523 Ry :4S 004: 4S -18.327203344 Ry :4PP004: 4P* -14.330414189 Ry :4P 004: 4P -13.072676534 Ry :4DD004: 4D* -6.524335363 Ry :4D 004: 4D -6.306232509 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201924 0.000000 14883.122334 14889.324258 :RTO002: 2 12.229409 0.000000 2355.950726 2368.180135 :RTO003: 3 15.205296 0.000000 304.047053 319.252349 :RTO004: 4 321.399608 0.000000 350518.782761 350840.182370 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7203882 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8658601 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061544 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189902 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435229 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305940 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664371 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057692 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189232 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435734 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005011 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003502 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000550 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000719 :DIS : CHARGE DISTANCE ( 0.0005011 for atom 1 spin 1) 0.0002445 :BIG check (qbig,qrms,qtot) 0.167D-03 0.219D-03 0.245D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73643 DISTAN 0.0004952 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0006141 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 205 :INFO : Reduction 1.0744 Expected 0.1638 Next 0.1562 All 1.0759 :INFO : Bounds 0.396D-01 0.200D+00 0.640D+00 0.396D-01 :DIRM : MEMORY 8/8 RESCALE 3.798 RED 1.074 PRED 0.164 NEXT 0.156 :INFO : DMIXM and Projections 0.396D-01 0.156D+00 :DIRP : |BROYD|= 0.174D-03 |PRATT|= 0.279D-03 ANGLE= 152.3 DEGREES :DIRB : |BROYD|= 0.605D-03 |PRATT|= 0.106D-02 ANGLE= 149.1 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305944 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664368 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057607 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189213 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435841 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550134 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.854 0.000 0.000 47.854 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.626 0.000 0.000 127.626 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 47.854 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.626 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 47.854000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.626000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE601:601. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51519E+00 :EFG001: EFG = 1.74257 *10**21 V / m**2 V20 TOT/SRF= 1.50911 -0.07332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.87128 0.00000 0.00000 -0.87128 0.00000 0.00000 0.00000 -0.87128 0.00000 0.00000 -0.87128 0.00000 0.00000 0.00000 1.74257 0.00000 0.00000 1.74257 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33865E+00 :EFG002: EFG = -0.45909 *10**21 V / m**2 V20 TOT/SRF= -0.39759 -0.05057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22955 0.00000 0.00000 0.22955 0.00000 0.00000 0.00000 0.22955 0.00000 0.00000 0.22955 0.00000 0.00000 0.00000 -0.45909 0.00000 0.00000 -0.45909 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66621E+00 :EFG003: EFG = 1.22338 *10**21 V / m**2 V20 TOT/SRF= 1.05948 -0.05366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61169 0.00000 0.00000 -0.61169 0.00000 0.00000 0.00000 -0.61169 0.00000 0.00000 -0.61169 0.00000 0.00000 0.00000 1.22338 0.00000 0.00000 1.22338 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10421E+00 :EFG004: EFG = 1.09261 *10**21 V / m**2 V20 TOT/SRF= 0.94623 0.00517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54630 0.00000 0.00000 -0.54630 0.00000 0.00000 0.00000 -0.54630 0.00000 0.00000 -0.54630 0.00000 0.00000 0.00000 1.09261 0.00000 0.00000 1.09261 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.970 0.000 0.000 446.970 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.029 0.000 0.000 919.029 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4699350E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4699350E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2827354E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2827354E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748206E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748206E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125998E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125998E-02 :DEN : DENSITY INTEGRALS = -15949.665641 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22509 -0.39628 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61759 0.22509 -0.84268 v5,v5c,v5x -1.21081 -0.39628 -0.81452 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00385 -0.64522 v5,v5c,v5x 0.35862 1.00385 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186528 -3.3186528 -3.3135486 -3.3135486 -3.3054181 :EIG00006: -3.3042714 -1.6914996 -1.6740591 -0.7678936 -0.6602899 :EIG00011: -0.5031925 -0.5031925 -0.4784686 -0.4681684 -0.4681684 :EIG00016: -0.3797840 -0.2202461 -0.1125251 0.2690048 0.3084484 :EIG00021: 0.3146437 0.3306172 0.3306172 0.3433799 0.3433799 :EIG00026: 0.3573340 0.4009544 0.4063826 0.4063826 0.4521566 :EIG00031: 0.4521566 0.5167806 0.5504330 0.5807001 0.5849340 :EIG00036: 0.5849340 0.6051502 0.7367597 0.7875805 0.8005258 :EIG00041: 0.8005258 0.8123889 0.8751791 0.8801246 0.8892952 :EIG00046: 0.8892952 0.8988252 0.8988252 0.9006308 0.9022781 :EIG00051: 0.9106565 0.9106565 0.9147792 0.9194381 0.9239961 :EIG00056: 0.9239961 0.9550352 0.9734223 1.0000605 1.0323060 :EIG00061: 1.0557313 1.0891644 1.1239851 1.1239851 1.1247398 :EIG00066: 1.1299935 1.1299935 1.2248998 1.2981000 1.2981000 :EIG00071: 1.3101194 1.3896098 1.4509041 1.4509041 1.4802262 :EIG00076: 1.5034250 1.5182780 1.5730591 1.6779351 1.6779351 :EIG00081: 1.7020150 1.7509275 1.7509275 1.9062969 1.9476711 :EIG00086: 1.9476711 1.9626445 1.9909964 1.9909964 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383736 0.448690 2.00000000 :BAN00029: 29 0.400978 0.452672 2.00000000 :BAN00030: 30 0.424881 0.462674 2.00000000 :BAN00031: 31 0.452157 0.477920 2.00000000 :BAN00032: 32 0.464369 0.522686 2.00000000 :BAN00033: 33 0.491475 0.550433 2.00000000 :BAN00034: 34 0.492920 0.585381 1.99843905 :BAN00035: 35 0.521111 0.585381 1.99699205 :BAN00036: 36 0.530285 0.599122 1.78003160 :BAN00037: 37 0.550727 0.707981 0.12002277 :BAN00038: 38 0.552162 0.738335 0.10451453 :BAN00039: 39 0.627634 0.788624 0.00000000 :BAN00040: 40 0.628058 0.800526 0.00000000 :BAN00041: 41 0.791526 0.876850 0.00000000 :BAN00042: 42 0.812389 0.878037 0.00000000 :BAN00043: 43 0.856615 0.884027 0.00000000 Energy to separate low and high energystates: 0.16504 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08356 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65440 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867388 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1086 0.0246 2.0966 4.2800 0.0000 1.2536 1.2959 1.0853 2.4738 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2712 0.0904 -0.1325 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3173 0.4107 6.0182 0.5062 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.498461 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907099 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6884 0.0983 0.0102 0.5638 1.1246 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3350 0.0014 -1.4300 0.0004 -1.9306 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6706 0.4121 0.0969 0.5000 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.385408 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418998 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3116 0.3253 0.0161 0.3699 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.300316 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446311 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3567 0.2883 0.3482 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.101599 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.389787324 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1896719421 = 26.1155007522 sum_i Sigma_oo(i)*n(i)/2= 81.5530582333 *n/2= 81.5482919882 :EORB -0.640705385442 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212743007 Ry :2S 001: 2S -59.140477231 Ry :2PP001: 2P* -50.842406272 Ry :2P 001: 2P -49.925006530 Ry :3S 001: 3S -5.805812537 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.167 0.000 0.000 -399.167 :1S 002: 1S -152.080546885 Ry :2S 002: 2S -11.709653924 Ry :2PP002: 2P* -8.115032148 Ry :2P 002: 2P -8.047716538 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507847987 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.423 0.000 0.000 -791.423 :1S 004: 1S -2844.631928678 Ry :2S 004: 2S -451.616128282 Ry :2PP004: 2P* -425.830428300 Ry :2P 004: 2P -395.465078365 Ry :3S 004: 3S -95.621048504 Ry :3PP004: 3P* -84.755085090 Ry :3P 004: 3P -78.836604426 Ry :3DD004: 3D* -59.814753906 Ry :3D 004: 3D -58.548596786 Ry :4S 004: 4S -18.327193230 Ry :4PP004: 4P* -14.330404205 Ry :4P 004: 4P -13.072666736 Ry :4DD004: 4D* -6.524325942 Ry :4D 004: 4D -6.306223152 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201921 0.000000 14883.122321 14889.324242 :RTO002: 2 12.229459 0.000000 2355.950792 2368.180251 :RTO003: 3 15.205311 0.000000 304.047057 319.252368 :RTO004: 4 321.399275 0.000000 350518.781975 350840.181250 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7203732 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8658620 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061685 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189977 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435069 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305944 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664368 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057607 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189213 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435841 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005100 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003702 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000649 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000845 :DIS : CHARGE DISTANCE ( 0.0005100 for atom 1 spin 1) 0.0002574 :BIG check (qbig,qrms,qtot) 0.170D-03 0.226D-03 0.257D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73642 DISTAN 0.0005102 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0006311 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 206 :INFO : Reduction 1.0290 Expected 0.1562 Next 0.1335 All 1.0279 :INFO : Bounds 0.385D-01 0.200D+00 0.749D+00 0.385D-01 :DIRM : MEMORY 8/8 RESCALE 3.748 RED 1.029 PRED 0.156 NEXT 0.134 :INFO : DMIXM and Projections 0.385D-01 0.134D+00 :DIRP : |BROYD|= 0.686D-03 |PRATT|= 0.276D-03 ANGLE= 48.5 DEGREES :DIRB : |BROYD|= 0.172D-02 |PRATT|= 0.105D-02 ANGLE= 38.5 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305673 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664861 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057632 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189336 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435334 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550138 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.803 0.000 0.000 47.803 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.606 0.000 0.000 127.606 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 47.803 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.606 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 47.803000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.606000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE602:602. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51518E+00 :EFG001: EFG = 1.73123 *10**21 V / m**2 V20 TOT/SRF= 1.49929 -0.07350 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86562 0.00000 0.00000 -0.86562 0.00000 0.00000 0.00000 -0.86562 0.00000 0.00000 -0.86562 0.00000 0.00000 0.00000 1.73123 0.00000 0.00000 1.73123 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33866E+00 :EFG002: EFG = -0.46120 *10**21 V / m**2 V20 TOT/SRF= -0.39941 -0.05050 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23060 0.00000 0.00000 0.23060 0.00000 0.00000 0.00000 0.23060 0.00000 0.00000 0.23060 0.00000 0.00000 0.00000 -0.46120 0.00000 0.00000 -0.46120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66622E+00 :EFG003: EFG = 1.22226 *10**21 V / m**2 V20 TOT/SRF= 1.05850 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61113 0.00000 0.00000 -0.61113 0.00000 0.00000 0.00000 -0.61113 0.00000 0.00000 -0.61113 0.00000 0.00000 0.00000 1.22226 0.00000 0.00000 1.22226 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10420E+00 :EFG004: EFG = 1.08960 *10**21 V / m**2 V20 TOT/SRF= 0.94362 0.00519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54480 0.00000 0.00000 -0.54480 0.00000 0.00000 0.00000 -0.54480 0.00000 0.00000 -0.54480 0.00000 0.00000 0.00000 1.08960 0.00000 0.00000 1.08960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.828 0.000 0.000 447.828 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.806 0.000 0.000 919.806 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4698261E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4698261E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2826165E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2826165E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748330E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748330E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126024E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126024E-02 :DEN : DENSITY INTEGRALS = -15949.661778 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22509 -0.39635 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61759 0.22509 -0.84268 v5,v5c,v5x -1.21086 -0.39635 -0.81451 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35863 1.00384 -0.64522 v5,v5c,v5x 0.35863 1.00384 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186708 -3.3186708 -3.3135666 -3.3135666 -3.3053774 :EIG00006: -3.3042307 -1.6915179 -1.6740782 -0.7678870 -0.6602730 :EIG00011: -0.5032044 -0.5032044 -0.4784858 -0.4681815 -0.4681815 :EIG00016: -0.3797913 -0.2202544 -0.1125213 0.2690054 0.3084601 :EIG00021: 0.3146583 0.3306256 0.3306256 0.3433910 0.3433910 :EIG00026: 0.3573313 0.4009295 0.4063868 0.4063868 0.4521694 :EIG00031: 0.4521694 0.5168089 0.5504056 0.5807273 0.5849418 :EIG00036: 0.5849418 0.6051262 0.7367668 0.7875844 0.8005422 :EIG00041: 0.8005422 0.8123858 0.8751538 0.8800992 0.8892712 :EIG00046: 0.8892712 0.8987993 0.8987993 0.9006058 0.9022595 :EIG00051: 0.9106277 0.9106277 0.9147682 0.9194157 0.9239704 :EIG00056: 0.9239704 0.9550321 0.9734028 1.0000581 1.0323020 :EIG00061: 1.0557264 1.0891646 1.1239827 1.1239827 1.1247530 :EIG00066: 1.1299850 1.1299850 1.2249000 1.2981044 1.2981044 :EIG00071: 1.3101284 1.3896019 1.4508997 1.4508997 1.4802256 :EIG00076: 1.5034314 1.5182854 1.5730593 1.6779329 1.6779329 :EIG00081: 1.7019969 1.7509343 1.7509343 1.9063021 1.9476786 :EIG00086: 1.9476786 1.9626423 1.9909944 1.9909944 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383744 0.448686 2.00000000 :BAN00029: 29 0.400953 0.452680 2.00000000 :BAN00030: 30 0.424892 0.462684 2.00000000 :BAN00031: 31 0.452169 0.477911 2.00000000 :BAN00032: 32 0.464378 0.522715 2.00000000 :BAN00033: 33 0.491489 0.550406 2.00000000 :BAN00034: 34 0.492920 0.585389 1.99845934 :BAN00035: 35 0.521109 0.585389 1.99703856 :BAN00036: 36 0.530298 0.599149 1.77978695 :BAN00037: 37 0.550719 0.707990 0.12011281 :BAN00038: 38 0.552158 0.738340 0.10460234 :BAN00039: 39 0.627626 0.788637 0.00000000 :BAN00040: 40 0.628050 0.800542 0.00000000 :BAN00041: 41 0.791540 0.876826 0.00000000 :BAN00042: 42 0.812386 0.878017 0.00000000 :BAN00043: 43 0.856602 0.884008 0.00000000 Energy to separate low and high energystates: 0.16503 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08358 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65442 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867395 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1086 0.0246 2.0966 4.2800 0.0000 1.2534 1.2960 1.0854 2.4738 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2712 0.0904 -0.1325 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3173 0.4107 6.0182 0.5062 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.513708 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907062 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6884 0.0983 0.0102 0.5638 1.1246 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3349 0.0014 -1.4301 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6706 0.4121 0.0969 0.5000 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.384862 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418936 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3253 0.0161 0.3699 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.300484 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446380 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2882 0.3482 0.3605 0.3464 0.1566 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.102771 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.389735858 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1896719421 = 26.1155007522 sum_i Sigma_oo(i)*n(i)/2= 81.5530582333 *n/2= 81.5482919882 :EORB -0.640705385442 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212764671 Ry :2S 001: 2S -59.140489391 Ry :2PP001: 2P* -50.842419840 Ry :2P 001: 2P -49.925019966 Ry :3S 001: 3S -5.805810836 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.837 0.000 0.000 -399.837 :1S 002: 1S -152.080486882 Ry :2S 002: 2S -11.709623548 Ry :2PP002: 2P* -8.114999382 Ry :2P 002: 2P -8.047683884 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507804815 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.176 0.000 0.000 -792.176 :1S 004: 1S -2844.632000552 Ry :2S 004: 2S -451.616193347 Ry :2PP004: 2P* -425.830494875 Ry :2P 004: 2P -395.465144409 Ry :3S 004: 3S -95.621100395 Ry :3PP004: 3P* -84.755137631 Ry :3P 004: 3P -78.836656298 Ry :3DD004: 3D* -59.814807567 Ry :3D 004: 3D -58.548650211 Ry :4S 004: 4S -18.327231210 Ry :4PP004: 4P* -14.330441710 Ry :4P 004: 4P -13.072703526 Ry :4DD004: 4D* -6.524361358 Ry :4D 004: 4D -6.306258327 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201889 0.000000 14883.123594 14889.325482 :RTO002: 2 12.229355 0.000000 2355.950421 2368.179776 :RTO003: 3 15.205205 0.000000 304.047027 319.252232 :RTO004: 4 321.400691 0.000000 350518.787547 350840.188238 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7204201 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8658687 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061310 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189359 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435760 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305673 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664861 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057632 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189336 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435334 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005325 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003356 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000294 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000587 :DIS : CHARGE DISTANCE ( 0.0005325 for atom 1 spin 1) 0.0002391 :BIG check (qbig,qrms,qtot) 0.177D-03 0.224D-03 0.239D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73666 DISTAN 0.0004659 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0005867 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 207 :INFO : Reduction 0.9214 Expected 0.1335 Next 0.1370 All 0.9285 :INFO : Bounds 0.414D-01 0.200D+00 0.730D+00 0.414D-01 :DIRM : MEMORY 8/8 RESCALE 3.702 RED 0.921 PRED 0.134 NEXT 0.137 :INFO : DMIXM and Projections 0.414D-01 0.137D+00 :DIRP : |BROYD|= 0.153D-03 |PRATT|= 0.268D-03 ANGLE= 38.5 DEGREES :DIRB : |BROYD|= 0.469D-03 |PRATT|= 0.105D-02 ANGLE= 28.9 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305657 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664959 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057655 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189294 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435264 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550134 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 47.991 0.000 0.000 47.991 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.630 0.000 0.000 127.630 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 47.991 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.630 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 47.991000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.630000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE603:603. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51517E+00 :EFG001: EFG = 1.72785 *10**21 V / m**2 V20 TOT/SRF= 1.49636 -0.07355 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.86392 0.00000 0.00000 -0.86392 0.00000 0.00000 0.00000 -0.86392 0.00000 0.00000 -0.86392 0.00000 0.00000 0.00000 1.72785 0.00000 0.00000 1.72785 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33866E+00 :EFG002: EFG = -0.46153 *10**21 V / m**2 V20 TOT/SRF= -0.39969 -0.05049 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23076 0.00000 0.00000 0.23076 0.00000 0.00000 0.00000 0.23076 0.00000 0.00000 0.23076 0.00000 0.00000 0.00000 -0.46153 0.00000 0.00000 -0.46153 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66622E+00 :EFG003: EFG = 1.22210 *10**21 V / m**2 V20 TOT/SRF= 1.05837 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61105 0.00000 0.00000 -0.61105 0.00000 0.00000 0.00000 -0.61105 0.00000 0.00000 -0.61105 0.00000 0.00000 0.00000 1.22210 0.00000 0.00000 1.22210 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10420E+00 :EFG004: EFG = 1.08952 *10**21 V / m**2 V20 TOT/SRF= 0.94355 0.00520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54476 0.00000 0.00000 -0.54476 0.00000 0.00000 0.00000 -0.54476 0.00000 0.00000 -0.54476 0.00000 0.00000 0.00000 1.08952 0.00000 0.00000 1.08952 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.049 0.000 0.000 448.049 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.988 0.000 0.000 919.988 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4698003E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4698003E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2825908E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2825908E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748343E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748343E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126007E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126007E-02 :DEN : DENSITY INTEGRALS = -15949.661207 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22509 -0.39637 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61760 0.22509 -0.84268 v5,v5c,v5x -1.21088 -0.39637 -0.81451 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35863 1.00384 -0.64521 v5,v5c,v5x 0.35863 1.00384 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186778 -3.3186778 -3.3135736 -3.3135736 -3.3053672 :EIG00006: -3.3042204 -1.6915201 -1.6740803 -0.7678901 -0.6602766 :EIG00011: -0.5032059 -0.5032059 -0.4784881 -0.4681828 -0.4681828 :EIG00016: -0.3797937 -0.2202572 -0.1125208 0.2690026 0.3084629 :EIG00021: 0.3146564 0.3306230 0.3306230 0.3433928 0.3433928 :EIG00026: 0.3573276 0.4009210 0.4063866 0.4063866 0.4521662 :EIG00031: 0.4521662 0.5168159 0.5503961 0.5807341 0.5849428 :EIG00036: 0.5849428 0.6051176 0.7367678 0.7875867 0.8005457 :EIG00041: 0.8005457 0.8123870 0.8751462 0.8800963 0.8892689 :EIG00046: 0.8892689 0.8987966 0.8987966 0.9006036 0.9022581 :EIG00051: 0.9106245 0.9106245 0.9147662 0.9194134 0.9239678 :EIG00056: 0.9239678 0.9550325 0.9734008 1.0000583 1.0323025 :EIG00061: 1.0557264 1.0891644 1.1239820 1.1239820 1.1247552 :EIG00066: 1.1299829 1.1299829 1.2248994 1.2981049 1.2981049 :EIG00071: 1.3101294 1.3896002 1.4508986 1.4508986 1.4802248 :EIG00076: 1.5034329 1.5182871 1.5730600 1.6779321 1.6779321 :EIG00081: 1.7019924 1.7509344 1.7509344 1.9063040 1.9476799 :EIG00086: 1.9476799 1.9626419 1.9909942 1.9909942 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383741 0.448683 2.00000000 :BAN00029: 29 0.400945 0.452677 2.00000000 :BAN00030: 30 0.424890 0.462685 2.00000000 :BAN00031: 31 0.452166 0.477907 2.00000000 :BAN00032: 32 0.464380 0.522721 2.00000000 :BAN00033: 33 0.491491 0.550396 2.00000000 :BAN00034: 34 0.492918 0.585390 1.99846524 :BAN00035: 35 0.521107 0.585390 1.99705201 :BAN00036: 36 0.530300 0.599155 1.77971832 :BAN00037: 37 0.550716 0.707992 0.12013772 :BAN00038: 38 0.552156 0.738341 0.10462672 :BAN00039: 39 0.627623 0.788640 0.00000000 :BAN00040: 40 0.628047 0.800546 0.00000000 :BAN00041: 41 0.791544 0.876824 0.00000000 :BAN00042: 42 0.812387 0.878015 0.00000000 :BAN00043: 43 0.856602 0.884006 0.00000000 Energy to separate low and high energystates: 0.16503 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08358 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65442 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867405 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1086 0.0246 2.0966 4.2800 0.0000 1.2533 1.2961 1.0855 2.4738 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2712 0.0904 -0.1325 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3173 0.4107 6.0182 0.5062 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.518154 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907051 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6883 0.0983 0.0102 0.5638 1.1246 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3349 0.0014 -1.4302 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6706 0.4121 0.0969 0.5000 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.384686 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418945 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3253 0.0161 0.3699 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.300496 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446383 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3567 0.2882 0.3482 0.3605 0.3464 0.1566 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.103151 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.389836450 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1896719421 = 26.1155007522 sum_i Sigma_oo(i)*n(i)/2= 81.5530582333 *n/2= 81.5482919882 :EORB -0.640705385442 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212774979 Ry :2S 001: 2S -59.140495650 Ry :2PP001: 2P* -50.842426683 Ry :2P 001: 2P -49.925026756 Ry :3S 001: 3S -5.805812053 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.003 0.000 0.000 -400.003 :1S 002: 1S -152.080474198 Ry :2S 002: 2S -11.709617067 Ry :2PP002: 2P* -8.114992401 Ry :2P 002: 2P -8.047676926 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507811375 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.342 0.000 0.000 -792.342 :1S 004: 1S -2844.632008104 Ry :2S 004: 2S -451.616199923 Ry :2PP004: 2P* -425.830501661 Ry :2P 004: 2P -395.465151121 Ry :3S 004: 3S -95.621105324 Ry :3PP004: 3P* -84.755142638 Ry :3P 004: 3P -78.836661231 Ry :3DD004: 3D* -59.814812705 Ry :3D 004: 3D -58.548655321 Ry :4S 004: 4S -18.327234969 Ry :4PP004: 4P* -14.330445443 Ry :4P 004: 4P -13.072707215 Ry :4DD004: 4D* -6.524364959 Ry :4D 004: 4D -6.306261911 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201884 0.000000 14883.123759 14889.325643 :RTO002: 2 12.229328 0.000000 2355.950361 2368.179689 :RTO003: 3 15.205220 0.000000 304.047029 319.252249 :RTO004: 4 321.400782 0.000000 350518.788027 350840.188808 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7203964 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8658791 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061204 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189451 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435788 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305657 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664959 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057655 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189294 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435264 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005322 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003243 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000254 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000604 :DIS : CHARGE DISTANCE ( 0.0005322 for atom 1 spin 1) 0.0002356 :BIG check (qbig,qrms,qtot) 0.177D-03 0.222D-03 0.236D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73673 DISTAN 0.0004540 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0005732 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 208 :INFO : Reduction 0.9756 Expected 0.1370 Next 0.1146 All 0.9768 :INFO : Bounds 0.424D-01 0.200D+00 0.873D+00 0.424D-01 :DIRM : MEMORY 8/8 RESCALE 3.659 RED 0.976 PRED 0.137 NEXT 0.115 :INFO : DMIXM and Projections 0.424D-01 0.115D+00 :DIRP : |BROYD|= 0.717D-03 |PRATT|= 0.265D-03 ANGLE= 24.0 DEGREES :DIRB : |BROYD|= 0.254D-02 |PRATT|= 0.105D-02 ANGLE= 22.5 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305687 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665226 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057875 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188980 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435074 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550133 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.046 0.000 0.000 48.046 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.646 0.000 0.000 127.646 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.046 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.646 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.046000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.646000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE604:604. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51515E+00 :EFG001: EFG = 1.70807 *10**21 V / m**2 V20 TOT/SRF= 1.47923 -0.07376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85404 0.00000 0.00000 -0.85404 0.00000 0.00000 0.00000 -0.85404 0.00000 0.00000 -0.85404 0.00000 0.00000 0.00000 1.70807 0.00000 0.00000 1.70807 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33866E+00 :EFG002: EFG = -0.46255 *10**21 V / m**2 V20 TOT/SRF= -0.40058 -0.05042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23127 0.00000 0.00000 0.23127 0.00000 0.00000 0.00000 0.23127 0.00000 0.00000 0.23127 0.00000 0.00000 0.00000 -0.46255 0.00000 0.00000 -0.46255 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66621E+00 :EFG003: EFG = 1.22191 *10**21 V / m**2 V20 TOT/SRF= 1.05820 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61095 0.00000 0.00000 -0.61095 0.00000 0.00000 0.00000 -0.61095 0.00000 0.00000 -0.61095 0.00000 0.00000 0.00000 1.22191 0.00000 0.00000 1.22191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10420E+00 :EFG004: EFG = 1.09220 *10**21 V / m**2 V20 TOT/SRF= 0.94587 0.00522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54610 0.00000 0.00000 -0.54610 0.00000 0.00000 0.00000 -0.54610 0.00000 0.00000 -0.54610 0.00000 0.00000 0.00000 1.09220 0.00000 0.00000 1.09220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.002 0.000 0.000 449.002 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.682 0.000 0.000 920.682 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696417E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696417E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2824576E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2824576E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748371E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748371E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125878E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125878E-02 :DEN : DENSITY INTEGRALS = -15949.659660 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22506 -0.39646 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61762 0.22506 -0.84268 v5,v5c,v5x -1.21096 -0.39646 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35863 1.00384 -0.64521 v5,v5c,v5x 0.35863 1.00384 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187199 -3.3187199 -3.3136157 -3.3136157 -3.3053133 :EIG00006: -3.3041664 -1.6915245 -1.6740842 -0.7679116 -0.6603067 :EIG00011: -0.5032085 -0.5032085 -0.4784934 -0.4681842 -0.4681842 :EIG00016: -0.3798055 -0.2202716 -0.1125207 0.2689834 0.3084754 :EIG00021: 0.3146380 0.3306036 0.3306036 0.3433988 0.3433988 :EIG00026: 0.3573037 0.4008720 0.4063826 0.4063826 0.4521407 :EIG00031: 0.4521407 0.5168496 0.5503411 0.5807662 0.5849454 :EIG00036: 0.5849454 0.6050666 0.7367709 0.7876009 0.8005611 :EIG00041: 0.8005611 0.8123971 0.8751062 0.8800901 0.8892664 :EIG00046: 0.8892664 0.8987924 0.8987924 0.9006022 0.9022581 :EIG00051: 0.9106190 0.9106190 0.9147597 0.9194098 0.9239640 :EIG00056: 0.9239640 0.9550371 0.9733979 1.0000612 1.0323088 :EIG00061: 1.0557301 1.0891628 1.1239778 1.1239778 1.1247634 :EIG00066: 1.1299739 1.1299739 1.2248964 1.2981059 1.2981059 :EIG00071: 1.3101322 1.3895929 1.4508936 1.4508936 1.4802182 :EIG00076: 1.5034390 1.5182940 1.5730658 1.6779274 1.6779274 :EIG00081: 1.7019713 1.7509324 1.7509324 1.9063131 1.9476845 :EIG00086: 1.9476845 1.9626407 1.9909936 1.9909936 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383721 0.448667 2.00000000 :BAN00029: 29 0.400896 0.452653 2.00000000 :BAN00030: 30 0.424872 0.462689 2.00000000 :BAN00031: 31 0.452141 0.477882 2.00000000 :BAN00032: 32 0.464384 0.522754 2.00000000 :BAN00033: 33 0.491499 0.550341 2.00000000 :BAN00034: 34 0.492908 0.585391 1.99849467 :BAN00035: 35 0.521093 0.585391 1.99711864 :BAN00036: 36 0.530308 0.599183 1.77936141 :BAN00037: 37 0.550695 0.707997 0.12026928 :BAN00038: 38 0.552140 0.738341 0.10475600 :BAN00039: 39 0.627600 0.788654 0.00000000 :BAN00040: 40 0.628024 0.800561 0.00000000 :BAN00041: 41 0.791560 0.876819 0.00000000 :BAN00042: 42 0.812397 0.878012 0.00000000 :BAN00043: 43 0.856605 0.884006 0.00000000 Energy to separate low and high energystates: 0.16502 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08360 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65443 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867471 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1087 0.0246 2.0966 4.2800 0.0000 1.2530 1.2963 1.0857 2.4737 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2712 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3173 0.4107 6.0182 0.5062 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.543070 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906996 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6883 0.0983 0.0102 0.5638 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4303 0.0004 -1.9306 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6705 0.4121 0.0969 0.5000 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.383749 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419033 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3116 0.3253 0.0161 0.3700 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.300496 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446371 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3567 0.2883 0.3482 0.3605 0.3464 0.1566 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.105154 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.390529449 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1896719421 = 26.1155007522 sum_i Sigma_oo(i)*n(i)/2= 81.5530582333 *n/2= 81.5482919882 :EORB -0.640705385442 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212825303 Ry :2S 001: 2S -59.140525407 Ry :2PP001: 2P* -50.842459323 Ry :2P 001: 2P -49.925059138 Ry :3S 001: 3S -5.805821714 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.678 0.000 0.000 -400.678 :1S 002: 1S -152.080420453 Ry :2S 002: 2S -11.709587953 Ry :2PP002: 2P* -8.114961294 Ry :2P 002: 2P -8.047645911 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507872322 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.944 0.000 0.000 -792.944 :1S 004: 1S -2844.632019025 Ry :2S 004: 2S -451.616208314 Ry :2PP004: 2P* -425.830510561 Ry :2P 004: 2P -395.465159841 Ry :3S 004: 3S -95.621110479 Ry :3PP004: 3P* -84.755147938 Ry :3P 004: 3P -78.836666419 Ry :3DD004: 3D* -59.814818215 Ry :3D 004: 3D -58.548660784 Ry :4S 004: 4S -18.327240031 Ry :4PP004: 4P* -14.330450581 Ry :4P 004: 4P -13.072712430 Ry :4DD004: 4D* -6.524370284 Ry :4D 004: 4D -6.306267254 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201881 0.000000 14883.123795 14889.325676 :RTO002: 2 12.229186 0.000000 2355.950190 2368.179376 :RTO003: 3 15.205362 0.000000 304.047055 319.252417 :RTO004: 4 321.400702 0.000000 350518.787384 350840.188086 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7202230 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659449 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060657 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190327 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435668 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305687 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665226 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057875 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188980 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435074 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005015 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002555 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001117 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000559 :DIS : CHARGE DISTANCE ( 0.0005015 for atom 1 spin 1) 0.0002312 :BIG check (qbig,qrms,qtot) 0.167D-03 0.204D-03 0.231D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73702 DISTAN 0.0003916 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0004979 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 209 :INFO : Reduction 0.8656 Expected 0.1146 Next 0.1253 All 0.8683 :INFO : Bounds 0.489D-01 0.200D+00 0.798D+00 0.489D-01 :DIRM : MEMORY 8/8 RESCALE 3.619 RED 0.866 PRED 0.115 NEXT 0.125 :INFO : DMIXM and Projections 0.489D-01 0.125D+00 :DIRP : |BROYD|= 0.157D-03 |PRATT|= 0.260D-03 ANGLE= 22.2 DEGREES :DIRB : |BROYD|= 0.568D-03 |PRATT|= 0.105D-02 ANGLE= 19.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305622 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665218 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057910 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188972 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435088 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550132 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.324 0.000 0.000 48.324 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.738 0.000 0.000 127.738 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.324 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.738 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.324000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.738000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE605:605. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51514E+00 :EFG001: EFG = 1.70344 *10**21 V / m**2 V20 TOT/SRF= 1.47522 -0.07379 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85172 0.00000 0.00000 -0.85172 0.00000 0.00000 0.00000 -0.85172 0.00000 0.00000 -0.85172 0.00000 0.00000 0.00000 1.70344 0.00000 0.00000 1.70344 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33866E+00 :EFG002: EFG = -0.46261 *10**21 V / m**2 V20 TOT/SRF= -0.40063 -0.05041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23130 0.00000 0.00000 0.23130 0.00000 0.00000 0.00000 0.23130 0.00000 0.00000 0.23130 0.00000 0.00000 0.00000 -0.46261 0.00000 0.00000 -0.46261 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66621E+00 :EFG003: EFG = 1.22201 *10**21 V / m**2 V20 TOT/SRF= 1.05829 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61100 0.00000 0.00000 -0.61100 0.00000 0.00000 0.00000 -0.61100 0.00000 0.00000 -0.61100 0.00000 0.00000 0.00000 1.22201 0.00000 0.00000 1.22201 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10420E+00 :EFG004: EFG = 1.09350 *10**21 V / m**2 V20 TOT/SRF= 0.94700 0.00522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54675 0.00000 0.00000 -0.54675 0.00000 0.00000 0.00000 -0.54675 0.00000 0.00000 -0.54675 0.00000 0.00000 0.00000 1.09350 0.00000 0.00000 1.09350 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.087 0.000 0.000 449.087 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.562 0.000 0.000 920.562 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696003E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696003E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2824247E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2824247E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748369E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748369E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125851E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125851E-02 :DEN : DENSITY INTEGRALS = -15949.660148 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39647 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21097 -0.39647 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35863 1.00384 -0.64521 v5,v5c,v5x 0.35863 1.00384 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187311 -3.3187311 -3.3136268 -3.3136268 -3.3053037 :EIG00006: -3.3041568 -1.6915210 -1.6740807 -0.7679091 -0.6603041 :EIG00011: -0.5032050 -0.5032050 -0.4784908 -0.4681807 -0.4681807 :EIG00016: -0.3798035 -0.2202765 -0.1125246 0.2689814 0.3084748 :EIG00021: 0.3146408 0.3306057 0.3306057 0.3433973 0.3433973 :EIG00026: 0.3573004 0.4008594 0.4063794 0.4063794 0.4521432 :EIG00031: 0.4521432 0.5168539 0.5503272 0.5807698 0.5849437 :EIG00036: 0.5849437 0.6050535 0.7367710 0.7876042 0.8005612 :EIG00041: 0.8005612 0.8124009 0.8750968 0.8800949 0.8892711 :EIG00046: 0.8892711 0.8987964 0.8987964 0.9006067 0.9022617 :EIG00051: 0.9106233 0.9106233 0.9147593 0.9194142 0.9239688 :EIG00056: 0.9239688 0.9550403 0.9734014 1.0000639 1.0323126 :EIG00061: 1.0557336 1.0891632 1.1239768 1.1239768 1.1247655 :EIG00066: 1.1299743 1.1299743 1.2248972 1.2981068 1.2981068 :EIG00071: 1.3101346 1.3895914 1.4508922 1.4508922 1.4802139 :EIG00076: 1.5034369 1.5182929 1.5730679 1.6779262 1.6779262 :EIG00081: 1.7019670 1.7509336 1.7509336 1.9063140 1.9476850 :EIG00086: 1.9476850 1.9626411 1.9909931 1.9909931 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383722 0.448664 2.00000000 :BAN00029: 29 0.400883 0.452654 2.00000000 :BAN00030: 30 0.424874 0.462688 2.00000000 :BAN00031: 31 0.452143 0.477875 2.00000000 :BAN00032: 32 0.464383 0.522759 2.00000000 :BAN00033: 33 0.491498 0.550327 2.00000000 :BAN00034: 34 0.492903 0.585389 1.99849967 :BAN00035: 35 0.521087 0.585389 1.99712987 :BAN00036: 36 0.530307 0.599186 1.77929432 :BAN00037: 37 0.550688 0.707996 0.12029489 :BAN00038: 38 0.552135 0.738340 0.10478126 :BAN00039: 39 0.627593 0.788655 0.00000000 :BAN00040: 40 0.628018 0.800561 0.00000000 :BAN00041: 41 0.791560 0.876824 0.00000000 :BAN00042: 42 0.812401 0.878016 0.00000000 :BAN00043: 43 0.856609 0.884010 0.00000000 Energy to separate low and high energystates: 0.16501 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08360 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65443 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867484 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1087 0.0247 2.0966 4.2800 0.0000 1.2530 1.2963 1.0857 2.4736 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2712 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3173 0.4107 6.0182 0.5062 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.548453 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906995 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6883 0.0983 0.0102 0.5638 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4303 0.0004 -1.9306 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6705 0.4121 0.0969 0.5000 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.383590 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419033 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3116 0.3253 0.0161 0.3700 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.300532 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446366 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3482 0.3605 0.3464 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.105494 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.390592429 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1896719421 = 26.1155007522 sum_i Sigma_oo(i)*n(i)/2= 81.5530582333 *n/2= 81.5482919882 :EORB -0.640705385442 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212832742 Ry :2S 001: 2S -59.140530105 Ry :2PP001: 2P* -50.842464374 Ry :2P 001: 2P -49.925064159 Ry :3S 001: 3S -5.805825730 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.716 0.000 0.000 -400.716 :1S 002: 1S -152.080420699 Ry :2S 002: 2S -11.709589652 Ry :2PP002: 2P* -8.114962873 Ry :2P 002: 2P -8.047647496 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507870349 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.835 0.000 0.000 -792.835 :1S 004: 1S -2844.632009301 Ry :2S 004: 2S -451.616198995 Ry :2PP004: 2P* -425.830501145 Ry :2P 004: 2P -395.465150459 Ry :3S 004: 3S -95.621102276 Ry :3PP004: 3P* -84.755139676 Ry :3P 004: 3P -78.836658228 Ry :3DD004: 3D* -59.814809844 Ry :3D 004: 3D -58.548652436 Ry :4S 004: 4S -18.327233908 Ry :4PP004: 4P* -14.330444552 Ry :4P 004: 4P -13.072706530 Ry :4DD004: 4D* -6.524364628 Ry :4D 004: 4D -6.306261640 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201887 0.000000 14883.123576 14889.325463 :RTO002: 2 12.229183 0.000000 2355.950203 2368.179386 :RTO003: 3 15.205365 0.000000 304.047054 319.252419 :RTO004: 4 321.400584 0.000000 350518.786438 350840.187021 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7202075 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659584 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060645 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190331 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435619 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305622 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665218 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057910 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188972 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435088 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004872 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002507 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001134 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000503 :DIS : CHARGE DISTANCE ( 0.0004872 for atom 1 spin 1) 0.0002254 :BIG check (qbig,qrms,qtot) 0.162D-03 0.199D-03 0.225D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73706 DISTAN 0.0003784 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0004812 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 210 :INFO : Reduction 0.9664 Expected 0.1253 Next 0.1387 All 0.9664 :INFO : Bounds 0.506D-01 0.200D+00 0.721D+00 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 3.713 RED 0.966 PRED 0.125 NEXT 0.139 :INFO : DMIXM and Projections 0.506D-01 0.139D+00 :DIRP : |BROYD|= 0.453D-02 |PRATT|= 0.267D-03 ANGLE= 22.1 DEGREES :DIRB : |BROYD|= 0.158D-01 |PRATT|= 0.105D-02 ANGLE= 18.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7304066 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664478 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059166 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189146 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435178 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550131 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.371 0.000 0.000 48.371 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.727 0.000 0.000 127.727 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.371 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.727 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.371000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.727000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE606:606. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51493E+00 :EFG001: EFG = 1.56867 *10**21 V / m**2 V20 TOT/SRF= 1.35851 -0.07467 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78433 0.00000 0.00000 -0.78433 0.00000 0.00000 0.00000 -0.78433 0.00000 0.00000 -0.78433 0.00000 0.00000 0.00000 1.56867 0.00000 0.00000 1.56867 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.46549 *10**21 V / m**2 V20 TOT/SRF= -0.40312 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23274 0.00000 0.00000 0.23274 0.00000 0.00000 0.00000 0.23274 0.00000 0.00000 0.23274 0.00000 0.00000 0.00000 -0.46549 0.00000 0.00000 -0.46549 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66630E+00 :EFG003: EFG = 1.22491 *10**21 V / m**2 V20 TOT/SRF= 1.06080 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61245 0.00000 0.00000 -0.61245 0.00000 0.00000 0.00000 -0.61245 0.00000 0.00000 -0.61245 0.00000 0.00000 0.00000 1.22491 0.00000 0.00000 1.22491 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10426E+00 :EFG004: EFG = 1.13073 *10**21 V / m**2 V20 TOT/SRF= 0.97924 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56536 0.00000 0.00000 -0.56536 0.00000 0.00000 0.00000 -0.56536 0.00000 0.00000 -0.56536 0.00000 0.00000 0.00000 1.13073 0.00000 0.00000 1.13073 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.985 0.000 0.000 450.985 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.620 0.000 0.000 917.620 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682502E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682502E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814267E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814267E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748410E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748410E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125240E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125240E-02 :DEN : DENSITY INTEGRALS = -15949.670302 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22517 -0.39694 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61751 0.22517 -0.84268 v5,v5c,v5x -1.21144 -0.39694 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35859 1.00381 -0.64521 v5,v5c,v5x 0.35859 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190394 -3.3190394 -3.3139350 -3.3139350 -3.3050190 :EIG00006: -3.3038716 -1.6914455 -1.6740064 -0.7678248 -0.6602041 :EIG00011: -0.5031244 -0.5031244 -0.4784344 -0.4681013 -0.4681013 :EIG00016: -0.3797510 -0.2204001 -0.1126174 0.2689343 0.3084637 :EIG00021: 0.3147367 0.3306787 0.3306787 0.3433649 0.3433649 :EIG00026: 0.3572188 0.4005138 0.4063057 0.4063057 0.4522337 :EIG00031: 0.4522337 0.5169803 0.5499395 0.5808742 0.5849065 :EIG00036: 0.5849065 0.6046913 0.7367745 0.7876871 0.8005706 :EIG00041: 0.8005706 0.8124881 0.8748405 0.8801947 0.8893689 :EIG00046: 0.8893689 0.8988774 0.8988774 0.9007004 0.9023358 :EIG00051: 0.9107071 0.9107071 0.9147462 0.9195041 0.9240682 :EIG00056: 0.9240682 0.9551169 0.9734739 1.0001290 1.0324019 :EIG00061: 1.0558164 1.0891736 1.1239491 1.1239491 1.1248261 :EIG00066: 1.1299819 1.1299819 1.2249226 1.2981322 1.2981322 :EIG00071: 1.3102027 1.3895506 1.4508553 1.4508553 1.4801026 :EIG00076: 1.5033896 1.5182655 1.5731207 1.6778949 1.6778949 :EIG00081: 1.7018567 1.7509692 1.7509692 1.9063322 1.9477009 :EIG00086: 1.9477009 1.9626532 1.9909792 1.9909792 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383755 0.448584 2.00000000 :BAN00029: 29 0.400537 0.452684 2.00000000 :BAN00030: 30 0.424939 0.462663 2.00000000 :BAN00031: 31 0.452234 0.477675 2.00000000 :BAN00032: 32 0.464349 0.522887 2.00000000 :BAN00033: 33 0.491480 0.549940 2.00000000 :BAN00034: 34 0.492794 0.585352 1.99862841 :BAN00035: 35 0.520944 0.585352 1.99741687 :BAN00036: 36 0.530287 0.599279 1.77743863 :BAN00037: 37 0.550491 0.707964 0.12101929 :BAN00038: 38 0.551974 0.738321 0.10549680 :BAN00039: 39 0.627404 0.788685 0.00000000 :BAN00040: 40 0.627830 0.800571 0.00000000 :BAN00041: 41 0.791577 0.876920 0.00000000 :BAN00042: 42 0.812488 0.878096 0.00000000 :BAN00043: 43 0.856691 0.884093 0.00000000 Energy to separate low and high energystates: 0.16486 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08365 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65443 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867847 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3767 6.1089 0.0247 2.0966 4.2801 0.0000 1.2514 1.2975 1.0871 2.4730 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4007 0.3174 0.4106 6.0184 0.5061 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.703300 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906919 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6882 0.0983 0.0102 0.5637 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3343 0.0014 -1.4306 0.0004 -1.9303 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4132 1.6704 0.4120 0.0969 0.4999 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.379249 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418931 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3253 0.0161 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.301574 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446314 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2882 0.3482 0.3605 0.3464 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.114779 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.391988971 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1896719421 = 26.1155007522 sum_i Sigma_oo(i)*n(i)/2= 81.5530582333 *n/2= 81.5482919882 :EORB -0.640705385442 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212977112 Ry :2S 001: 2S -59.140620604 Ry :2PP001: 2P* -50.842561401 Ry :2P 001: 2P -49.925160640 Ry :3S 001: 3S -5.805930647 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.370 0.000 0.000 -401.370 :1S 002: 1S -152.080388908 Ry :2S 002: 2S -11.709602879 Ry :2PP002: 2P* -8.114972370 Ry :2P 002: 2P -8.047657169 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507743004 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.162 0.000 0.000 -790.162 :1S 004: 1S -2844.631821087 Ry :2S 004: 2S -451.616017510 Ry :2PP004: 2P* -425.830317974 Ry :2P 004: 2P -395.464967881 Ry :3S 004: 3S -95.620941429 Ry :3PP004: 3P* -84.754977718 Ry :3P 004: 3P -78.836497614 Ry :3DD004: 3D* -59.814645825 Ry :3D 004: 3D -58.548488847 Ry :4S 004: 4S -18.327113059 Ry :4PP004: 4P* -14.330325500 Ry :4P 004: 4P -13.072589982 Ry :4DD004: 4D* -6.524252660 Ry :4D 004: 4D -6.306150464 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202078 0.000000 14883.117310 14889.319387 :RTO002: 2 12.228960 0.000000 2355.950462 2368.179422 :RTO003: 3 15.205250 0.000000 304.047008 319.252258 :RTO004: 4 321.399003 0.000000 350518.764130 350840.163133 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7199425 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663215 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059880 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189307 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435101 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7304066 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664478 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059166 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189146 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435178 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001704 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000648 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000174 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000533 :DIS : CHARGE DISTANCE ( 0.0001704 for atom 1 spin 1) 0.0000765 :BIG check (qbig,qrms,qtot) 0.568D-04 0.674D-04 0.765D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73782 DISTAN 0.0000904 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0000564 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 211 :INFO : Reduction 0.1881 Expected 0.1387 Next 0.9981 All 0.1275 :INFO : Bounds 0.101D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.537 RED 0.188 PRED 0.139 NEXT 0.998 :INFO : DMIXM and Projections 0.100D+00 0.998D+00 :DIRP : |BROYD|= 0.127D-03 |PRATT|= 0.120D-03 ANGLE= 19.6 DEGREES :DIRB : |BROYD|= 0.288D-03 |PRATT|= 0.266D-03 ANGLE= 18.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7304130 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664325 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059248 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189176 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435186 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550087 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.615 0.000 0.000 49.615 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.458 0.000 0.000 127.458 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.615 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.458 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.615000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.458000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE607:607. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51494E+00 :EFG001: EFG = 1.56937 *10**21 V / m**2 V20 TOT/SRF= 1.35912 -0.07464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78469 0.00000 0.00000 -0.78469 0.00000 0.00000 0.00000 -0.78469 0.00000 0.00000 -0.78469 0.00000 0.00000 0.00000 1.56937 0.00000 0.00000 1.56937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.46586 *10**21 V / m**2 V20 TOT/SRF= -0.40345 -0.05018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23293 0.00000 0.00000 0.23293 0.00000 0.00000 0.00000 0.23293 0.00000 0.00000 0.23293 0.00000 0.00000 0.00000 -0.46586 0.00000 0.00000 -0.46586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66629E+00 :EFG003: EFG = 1.22495 *10**21 V / m**2 V20 TOT/SRF= 1.06084 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61247 0.00000 0.00000 -0.61247 0.00000 0.00000 0.00000 -0.61247 0.00000 0.00000 -0.61247 0.00000 0.00000 0.00000 1.22495 0.00000 0.00000 1.22495 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10426E+00 :EFG004: EFG = 1.13019 *10**21 V / m**2 V20 TOT/SRF= 0.97878 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56510 0.00000 0.00000 -0.56510 0.00000 0.00000 0.00000 -0.56510 0.00000 0.00000 -0.56510 0.00000 0.00000 0.00000 1.13019 0.00000 0.00000 1.13019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.721 0.000 0.000 450.721 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.849 0.000 0.000 917.849 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682096E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682096E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813880E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813880E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748398E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748398E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125263E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125263E-02 :DEN : DENSITY INTEGRALS = -15949.669568 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22516 -0.39692 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61752 0.22516 -0.84268 v5,v5c,v5x -1.21142 -0.39692 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35859 1.00381 -0.64521 v5,v5c,v5x 0.35859 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190376 -3.3190376 -3.3139332 -3.3139332 -3.3050227 :EIG00006: -3.3038753 -1.6914501 -1.6740111 -0.7678282 -0.6602076 :EIG00011: -0.5031291 -0.5031291 -0.4784381 -0.4681060 -0.4681060 :EIG00016: -0.3797537 -0.2203925 -0.1126110 0.2689348 0.3084655 :EIG00021: 0.3147327 0.3306760 0.3306760 0.3433672 0.3433672 :EIG00026: 0.3572199 0.4005192 0.4063102 0.4063102 0.4522304 :EIG00031: 0.4522304 0.5169786 0.5499435 0.5808719 0.5849079 :EIG00036: 0.5849079 0.6046948 0.7367739 0.7876845 0.8005709 :EIG00041: 0.8005709 0.8124841 0.8748460 0.8801883 0.8893627 :EIG00046: 0.8893627 0.8988722 0.8988722 0.9006945 0.9023311 :EIG00051: 0.9107015 0.9107015 0.9147479 0.9194983 0.9240619 :EIG00056: 0.9240619 0.9551124 0.9734698 1.0001253 1.0323979 :EIG00061: 1.0558115 1.0891733 1.1239496 1.1239496 1.1248235 :EIG00066: 1.1299815 1.1299815 1.2249228 1.2981310 1.2981310 :EIG00071: 1.3102005 1.3895524 1.4508569 1.4508569 1.4801064 :EIG00076: 1.5033931 1.5182670 1.5731180 1.6778956 1.6778956 :EIG00081: 1.7018633 1.7509674 1.7509674 1.9063310 1.9477006 :EIG00086: 1.9477006 1.9626535 1.9909804 1.9909804 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383753 0.448588 2.00000000 :BAN00029: 29 0.400543 0.452683 2.00000000 :BAN00030: 30 0.424936 0.462663 2.00000000 :BAN00031: 31 0.452230 0.477678 2.00000000 :BAN00032: 32 0.464350 0.522886 2.00000000 :BAN00033: 33 0.491480 0.549944 2.00000000 :BAN00034: 34 0.492796 0.585353 1.99862468 :BAN00035: 35 0.520946 0.585353 1.99740814 :BAN00036: 36 0.530287 0.599277 1.77747245 :BAN00037: 37 0.550493 0.707964 0.12100872 :BAN00038: 38 0.551975 0.738321 0.10548601 :BAN00039: 39 0.627406 0.788684 0.00000000 :BAN00040: 40 0.627832 0.800571 0.00000000 :BAN00041: 41 0.791577 0.876914 0.00000000 :BAN00042: 42 0.812484 0.878091 0.00000000 :BAN00043: 43 0.856687 0.884088 0.00000000 Energy to separate low and high energystates: 0.16486 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08365 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65421 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871051 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3766 6.1125 0.0246 2.0965 4.2801 0.0000 1.2453 1.2992 1.0880 2.4799 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4007 0.3173 0.4106 6.0220 0.5060 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.865357 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.905747 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6872 0.0984 0.0102 0.5633 1.1239 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3343 0.0014 -1.4306 0.0004 -1.9303 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4125 1.6694 0.4119 0.0970 0.4996 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.374906 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418713 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4928 0.0472 0.0133 1.4798 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3113 0.3253 0.0161 0.3696 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.306197 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446043 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3807 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3561 0.2882 0.3483 0.3603 0.3463 0.1564 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.121072 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.395134597 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1804448403 = 26.1131894288 sum_i Sigma_oo(i)*n(i)/2= 81.5386027475 *n/2= 81.5597537101 :EORB -0.643746586704 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212967013 Ry :2S 001: 2S -59.140617016 Ry :2PP001: 2P* -50.842556937 Ry :2P 001: 2P -49.925156254 Ry :3S 001: 3S -5.805931037 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.155 0.000 0.000 -401.155 :1S 002: 1S -152.080381232 Ry :2S 002: 2S -11.709593343 Ry :2PP002: 2P* -8.114962982 Ry :2P 002: 2P -8.047647777 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507745411 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.367 0.000 0.000 -790.367 :1S 004: 1S -2844.631835460 Ry :2S 004: 2S -451.616031178 Ry :2PP004: 2P* -425.830331814 Ry :2P 004: 2P -395.464981661 Ry :3S 004: 3S -95.620953126 Ry :3PP004: 3P* -84.754989520 Ry :3P 004: 3P -78.836509292 Ry :3DD004: 3D* -59.814657821 Ry :3D 004: 3D -58.548500802 Ry :4S 004: 4S -18.327121280 Ry :4PP004: 4P* -14.330333579 Ry :4P 004: 4P -13.072597858 Ry :4DD004: 4D* -6.524260175 Ry :4D 004: 4D -6.306157916 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198346 0.000000 14883.117416 14889.315762 :RTO002: 2 12.226028 0.000000 2355.950452 2368.176480 :RTO003: 3 15.205166 0.000000 304.047009 319.252175 :RTO004: 4 321.395653 0.000000 350518.765081 350840.160734 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7168560 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8695247 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9048166 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187128 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432393 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7304130 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664325 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059248 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189176 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435186 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023470 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010074 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001614 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002061 :DIS : CHARGE DISTANCE ( 0.0023470 for atom 1 spin 1) 0.0009304 :BIG check (qbig,qrms,qtot) 0.782D-03 0.908D-03 0.930D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73771 DISTAN 0.0004426 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0007519 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 212 :INFO : Reduction 10.0448 Expected 0.9981 Next 0.0650 All 12.0599 :INFO : Bounds 0.501D-01 0.200D+00 0.154D+01 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 3.596 RED 10.045 PRED 0.998 NEXT 0.065 :INFO : DMIXM and Projections 0.501D-01 0.650D-01 :DIRP : |BROYD|= 0.219D-03 |PRATT|= 0.299D-03 ANGLE= 36.3 DEGREES :DIRB : |BROYD|= 0.912D-03 |PRATT|= 0.161D-02 ANGLE= 49.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7304227 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664369 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059142 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189178 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435198 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556244 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.566 0.000 0.000 49.566 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.482 0.000 0.000 127.482 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.566 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.482 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.566000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.482000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE608:608. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51495E+00 :EFG001: EFG = 1.57367 *10**21 V / m**2 V20 TOT/SRF= 1.36284 -0.07459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78684 0.00000 0.00000 -0.78684 0.00000 0.00000 0.00000 -0.78684 0.00000 0.00000 -0.78684 0.00000 0.00000 0.00000 1.57367 0.00000 0.00000 1.57367 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.46591 *10**21 V / m**2 V20 TOT/SRF= -0.40349 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23295 0.00000 0.00000 0.23295 0.00000 0.00000 0.00000 0.23295 0.00000 0.00000 0.23295 0.00000 0.00000 0.00000 -0.46591 0.00000 0.00000 -0.46591 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66629E+00 :EFG003: EFG = 1.22484 *10**21 V / m**2 V20 TOT/SRF= 1.06075 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61242 0.00000 0.00000 -0.61242 0.00000 0.00000 0.00000 -0.61242 0.00000 0.00000 -0.61242 0.00000 0.00000 0.00000 1.22484 0.00000 0.00000 1.22484 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10425E+00 :EFG004: EFG = 1.12896 *10**21 V / m**2 V20 TOT/SRF= 0.97770 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56448 0.00000 0.00000 -0.56448 0.00000 0.00000 0.00000 -0.56448 0.00000 0.00000 -0.56448 0.00000 0.00000 0.00000 1.12896 0.00000 0.00000 1.12896 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.545 0.000 0.000 450.545 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.946 0.000 0.000 917.946 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682437E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682437E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814209E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814209E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748393E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748393E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125282E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125282E-02 :DEN : DENSITY INTEGRALS = -15949.670255 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22516 -0.39690 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61752 0.22516 -0.84268 v5,v5c,v5x -1.21140 -0.39690 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00381 -0.64521 v5,v5c,v5x 0.35860 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190113 -3.3190113 -3.3139069 -3.3139069 -3.3050179 :EIG00006: -3.3038705 -1.6914529 -1.6740137 -0.7678319 -0.6602119 :EIG00011: -0.5031323 -0.5031323 -0.4784402 -0.4681092 -0.4681092 :EIG00016: -0.3797556 -0.2203859 -0.1126067 0.2689381 0.3084685 :EIG00021: 0.3147283 0.3306729 0.3306729 0.3433749 0.3433749 :EIG00026: 0.3572257 0.4005433 0.4063173 0.4063173 0.4522271 :EIG00031: 0.4522271 0.5169833 0.5499706 0.5808743 0.5849197 :EIG00036: 0.5849197 0.6047219 0.7367737 0.7876836 0.8005760 :EIG00041: 0.8005760 0.8124807 0.8748635 0.8801851 0.8893595 :EIG00046: 0.8893595 0.8988697 0.8988697 0.9006915 0.9023284 :EIG00051: 0.9106992 0.9106992 0.9147500 0.9194951 0.9240590 :EIG00056: 0.9240590 0.9551088 0.9734688 1.0001222 1.0323951 :EIG00061: 1.0558077 1.0891750 1.1239510 1.1239510 1.1248200 :EIG00066: 1.1299820 1.1299820 1.2249225 1.2981302 1.2981302 :EIG00071: 1.3101986 1.3895546 1.4508588 1.4508588 1.4801145 :EIG00076: 1.5033958 1.5182679 1.5731150 1.6778994 1.6778994 :EIG00081: 1.7018701 1.7509661 1.7509661 1.9063308 1.9476999 :EIG00086: 1.9476999 1.9626537 1.9909825 1.9909825 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383754 0.448597 2.00000000 :BAN00029: 29 0.400567 0.452683 2.00000000 :BAN00030: 30 0.424935 0.462673 2.00000000 :BAN00031: 31 0.452227 0.477697 2.00000000 :BAN00032: 32 0.464361 0.522891 2.00000000 :BAN00033: 33 0.491487 0.549971 2.00000000 :BAN00034: 34 0.492811 0.585365 1.99861451 :BAN00035: 35 0.520963 0.585365 1.99738503 :BAN00036: 36 0.530297 0.599278 1.77755562 :BAN00037: 37 0.550507 0.707970 0.12098171 :BAN00038: 38 0.551989 0.738323 0.10546313 :BAN00039: 39 0.627425 0.788687 0.00000000 :BAN00040: 40 0.627851 0.800576 0.00000000 :BAN00041: 41 0.791582 0.876911 0.00000000 :BAN00042: 42 0.812481 0.878089 0.00000000 :BAN00043: 43 0.856685 0.884086 0.00000000 Energy to separate low and high energystates: 0.16487 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08365 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65422 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870945 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3766 6.1124 0.0246 2.0965 4.2801 0.0000 1.2454 1.2992 1.0879 2.4799 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4007 0.3173 0.4106 6.0219 0.5060 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.860191 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.905780 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6872 0.0984 0.0102 0.5633 1.1239 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3343 0.0014 -1.4306 0.0004 -1.9303 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4125 1.6694 0.4119 0.0970 0.4996 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.375307 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418720 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4928 0.0472 0.0133 1.4798 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3113 0.3253 0.0161 0.3696 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.306154 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446052 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3807 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3561 0.2882 0.3483 0.3603 0.3463 0.1564 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.120505 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.394728297 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1804448403 = 26.1131894288 sum_i Sigma_oo(i)*n(i)/2= 81.5386027475 *n/2= 81.5597537101 :EORB -0.643746586704 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212930040 Ry :2S 001: 2S -59.140586139 Ry :2PP001: 2P* -50.842525115 Ry :2P 001: 2P -49.925124517 Ry :3S 001: 3S -5.805911552 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.045 0.000 0.000 -401.045 :1S 002: 1S -152.080387669 Ry :2S 002: 2S -11.709596273 Ry :2PP002: 2P* -8.114966195 Ry :2P 002: 2P -8.047650977 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507750151 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.455 0.000 0.000 -790.455 :1S 004: 1S -2844.631839369 Ry :2S 004: 2S -451.616035260 Ry :2PP004: 2P* -425.830335871 Ry :2P 004: 2P -395.464985727 Ry :3S 004: 3S -95.620957127 Ry :3PP004: 3P* -84.754993528 Ry :3P 004: 3P -78.836513286 Ry :3DD004: 3D* -59.814661851 Ry :3D 004: 3D -58.548504829 Ry :4S 004: 4S -18.327124544 Ry :4PP004: 4P* -14.330336803 Ry :4P 004: 4P -13.072601029 Ry :4DD004: 4D* -6.524263260 Ry :4D 004: 4D -6.306160985 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198329 0.000000 14883.117508 14889.315838 :RTO002: 2 12.226063 0.000000 2355.950447 2368.176510 :RTO003: 3 15.205169 0.000000 304.047011 319.252180 :RTO004: 4 321.395700 0.000000 350518.766141 350840.161841 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7169715 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8694188 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9048493 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187197 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432479 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7304227 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664369 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059142 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189178 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435198 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022595 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009673 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001562 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002003 :DIS : CHARGE DISTANCE ( 0.0022595 for atom 1 spin 1) 0.0008958 :BIG check (qbig,qrms,qtot) 0.753D-03 0.874D-03 0.896D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73765 DISTAN 0.0004225 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0007178 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 213 :INFO : Reduction 0.9546 Expected 0.0650 Next 0.0662 All 0.9546 :INFO : Bounds 0.525D-01 0.200D+00 0.151D+01 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 3.649 RED 0.955 PRED 0.065 NEXT 0.066 :INFO : DMIXM and Projections 0.525D-01 0.662D-01 :DIRP : |BROYD|= 0.344D-03 |PRATT|= 0.304D-03 ANGLE= 43.2 DEGREES :DIRB : |BROYD|= 0.137D-02 |PRATT|= 0.161D-02 ANGLE= 45.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7304243 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664664 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058915 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189163 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435136 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556227 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.500 0.000 0.000 49.500 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.491 0.000 0.000 127.491 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.500 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.491 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.500000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.491000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE609:609. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51497E+00 :EFG001: EFG = 1.57922 *10**21 V / m**2 V20 TOT/SRF= 1.36765 -0.07455 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78961 0.00000 0.00000 -0.78961 0.00000 0.00000 0.00000 -0.78961 0.00000 0.00000 -0.78961 0.00000 0.00000 0.00000 1.57922 0.00000 0.00000 1.57922 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.46616 *10**21 V / m**2 V20 TOT/SRF= -0.40370 -0.05018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23308 0.00000 0.00000 0.23308 0.00000 0.00000 0.00000 0.23308 0.00000 0.00000 0.23308 0.00000 0.00000 0.00000 -0.46616 0.00000 0.00000 -0.46616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66628E+00 :EFG003: EFG = 1.22453 *10**21 V / m**2 V20 TOT/SRF= 1.06047 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61226 0.00000 0.00000 -0.61226 0.00000 0.00000 0.00000 -0.61226 0.00000 0.00000 -0.61226 0.00000 0.00000 0.00000 1.22453 0.00000 0.00000 1.22453 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10425E+00 :EFG004: EFG = 1.12668 *10**21 V / m**2 V20 TOT/SRF= 0.97574 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56334 0.00000 0.00000 -0.56334 0.00000 0.00000 0.00000 -0.56334 0.00000 0.00000 -0.56334 0.00000 0.00000 0.00000 1.12668 0.00000 0.00000 1.12668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.460 0.000 0.000 450.460 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.190 0.000 0.000 918.190 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683074E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683074E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814745E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814745E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748407E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748407E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125304E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125304E-02 :DEN : DENSITY INTEGRALS = -15949.671093 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22515 -0.39687 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61753 0.22515 -0.84268 v5,v5c,v5x -1.21136 -0.39687 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00381 -0.64521 v5,v5c,v5x 0.35860 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189621 -3.3189621 -3.3138576 -3.3138576 -3.3049943 :EIG00006: -3.3038469 -1.6914613 -1.6740221 -0.7678405 -0.6602214 :EIG00011: -0.5031408 -0.5031408 -0.4784473 -0.4681175 -0.4681175 :EIG00016: -0.3797617 -0.2203767 -0.1125992 0.2689427 0.3084776 :EIG00021: 0.3147195 0.3306659 0.3306659 0.3433934 0.3433934 :EIG00026: 0.3572350 0.4005853 0.4063315 0.4063315 0.4522198 :EIG00031: 0.4522198 0.5170027 0.5500185 0.5808879 0.5849465 :EIG00036: 0.5849465 0.6047708 0.7367746 0.7876843 0.8005905 :EIG00041: 0.8005905 0.8124748 0.8748918 0.8801751 0.8893502 :EIG00046: 0.8893502 0.8988613 0.8988613 0.9006824 0.9023209 :EIG00051: 0.9106906 0.9106906 0.9147515 0.9194861 0.9240499 :EIG00056: 0.9240499 0.9551015 0.9734646 1.0001161 1.0323902 :EIG00061: 1.0557997 1.0891783 1.1239529 1.1239529 1.1248156 :EIG00066: 1.1299806 1.1299806 1.2249214 1.2981292 1.2981292 :EIG00071: 1.3101962 1.3895568 1.4508607 1.4508607 1.4801298 :EIG00076: 1.5034017 1.5182711 1.5731097 1.6779064 1.6779064 :EIG00081: 1.7018785 1.7509638 1.7509638 1.9063325 1.9476996 :EIG00086: 1.9476996 1.9626538 1.9909858 1.9909858 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383754 0.448613 2.00000000 :BAN00029: 29 0.400609 0.452683 2.00000000 :BAN00030: 30 0.424933 0.462698 2.00000000 :BAN00031: 31 0.452220 0.477733 2.00000000 :BAN00032: 32 0.464386 0.522911 2.00000000 :BAN00033: 33 0.491504 0.550019 2.00000000 :BAN00034: 34 0.492843 0.585391 1.99859936 :BAN00035: 35 0.520998 0.585391 1.99735063 :BAN00036: 36 0.530323 0.599289 1.77765008 :BAN00037: 37 0.550533 0.707984 0.12095502 :BAN00038: 38 0.552016 0.738327 0.10544491 :BAN00039: 39 0.627463 0.788697 0.00000000 :BAN00040: 40 0.627889 0.800590 0.00000000 :BAN00041: 41 0.791595 0.876901 0.00000000 :BAN00042: 42 0.812475 0.878082 0.00000000 :BAN00043: 43 0.856680 0.884079 0.00000000 Energy to separate low and high energystates: 0.16489 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08367 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65424 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870713 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3766 6.1121 0.0246 2.0965 4.2801 0.0000 1.2454 1.2991 1.0878 2.4798 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4007 0.3173 0.4106 6.0217 0.5060 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.854548 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.905847 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6873 0.0984 0.0102 0.5633 1.1239 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4306 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4125 1.6694 0.4119 0.0970 0.4996 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.375994 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418735 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4928 0.0472 0.0133 1.4798 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3114 0.3253 0.0161 0.3696 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.306095 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446081 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3807 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3561 0.2882 0.3483 0.3603 0.3463 0.1564 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.119696 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.393915895 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1804448403 = 26.1131894288 sum_i Sigma_oo(i)*n(i)/2= 81.5386027475 *n/2= 81.5597537101 :EORB -0.643746586704 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212871147 Ry :2S 001: 2S -59.140531286 Ry :2PP001: 2P* -50.842469542 Ry :2P 001: 2P -49.925069008 Ry :3S 001: 3S -5.805869899 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.034 0.000 0.000 -401.034 :1S 002: 1S -152.080392220 Ry :2S 002: 2S -11.709599777 Ry :2PP002: 2P* -8.114969787 Ry :2P 002: 2P -8.047654561 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507759466 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.681 0.000 0.000 -790.681 :1S 004: 1S -2844.631853740 Ry :2S 004: 2S -451.616049154 Ry :2PP004: 2P* -425.830349887 Ry :2P 004: 2P -395.464999701 Ry :3S 004: 3S -95.620969698 Ry :3PP004: 3P* -84.755006166 Ry :3P 004: 3P -78.836525848 Ry :3DD004: 3D* -59.814674614 Ry :3D 004: 3D -58.548517567 Ry :4S 004: 4S -18.327135254 Ry :4PP004: 4P* -14.330347437 Ry :4P 004: 4P -13.072611553 Ry :4DD004: 4D* -6.524273586 Ry :4D 004: 4D -6.306171276 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198269 0.000000 14883.117802 14889.316071 :RTO002: 2 12.226122 0.000000 2355.950398 2368.176520 :RTO003: 3 15.205176 0.000000 304.047011 319.252187 :RTO004: 4 321.395967 0.000000 350518.768207 350840.164174 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7172121 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8691867 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9049165 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187355 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432767 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7304243 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664664 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058915 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189163 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435136 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020517 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008839 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001435 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001745 :DIS : CHARGE DISTANCE ( 0.0020517 for atom 1 spin 1) 0.0008134 :BIG check (qbig,qrms,qtot) 0.684D-03 0.794D-03 0.813D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73765 DISTAN 0.0003943 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0006530 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 214 :INFO : Reduction 0.9215 Expected 0.0662 Next 0.0720 All 0.9106 :INFO : Bounds 0.576D-01 0.200D+00 0.139D+01 0.576D-01 :DIRM : MEMORY 8/8 RESCALE 3.699 RED 0.921 PRED 0.066 NEXT 0.072 :INFO : DMIXM and Projections 0.576D-01 0.720D-01 :DIRP : |BROYD|= 0.599D-04 |PRATT|= 0.316D-03 ANGLE= 129.8 DEGREES :DIRB : |BROYD|= 0.223D-03 |PRATT|= 0.161D-02 ANGLE= 132.4 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7304265 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664596 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058961 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189166 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435144 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556190 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.426 0.000 0.000 49.426 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.509 0.000 0.000 127.509 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.426 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.509 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.426000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.509000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE610:610. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51497E+00 :EFG001: EFG = 1.57809 *10**21 V / m**2 V20 TOT/SRF= 1.36667 -0.07456 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78905 0.00000 0.00000 -0.78905 0.00000 0.00000 0.00000 -0.78905 0.00000 0.00000 -0.78905 0.00000 0.00000 0.00000 1.57809 0.00000 0.00000 1.57809 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.46619 *10**21 V / m**2 V20 TOT/SRF= -0.40373 -0.05018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23309 0.00000 0.00000 0.23309 0.00000 0.00000 0.00000 0.23309 0.00000 0.00000 0.23309 0.00000 0.00000 0.00000 -0.46619 0.00000 0.00000 -0.46619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66628E+00 :EFG003: EFG = 1.22457 *10**21 V / m**2 V20 TOT/SRF= 1.06051 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61228 0.00000 0.00000 -0.61228 0.00000 0.00000 0.00000 -0.61228 0.00000 0.00000 -0.61228 0.00000 0.00000 0.00000 1.22457 0.00000 0.00000 1.22457 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10425E+00 :EFG004: EFG = 1.12698 *10**21 V / m**2 V20 TOT/SRF= 0.97600 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56349 0.00000 0.00000 -0.56349 0.00000 0.00000 0.00000 -0.56349 0.00000 0.00000 -0.56349 0.00000 0.00000 0.00000 1.12698 0.00000 0.00000 1.12698 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.455 0.000 0.000 450.455 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.189 0.000 0.000 918.189 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682886E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682886E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814598E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814598E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748404E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748404E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125302E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125302E-02 :DEN : DENSITY INTEGRALS = -15949.670949 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22515 -0.39687 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61753 0.22515 -0.84268 v5,v5c,v5x -1.21137 -0.39687 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00381 -0.64521 v5,v5c,v5x 0.35860 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189696 -3.3189696 -3.3138651 -3.3138651 -3.3049971 :EIG00006: -3.3038497 -1.6914603 -1.6740211 -0.7678395 -0.6602203 :EIG00011: -0.5031398 -0.5031398 -0.4784465 -0.4681165 -0.4681165 :EIG00016: -0.3797610 -0.2203775 -0.1125997 0.2689419 0.3084765 :EIG00021: 0.3147205 0.3306667 0.3306667 0.3433910 0.3433910 :EIG00026: 0.3572336 0.4005790 0.4063298 0.4063298 0.4522206 :EIG00031: 0.4522206 0.5170002 0.5500111 0.5808861 0.5849428 :EIG00036: 0.5849428 0.6047633 0.7367745 0.7876842 0.8005886 :EIG00041: 0.8005886 0.8124755 0.8748877 0.8801761 0.8893511 :EIG00046: 0.8893511 0.8988622 0.8988622 0.9006833 0.9023217 :EIG00051: 0.9106914 0.9106914 0.9147515 0.9194870 0.9240508 :EIG00056: 0.9240508 0.9551024 0.9734649 1.0001169 1.0323907 :EIG00061: 1.0558007 1.0891779 1.1239527 1.1239527 1.1248162 :EIG00066: 1.1299808 1.1299808 1.2249216 1.2981293 1.2981293 :EIG00071: 1.3101965 1.3895566 1.4508605 1.4508605 1.4801278 :EIG00076: 1.5034012 1.5182708 1.5731104 1.6779054 1.6779054 :EIG00081: 1.7018776 1.7509641 1.7509641 1.9063322 1.9476998 :EIG00086: 1.9476998 1.9626538 1.9909855 1.9909855 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383754 0.448611 2.00000000 :BAN00029: 29 0.400603 0.452683 2.00000000 :BAN00030: 30 0.424933 0.462694 2.00000000 :BAN00031: 31 0.452221 0.477728 2.00000000 :BAN00032: 32 0.464383 0.522908 2.00000000 :BAN00033: 33 0.491502 0.550011 2.00000000 :BAN00034: 34 0.492838 0.585387 1.99860153 :BAN00035: 35 0.520993 0.585387 1.99735552 :BAN00036: 36 0.530319 0.599288 1.77763477 :BAN00037: 37 0.550529 0.707982 0.12095977 :BAN00038: 38 0.552012 0.738326 0.10544841 :BAN00039: 39 0.627458 0.788696 0.00000000 :BAN00040: 40 0.627884 0.800589 0.00000000 :BAN00041: 41 0.791593 0.876902 0.00000000 :BAN00042: 42 0.812475 0.878082 0.00000000 :BAN00043: 43 0.856680 0.884080 0.00000000 Energy to separate low and high energystates: 0.16489 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08367 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65423 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870748 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3766 6.1122 0.0246 2.0965 4.2801 0.0000 1.2454 1.2991 1.0878 2.4798 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4007 0.3173 0.4106 6.0217 0.5060 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.855640 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.905835 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6873 0.0984 0.0102 0.5633 1.1239 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4306 0.0004 -1.9303 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4125 1.6694 0.4119 0.0970 0.4996 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.375886 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418734 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4928 0.0472 0.0133 1.4798 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3114 0.3253 0.0161 0.3696 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.306102 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446077 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3807 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3561 0.2882 0.3483 0.3603 0.3463 0.1564 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.119811 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.394036641 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1804448403 = 26.1131894288 sum_i Sigma_oo(i)*n(i)/2= 81.5386027475 *n/2= 81.5597537101 :EORB -0.643746586704 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212876842 Ry :2S 001: 2S -59.140537574 Ry :2PP001: 2P* -50.842475762 Ry :2P 001: 2P -49.925075234 Ry :3S 001: 3S -5.805875951 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.019 0.000 0.000 -401.019 :1S 002: 1S -152.080390084 Ry :2S 002: 2S -11.709597892 Ry :2PP002: 2P* -8.114967881 Ry :2P 002: 2P -8.047652657 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507758582 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.679 0.000 0.000 -790.679 :1S 004: 1S -2844.631853037 Ry :2S 004: 2S -451.616048425 Ry :2PP004: 2P* -425.830349162 Ry :2P 004: 2P -395.464998974 Ry :3S 004: 3S -95.620968916 Ry :3PP004: 3P* -84.755005387 Ry :3P 004: 3P -78.836525066 Ry :3DD004: 3D* -59.814673841 Ry :3D 004: 3D -58.548516792 Ry :4S 004: 4S -18.327134351 Ry :4PP004: 4P* -14.330346529 Ry :4P 004: 4P -13.072610639 Ry :4DD004: 4D* -6.524272661 Ry :4D 004: 4D -6.306170349 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198279 0.000000 14883.117758 14889.316037 :RTO002: 2 12.226107 0.000000 2355.950399 2368.176506 :RTO003: 3 15.205175 0.000000 304.047011 319.252186 :RTO004: 4 321.395942 0.000000 350518.768058 350840.164000 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7171765 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8692217 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9049045 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187336 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432733 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7304265 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664596 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058961 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189166 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435144 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020846 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008990 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001451 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001776 :DIS : CHARGE DISTANCE ( 0.0020846 for atom 1 spin 1) 0.0008265 :BIG check (qbig,qrms,qtot) 0.695D-03 0.807D-03 0.827D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73764 DISTAN 0.0003987 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0006629 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 215 :INFO : Reduction 1.0133 Expected 0.0720 Next 0.0511 All 1.0151 :INFO : Bounds 0.568D-01 0.200D+00 0.196D+01 0.568D-01 :DIRM : MEMORY 8/8 RESCALE 3.752 RED 1.013 PRED 0.072 NEXT 0.051 :INFO : DMIXM and Projections 0.568D-01 0.511D-01 :DIRP : |BROYD|= 0.468D-03 |PRATT|= 0.319D-03 ANGLE= 120.4 DEGREES :DIRB : |BROYD|= 0.154D-02 |PRATT|= 0.161D-02 ANGLE= 129.8 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7304766 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663955 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059359 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189198 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435105 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556196 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.436 0.000 0.000 49.436 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.510 0.000 0.000 127.510 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.436 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.510 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.436000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.510000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE611:611. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51497E+00 :EFG001: EFG = 1.57288 *10**21 V / m**2 V20 TOT/SRF= 1.36216 -0.07457 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78644 0.00000 0.00000 -0.78644 0.00000 0.00000 0.00000 -0.78644 0.00000 0.00000 -0.78644 0.00000 0.00000 0.00000 1.57288 0.00000 0.00000 1.57288 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46749 *10**21 V / m**2 V20 TOT/SRF= -0.40486 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23374 0.00000 0.00000 0.23374 0.00000 0.00000 0.00000 0.23374 0.00000 0.00000 0.23374 0.00000 0.00000 0.00000 -0.46749 0.00000 0.00000 -0.46749 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66628E+00 :EFG003: EFG = 1.22430 *10**21 V / m**2 V20 TOT/SRF= 1.06028 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61215 0.00000 0.00000 -0.61215 0.00000 0.00000 0.00000 -0.61215 0.00000 0.00000 -0.61215 0.00000 0.00000 0.00000 1.22430 0.00000 0.00000 1.22430 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10425E+00 :EFG004: EFG = 1.12532 *10**21 V / m**2 V20 TOT/SRF= 0.97456 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56266 0.00000 0.00000 -0.56266 0.00000 0.00000 0.00000 -0.56266 0.00000 0.00000 -0.56266 0.00000 0.00000 0.00000 1.12532 0.00000 0.00000 1.12532 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.227 0.000 0.000 450.227 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.990 0.000 0.000 918.990 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680892E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680892E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813022E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813022E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748380E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748380E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125349E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125349E-02 :DEN : DENSITY INTEGRALS = -15949.668569 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22514 -0.39688 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61753 0.22514 -0.84268 v5,v5c,v5x -1.21139 -0.39688 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00381 -0.64521 v5,v5c,v5x 0.35860 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190057 -3.3190057 -3.3139014 -3.3139014 -3.3050165 :EIG00006: -3.3038692 -1.6914644 -1.6740251 -0.7678402 -0.6602209 :EIG00011: -0.5031428 -0.5031428 -0.4784494 -0.4681195 -0.4681195 :EIG00016: -0.3797630 -0.2203712 -0.1125906 0.2689394 0.3084762 :EIG00021: 0.3147202 0.3306662 0.3306662 0.3433823 0.3433823 :EIG00026: 0.3572272 0.4005513 0.4063274 0.4063274 0.4522186 :EIG00031: 0.4522186 0.5169849 0.5499775 0.5808760 0.5849251 :EIG00036: 0.5849251 0.6047286 0.7367750 0.7876802 0.8005825 :EIG00041: 0.8005825 0.8124724 0.8748734 0.8801673 0.8893426 :EIG00046: 0.8893426 0.8988547 0.8988547 0.9006754 0.9023161 :EIG00051: 0.9106827 0.9106827 0.9147518 0.9194792 0.9240415 :EIG00056: 0.9240415 0.9551011 0.9734560 1.0001154 1.0323851 :EIG00061: 1.0557984 1.0891742 1.1239524 1.1239524 1.1248178 :EIG00066: 1.1299798 1.1299798 1.2249237 1.2981291 1.2981291 :EIG00071: 1.3101950 1.3895584 1.4508630 1.4508630 1.4801242 :EIG00076: 1.5034051 1.5182741 1.5731098 1.6779011 1.6779011 :EIG00081: 1.7018798 1.7509643 1.7509643 1.9063296 1.9477023 :EIG00086: 1.9477023 1.9626522 1.9909854 1.9909854 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383750 0.448603 2.00000000 :BAN00029: 29 0.400575 0.452679 2.00000000 :BAN00030: 30 0.424929 0.462677 2.00000000 :BAN00031: 31 0.452219 0.477703 2.00000000 :BAN00032: 32 0.464365 0.522892 2.00000000 :BAN00033: 33 0.491491 0.549978 2.00000000 :BAN00034: 34 0.492816 0.585370 1.99861107 :BAN00035: 35 0.520968 0.585370 1.99737675 :BAN00036: 36 0.530301 0.599280 1.77758347 :BAN00037: 37 0.550512 0.707974 0.12097425 :BAN00038: 38 0.551994 0.738325 0.10545446 :BAN00039: 39 0.627432 0.788690 0.00000000 :BAN00040: 40 0.627858 0.800583 0.00000000 :BAN00041: 41 0.791587 0.876894 0.00000000 :BAN00042: 42 0.812472 0.878075 0.00000000 :BAN00043: 43 0.856674 0.884073 0.00000000 Energy to separate low and high energystates: 0.16488 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08365 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65422 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870967 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3766 6.1124 0.0246 2.0965 4.2801 0.0000 1.2454 1.2992 1.0879 2.4799 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4007 0.3173 0.4106 6.0219 0.5060 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.859233 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.905731 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6872 0.0984 0.0102 0.5633 1.1239 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4305 0.0004 -1.9303 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4125 1.6694 0.4119 0.0970 0.4996 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.375154 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418724 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4928 0.0472 0.0133 1.4798 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3113 0.3253 0.0161 0.3696 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.306100 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446075 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3807 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3561 0.2882 0.3483 0.3603 0.3463 0.1564 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.120273 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.394740387 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1804448403 = 26.1131894288 sum_i Sigma_oo(i)*n(i)/2= 81.5386027475 *n/2= 81.5597537101 :EORB -0.643746586704 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212863781 Ry :2S 001: 2S -59.140547569 Ry :2PP001: 2P* -50.842482559 Ry :2P 001: 2P -49.925082316 Ry :3S 001: 3S -5.805907366 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.795 0.000 0.000 -400.795 :1S 002: 1S -152.080350486 Ry :2S 002: 2S -11.709562555 Ry :2PP002: 2P* -8.114932200 Ry :2P 002: 2P -8.047617005 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507761519 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.410 0.000 0.000 -791.410 :1S 004: 1S -2844.631890595 Ry :2S 004: 2S -451.616083004 Ry :2PP004: 2P* -425.830384438 Ry :2P 004: 2P -395.465034004 Ry :3S 004: 3S -95.620996247 Ry :3PP004: 3P* -84.755033095 Ry :3P 004: 3P -78.836552345 Ry :3DD004: 3D* -59.814702230 Ry :3D 004: 3D -58.548545039 Ry :4S 004: 4S -18.327150455 Ry :4PP004: 4P* -14.330362192 Ry :4P 004: 4P -13.072625665 Ry :4DD004: 4D* -6.524286542 Ry :4D 004: 4D -6.306184028 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198356 0.000000 14883.118021 14889.316377 :RTO002: 2 12.225933 0.000000 2355.950251 2368.176185 :RTO003: 3 15.205172 0.000000 304.047019 319.252190 :RTO004: 4 321.396242 0.000000 350518.771612 350840.167855 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7169711 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8694412 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9048002 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187238 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432707 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7304766 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663955 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059359 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189198 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435105 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023153 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010262 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001548 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001798 :DIS : CHARGE DISTANCE ( 0.0023153 for atom 1 spin 1) 0.0009190 :BIG check (qbig,qrms,qtot) 0.772D-03 0.899D-03 0.919D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73737 DISTAN 0.0004276 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0007266 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 216 :INFO : Reduction 1.0843 Expected 0.0511 Next 0.0389 All 1.0951 :INFO : Bounds 0.518D-01 0.200D+00 0.257D+01 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 3.807 RED 1.084 PRED 0.051 NEXT 0.039 :INFO : DMIXM and Projections 0.518D-01 0.389D-01 :DIRP : |BROYD|= 0.330D-03 |PRATT|= 0.317D-03 ANGLE= 136.9 DEGREES :DIRB : |BROYD|= 0.120D-02 |PRATT|= 0.161D-02 ANGLE= 131.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7304949 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663763 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059536 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189216 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435010 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556238 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.432 0.000 0.000 49.432 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.580 0.000 0.000 127.580 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.432 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.580 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.432000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.580000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE612:612. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51496E+00 :EFG001: EFG = 1.57006 *10**21 V / m**2 V20 TOT/SRF= 1.35971 -0.07461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78503 0.00000 0.00000 -0.78503 0.00000 0.00000 0.00000 -0.78503 0.00000 0.00000 -0.78503 0.00000 0.00000 0.00000 1.57006 0.00000 0.00000 1.57006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46831 *10**21 V / m**2 V20 TOT/SRF= -0.40557 -0.05023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23415 0.00000 0.00000 0.23415 0.00000 0.00000 0.00000 0.23415 0.00000 0.00000 0.23415 0.00000 0.00000 0.00000 -0.46831 0.00000 0.00000 -0.46831 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66628E+00 :EFG003: EFG = 1.22389 *10**21 V / m**2 V20 TOT/SRF= 1.05992 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61195 0.00000 0.00000 -0.61195 0.00000 0.00000 0.00000 -0.61195 0.00000 0.00000 -0.61195 0.00000 0.00000 0.00000 1.22389 0.00000 0.00000 1.22389 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10425E+00 :EFG004: EFG = 1.12321 *10**21 V / m**2 V20 TOT/SRF= 0.97273 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56161 0.00000 0.00000 -0.56161 0.00000 0.00000 0.00000 -0.56161 0.00000 0.00000 -0.56161 0.00000 0.00000 0.00000 1.12321 0.00000 0.00000 1.12321 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.383 0.000 0.000 450.383 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.475 0.000 0.000 919.475 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679923E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679923E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812172E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812172E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748385E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748385E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125384E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125384E-02 :DEN : DENSITY INTEGRALS = -15949.666629 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22515 -0.39690 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61753 0.22515 -0.84268 v5,v5c,v5x -1.21141 -0.39690 -0.81451 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00380 -0.64521 v5,v5c,v5x 0.35860 1.00380 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190308 -3.3190308 -3.3139265 -3.3139265 -3.3050290 :EIG00006: -3.3038816 -1.6914668 -1.6740277 -0.7678375 -0.6602166 :EIG00011: -0.5031437 -0.5031437 -0.4784514 -0.4681206 -0.4681206 :EIG00016: -0.3797638 -0.2203733 -0.1125890 0.2689382 0.3084753 :EIG00021: 0.3147246 0.3306688 0.3306688 0.3433748 0.3433748 :EIG00026: 0.3572229 0.4005292 0.4063225 0.4063225 0.4522211 :EIG00031: 0.4522211 0.5169764 0.5499530 0.5808719 0.5849116 :EIG00036: 0.5849116 0.6047036 0.7367764 0.7876782 0.8005783 :EIG00041: 0.8005783 0.8124717 0.8748588 0.8801618 0.8893372 :EIG00046: 0.8893372 0.8988491 0.8988491 0.9006699 0.9023124 :EIG00051: 0.9106762 0.9106762 0.9147486 0.9194745 0.9240353 :EIG00056: 0.9240353 0.9551022 0.9734495 1.0001163 1.0323826 :EIG00061: 1.0557990 1.0891714 1.1239517 1.1239517 1.1248219 :EIG00066: 1.1299780 1.1299780 1.2249245 1.2981298 1.2981298 :EIG00071: 1.3101957 1.3895575 1.4508631 1.4508631 1.4801189 :EIG00076: 1.5034051 1.5182762 1.5731106 1.6778971 1.6778971 :EIG00081: 1.7018746 1.7509660 1.7509660 1.9063294 1.9477045 :EIG00086: 1.9477045 1.9626501 1.9909836 1.9909836 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383749 0.448594 2.00000000 :BAN00029: 29 0.400553 0.452679 2.00000000 :BAN00030: 30 0.424930 0.462665 2.00000000 :BAN00031: 31 0.452221 0.477684 2.00000000 :BAN00032: 32 0.464352 0.522883 2.00000000 :BAN00033: 33 0.491484 0.549953 2.00000000 :BAN00034: 34 0.492800 0.585357 1.99862211 :BAN00035: 35 0.520950 0.585357 1.99740202 :BAN00036: 36 0.530289 0.599278 1.77751656 :BAN00037: 37 0.550500 0.707969 0.12099278 :BAN00038: 38 0.551981 0.738325 0.10546652 :BAN00039: 39 0.627413 0.788687 0.00000000 :BAN00040: 40 0.627839 0.800578 0.00000000 :BAN00041: 41 0.791582 0.876889 0.00000000 :BAN00042: 42 0.812472 0.878070 0.00000000 :BAN00043: 43 0.856671 0.884068 0.00000000 Energy to separate low and high energystates: 0.16488 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08365 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65421 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871109 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3766 6.1125 0.0246 2.0965 4.2801 0.0000 1.2453 1.2992 1.0879 2.4800 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4007 0.3173 0.4106 6.0220 0.5060 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.861843 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.905670 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6871 0.0984 0.0102 0.5633 1.1238 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3343 0.0014 -1.4305 0.0004 -1.9303 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4125 1.6693 0.4119 0.0970 0.4996 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.374589 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418709 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4928 0.0472 0.0133 1.4798 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3113 0.3253 0.0161 0.3696 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.306140 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446077 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3807 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3561 0.2882 0.3483 0.3603 0.3463 0.1564 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.120793 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.395206328 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1804448403 = 26.1131894288 sum_i Sigma_oo(i)*n(i)/2= 81.5386027475 *n/2= 81.5597537101 :EORB -0.643746586704 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212871697 Ry :2S 001: 2S -59.140563772 Ry :2PP001: 2P* -50.842497657 Ry :2P 001: 2P -49.925097511 Ry :3S 001: 3S -5.805928696 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.907 0.000 0.000 -400.907 :1S 002: 1S -152.080326139 Ry :2S 002: 2S -11.709544676 Ry :2PP002: 2P* -8.114913807 Ry :2P 002: 2P -8.047598642 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507756208 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.865 0.000 0.000 -791.865 :1S 004: 1S -2844.631917241 Ry :2S 004: 2S -451.616107153 Ry :2PP004: 2P* -425.830409156 Ry :2P 004: 2P -395.465058522 Ry :3S 004: 3S -95.621014877 Ry :3PP004: 3P* -84.755052006 Ry :3P 004: 3P -78.836570948 Ry :3DD004: 3D* -59.814721641 Ry :3D 004: 3D -58.548564345 Ry :4S 004: 4S -18.327161595 Ry :4PP004: 4P* -14.330373049 Ry :4P 004: 4P -13.072636109 Ry :4DD004: 4D* -6.524296233 Ry :4D 004: 4D -6.306193587 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198399 0.000000 14883.118459 14889.316857 :RTO002: 2 12.225846 0.000000 2355.950115 2368.175960 :RTO003: 3 15.205160 0.000000 304.047020 319.252179 :RTO004: 4 321.396554 0.000000 350518.774320 350840.170874 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7168323 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8695835 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9047396 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187092 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432730 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7304949 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663763 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059536 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189216 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435010 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024477 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010948 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001688 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001743 :DIS : CHARGE DISTANCE ( 0.0024477 for atom 1 spin 1) 0.0009714 :BIG check (qbig,qrms,qtot) 0.816D-03 0.952D-03 0.971D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73729 DISTAN 0.0004540 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0007713 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 217 :INFO : Reduction 1.0616 Expected 0.0389 Next 0.0337 All 1.0614 :INFO : Bounds 0.488D-01 0.200D+00 0.297D+01 0.488D-01 :DIRM : MEMORY 8/8 RESCALE 3.865 RED 1.062 PRED 0.039 NEXT 0.034 :INFO : DMIXM and Projections 0.488D-01 0.337D-01 :DIRP : |BROYD|= 0.229D-03 |PRATT|= 0.322D-03 ANGLE= 144.3 DEGREES :DIRB : |BROYD|= 0.856D-03 |PRATT|= 0.161D-02 ANGLE= 130.4 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305095 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663647 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059601 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189213 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434991 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556265 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.476 0.000 0.000 49.476 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.610 0.000 0.000 127.610 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.476 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.610 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.476000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.610000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE613:613. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51494E+00 :EFG001: EFG = 1.56730 *10**21 V / m**2 V20 TOT/SRF= 1.35732 -0.07465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78365 0.00000 0.00000 -0.78365 0.00000 0.00000 0.00000 -0.78365 0.00000 0.00000 -0.78365 0.00000 0.00000 0.00000 1.56730 0.00000 0.00000 1.56730 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46861 *10**21 V / m**2 V20 TOT/SRF= -0.40583 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23431 0.00000 0.00000 0.23431 0.00000 0.00000 0.00000 0.23431 0.00000 0.00000 0.23431 0.00000 0.00000 0.00000 -0.46861 0.00000 0.00000 -0.46861 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66629E+00 :EFG003: EFG = 1.22360 *10**21 V / m**2 V20 TOT/SRF= 1.05967 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61180 0.00000 0.00000 -0.61180 0.00000 0.00000 0.00000 -0.61180 0.00000 0.00000 -0.61180 0.00000 0.00000 0.00000 1.22360 0.00000 0.00000 1.22360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10426E+00 :EFG004: EFG = 1.12205 *10**21 V / m**2 V20 TOT/SRF= 0.97172 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56102 0.00000 0.00000 -0.56102 0.00000 0.00000 0.00000 -0.56102 0.00000 0.00000 -0.56102 0.00000 0.00000 0.00000 1.12205 0.00000 0.00000 1.12205 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.621 0.000 0.000 450.621 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.569 0.000 0.000 919.569 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679321E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679321E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2811724E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2811724E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748381E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748381E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125394E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125394E-02 :DEN : DENSITY INTEGRALS = -15949.666313 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22515 -0.39693 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61752 0.22515 -0.84268 v5,v5c,v5x -1.21143 -0.39693 -0.81451 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00380 -0.64520 v5,v5c,v5x 0.35860 1.00380 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190546 -3.3190546 -3.3139503 -3.3139503 -3.3050403 :EIG00006: -3.3038929 -1.6914608 -1.6740219 -0.7678298 -0.6602078 :EIG00011: -0.5031371 -0.5031371 -0.4784465 -0.4681143 -0.4681143 :EIG00016: -0.3797594 -0.2203821 -0.1125953 0.2689373 0.3084703 :EIG00021: 0.3147334 0.3306752 0.3306752 0.3433639 0.3433639 :EIG00026: 0.3572187 0.4005055 0.4063127 0.4063127 0.4522282 :EIG00031: 0.4522282 0.5169669 0.5499284 0.5808668 0.5848969 :EIG00036: 0.5848969 0.6046788 0.7367772 0.7876789 0.8005716 :EIG00041: 0.8005716 0.8124759 0.8748423 0.8801678 0.8893430 :EIG00046: 0.8893430 0.8988538 0.8988538 0.9006752 0.9023169 :EIG00051: 0.9106808 0.9106808 0.9147458 0.9194800 0.9240408 :EIG00056: 0.9240408 0.9551088 0.9734514 1.0001217 1.0323857 :EIG00061: 1.0558057 1.0891696 1.1239508 1.1239508 1.1248269 :EIG00066: 1.1299787 1.1299787 1.2249256 1.2981313 1.2981313 :EIG00071: 1.3101983 1.3895559 1.4508621 1.4508621 1.4801096 :EIG00076: 1.5034000 1.5182746 1.5731141 1.6778930 1.6778930 :EIG00081: 1.7018658 1.7509692 1.7509692 1.9063294 1.9477059 :EIG00086: 1.9477059 1.9626482 1.9909812 1.9909812 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383751 0.448583 2.00000000 :BAN00029: 29 0.400529 0.452681 2.00000000 :BAN00030: 30 0.424934 0.462652 2.00000000 :BAN00031: 31 0.452228 0.477664 2.00000000 :BAN00032: 32 0.464339 0.522873 2.00000000 :BAN00033: 33 0.491476 0.549928 2.00000000 :BAN00034: 34 0.492783 0.585343 1.99863301 :BAN00035: 35 0.520931 0.585343 1.99742714 :BAN00036: 36 0.530277 0.599274 1.77744938 :BAN00037: 37 0.550487 0.707963 0.12101097 :BAN00038: 38 0.551968 0.738324 0.10547950 :BAN00039: 39 0.627393 0.788683 0.00000000 :BAN00040: 40 0.627820 0.800572 0.00000000 :BAN00041: 41 0.791577 0.876895 0.00000000 :BAN00042: 42 0.812476 0.878074 0.00000000 :BAN00043: 43 0.856674 0.884072 0.00000000 Energy to separate low and high energystates: 0.16486 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08364 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65420 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871224 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3766 6.1126 0.0246 2.0965 4.2801 0.0000 1.2453 1.2993 1.0880 2.4801 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4007 0.3173 0.4106 6.0221 0.5060 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.864392 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.905639 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6871 0.0984 0.0102 0.5633 1.1238 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3343 0.0014 -1.4305 0.0004 -1.9302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4125 1.6693 0.4119 0.0970 0.4996 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.374151 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418698 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4928 0.0472 0.0133 1.4798 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3113 0.3253 0.0161 0.3696 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.306201 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446065 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3807 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3561 0.2882 0.3483 0.3603 0.3463 0.1564 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.121315 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.395561386 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1804448403 = 26.1131894288 sum_i Sigma_oo(i)*n(i)/2= 81.5386027475 *n/2= 81.5597537101 :EORB -0.643746586704 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212882023 Ry :2S 001: 2S -59.140578211 Ry :2PP001: 2P* -50.842511505 Ry :2P 001: 2P -49.925111411 Ry :3S 001: 3S -5.805948349 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.086 0.000 0.000 -401.086 :1S 002: 1S -152.080322199 Ry :2S 002: 2S -11.709543667 Ry :2PP002: 2P* -8.114912571 Ry :2P 002: 2P -8.047597420 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507748274 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.968 0.000 0.000 -791.968 :1S 004: 1S -2844.631916233 Ry :2S 004: 2S -451.616105574 Ry :2PP004: 2P* -425.830407710 Ry :2P 004: 2P -395.465057030 Ry :3S 004: 3S -95.621012001 Ry :3PP004: 3P* -84.755049196 Ry :3P 004: 3P -78.836568068 Ry :3DD004: 3D* -59.814718948 Ry :3D 004: 3D -58.548561628 Ry :4S 004: 4S -18.327157146 Ry :4PP004: 4P* -14.330368548 Ry :4P 004: 4P -13.072631527 Ry :4DD004: 4D* -6.524291517 Ry :4D 004: 4D -6.306188846 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198447 0.000000 14883.118631 14889.317079 :RTO002: 2 12.225825 0.000000 2355.950047 2368.175872 :RTO003: 3 15.205156 0.000000 304.047022 319.252178 :RTO004: 4 321.396523 0.000000 350518.775389 350840.171912 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7167120 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8696979 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9047084 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4186980 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432610 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305095 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663647 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059601 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189213 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434991 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025443 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011280 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001772 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001817 :DIS : CHARGE DISTANCE ( 0.0025443 for atom 1 spin 1) 0.0010078 :BIG check (qbig,qrms,qtot) 0.848D-03 0.988D-03 0.101D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73727 DISTAN 0.0004739 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0008034 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 218 :INFO : Reduction 1.0427 Expected 0.0337 Next 0.0311 All 1.0417 :INFO : Bounds 0.469D-01 0.200D+00 0.322D+01 0.469D-01 :DIRM : MEMORY 8/8 RESCALE 3.922 RED 1.043 PRED 0.034 NEXT 0.031 :INFO : DMIXM and Projections 0.469D-01 0.311D-01 :DIRP : |BROYD|= 0.253D-03 |PRATT|= 0.327D-03 ANGLE= 150.7 DEGREES :DIRB : |BROYD|= 0.983D-03 |PRATT|= 0.161D-02 ANGLE= 131.3 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305334 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663428 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059696 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189191 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435018 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556287 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.535 0.000 0.000 49.535 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.601 0.000 0.000 127.601 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.535 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.601 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.535000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.601000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE614:614. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51492E+00 :EFG001: EFG = 1.56312 *10**21 V / m**2 V20 TOT/SRF= 1.35370 -0.07470 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78156 0.00000 0.00000 -0.78156 0.00000 0.00000 0.00000 -0.78156 0.00000 0.00000 -0.78156 0.00000 0.00000 0.00000 1.56312 0.00000 0.00000 1.56312 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.46875 *10**21 V / m**2 V20 TOT/SRF= -0.40595 -0.05025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23437 0.00000 0.00000 0.23437 0.00000 0.00000 0.00000 0.23437 0.00000 0.00000 0.23437 0.00000 0.00000 0.00000 -0.46875 0.00000 0.00000 -0.46875 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66630E+00 :EFG003: EFG = 1.22335 *10**21 V / m**2 V20 TOT/SRF= 1.05945 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61167 0.00000 0.00000 -0.61167 0.00000 0.00000 0.00000 -0.61167 0.00000 0.00000 -0.61167 0.00000 0.00000 0.00000 1.22335 0.00000 0.00000 1.22335 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10427E+00 :EFG004: EFG = 1.12138 *10**21 V / m**2 V20 TOT/SRF= 0.97115 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56069 0.00000 0.00000 -0.56069 0.00000 0.00000 0.00000 -0.56069 0.00000 0.00000 -0.56069 0.00000 0.00000 0.00000 1.12138 0.00000 0.00000 1.12138 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.880 0.000 0.000 450.880 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.578 0.000 0.000 919.578 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4678551E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4678551E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2811241E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2811241E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748363E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748363E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125393E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125393E-02 :DEN : DENSITY INTEGRALS = -15949.666558 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22517 -0.39696 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61751 0.22517 -0.84268 v5,v5c,v5x -1.21147 -0.39696 -0.81451 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00380 -0.64520 v5,v5c,v5x 0.35860 1.00380 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190871 -3.3190871 -3.3139828 -3.3139828 -3.3050555 :EIG00006: -3.3039081 -1.6914501 -1.6740112 -0.7678199 -0.6601977 :EIG00011: -0.5031262 -0.5031262 -0.4784374 -0.4681035 -0.4681035 :EIG00016: -0.3797523 -0.2203940 -0.1126047 0.2689352 0.3084627 :EIG00021: 0.3147439 0.3306831 0.3306831 0.3433486 0.3433486 :EIG00026: 0.3572124 0.4004731 0.4062990 0.4062990 0.4522364 :EIG00031: 0.4522364 0.5169533 0.5498948 0.5808587 0.5848768 :EIG00036: 0.5848768 0.6046448 0.7367777 0.7876807 0.8005617 :EIG00041: 0.8005617 0.8124831 0.8748207 0.8801798 0.8893545 :EIG00046: 0.8893545 0.8988640 0.8988640 0.9006862 0.9023259 :EIG00051: 0.9106913 0.9106913 0.9147433 0.9194909 0.9240521 :EIG00056: 0.9240521 0.9551186 0.9734570 1.0001299 1.0323914 :EIG00061: 1.0558161 1.0891675 1.1239498 1.1239498 1.1248327 :EIG00066: 1.1299807 1.1299807 1.2249272 1.2981333 1.2981333 :EIG00071: 1.3102017 1.3895542 1.4508610 1.4508610 1.4800967 :EIG00076: 1.5033927 1.5182717 1.5731194 1.6778878 1.6778878 :EIG00081: 1.7018549 1.7509731 1.7509731 1.9063291 1.9477072 :EIG00086: 1.9477072 1.9626463 1.9909783 1.9909783 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383752 0.448569 2.00000000 :BAN00029: 29 0.400497 0.452688 2.00000000 :BAN00030: 30 0.424938 0.462634 2.00000000 :BAN00031: 31 0.452236 0.477637 2.00000000 :BAN00032: 32 0.464320 0.522859 2.00000000 :BAN00033: 33 0.491465 0.549895 2.00000000 :BAN00034: 34 0.492760 0.585323 1.99864655 :BAN00035: 35 0.520906 0.585323 1.99745816 :BAN00036: 36 0.530259 0.599268 1.77736597 :BAN00037: 37 0.550469 0.707954 0.12103364 :BAN00038: 38 0.551949 0.738323 0.10549568 :BAN00039: 39 0.627367 0.788677 0.00000000 :BAN00040: 40 0.627793 0.800562 0.00000000 :BAN00041: 41 0.791568 0.876906 0.00000000 :BAN00042: 42 0.812483 0.878084 0.00000000 :BAN00043: 43 0.856681 0.884080 0.00000000 Energy to separate low and high energystates: 0.16485 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08363 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65418 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871378 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1128 0.0246 2.0965 4.2801 0.0000 1.2453 1.2993 1.0880 2.4801 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4007 0.3173 0.4106 6.0223 0.5060 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.868028 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.905601 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6871 0.0984 0.0102 0.5632 1.1238 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1473 0.0178 -0.3343 0.0014 -1.4305 0.0004 -1.9302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4125 1.6692 0.4119 0.0970 0.4996 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.373579 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418690 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4928 0.0472 0.0133 1.4798 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3113 0.3253 0.0161 0.3696 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.306269 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446038 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3807 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3560 0.2882 0.3483 0.3603 0.3463 0.1564 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.122038 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.396041143 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1804448403 = 26.1131894288 sum_i Sigma_oo(i)*n(i)/2= 81.5386027475 *n/2= 81.5597537101 :EORB -0.643746586704 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212894217 Ry :2S 001: 2S -59.140596032 Ry :2PP001: 2P* -50.842528492 Ry :2P 001: 2P -49.925128474 Ry :3S 001: 3S -5.805975067 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.274 0.000 0.000 -401.274 :1S 002: 1S -152.080321760 Ry :2S 002: 2S -11.709545025 Ry :2PP002: 2P* -8.114913795 Ry :2P 002: 2P -8.047598653 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507742126 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.991 0.000 0.000 -791.991 :1S 004: 1S -2844.631903343 Ry :2S 004: 2S -451.616092900 Ry :2PP004: 2P* -425.830394994 Ry :2P 004: 2P -395.465044329 Ry :3S 004: 3S -95.620999662 Ry :3PP004: 3P* -84.755036840 Ry :3P 004: 3P -78.836555730 Ry :3DD004: 3D* -59.814706565 Ry :3D 004: 3D -58.548549251 Ry :4S 004: 4S -18.327145261 Ry :4PP004: 4P* -14.330356686 Ry :4P 004: 4P -13.072619696 Ry :4DD004: 4D* -6.524279760 Ry :4D 004: 4D -6.306177100 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198524 0.000000 14883.118645 14889.317169 :RTO002: 2 12.225806 0.000000 2355.949997 2368.175803 :RTO003: 3 15.205164 0.000000 304.047026 319.252190 :RTO004: 4 321.396282 0.000000 350518.775877 350840.172159 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7165481 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8698524 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9046705 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4186904 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432341 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305334 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663428 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059696 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189191 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435018 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026763 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011703 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001799 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002025 :DIS : CHARGE DISTANCE ( 0.0026763 for atom 1 spin 1) 0.0010573 :BIG check (qbig,qrms,qtot) 0.892D-03 0.104D-02 0.106D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73723 DISTAN 0.0004973 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0008438 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 219 :INFO : Reduction 1.0498 Expected 0.0311 Next 0.0301 All 1.0502 :INFO : Bounds 0.446D-01 0.200D+00 0.332D+01 0.446D-01 :DIRM : MEMORY 8/8 RESCALE 3.983 RED 1.050 PRED 0.031 NEXT 0.030 :INFO : DMIXM and Projections 0.446D-01 0.301D-01 :DIRP : |BROYD|= 0.791D-04 |PRATT|= 0.332D-03 ANGLE= 30.6 DEGREES :DIRB : |BROYD|= 0.312D-03 |PRATT|= 0.161D-02 ANGLE= 48.0 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305262 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663497 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059668 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189197 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435008 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556312 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.606 0.000 0.000 49.606 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.587 0.000 0.000 127.587 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.606 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.587 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.606000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.587000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE615:615. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51493E+00 :EFG001: EFG = 1.56408 *10**21 V / m**2 V20 TOT/SRF= 1.35453 -0.07469 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78204 0.00000 0.00000 -0.78204 0.00000 0.00000 0.00000 -0.78204 0.00000 0.00000 -0.78204 0.00000 0.00000 0.00000 1.56408 0.00000 0.00000 1.56408 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.46872 *10**21 V / m**2 V20 TOT/SRF= -0.40593 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23436 0.00000 0.00000 0.23436 0.00000 0.00000 0.00000 0.23436 0.00000 0.00000 0.23436 0.00000 0.00000 0.00000 -0.46872 0.00000 0.00000 -0.46872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66630E+00 :EFG003: EFG = 1.22342 *10**21 V / m**2 V20 TOT/SRF= 1.05952 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61171 0.00000 0.00000 -0.61171 0.00000 0.00000 0.00000 -0.61171 0.00000 0.00000 -0.61171 0.00000 0.00000 0.00000 1.22342 0.00000 0.00000 1.22342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10426E+00 :EFG004: EFG = 1.12166 *10**21 V / m**2 V20 TOT/SRF= 0.97139 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56083 0.00000 0.00000 -0.56083 0.00000 0.00000 0.00000 -0.56083 0.00000 0.00000 -0.56083 0.00000 0.00000 0.00000 1.12166 0.00000 0.00000 1.12166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.807 0.000 0.000 450.807 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.577 0.000 0.000 919.577 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4678755E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4678755E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2811370E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2811370E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748369E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748369E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125391E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125391E-02 :DEN : DENSITY INTEGRALS = -15949.666521 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22516 -0.39695 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61752 0.22516 -0.84268 v5,v5c,v5x -1.21146 -0.39695 -0.81451 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00380 -0.64520 v5,v5c,v5x 0.35860 1.00380 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190771 -3.3190771 -3.3139728 -3.3139728 -3.3050495 :EIG00006: -3.3039021 -1.6914534 -1.6740145 -0.7678229 -0.6602008 :EIG00011: -0.5031295 -0.5031295 -0.4784402 -0.4681068 -0.4681068 :EIG00016: -0.3797545 -0.2203905 -0.1126018 0.2689358 0.3084652 :EIG00021: 0.3147407 0.3306807 0.3306807 0.3433536 0.3433536 :EIG00026: 0.3572142 0.4004828 0.4063033 0.4063033 0.4522339 :EIG00031: 0.4522339 0.5169583 0.5499048 0.5808618 0.5848834 :EIG00036: 0.5848834 0.6046550 0.7367776 0.7876804 0.8005651 :EIG00041: 0.8005651 0.8124810 0.8748271 0.8801762 0.8893510 :EIG00046: 0.8893510 0.8988609 0.8988609 0.9006829 0.9023231 :EIG00051: 0.9106881 0.9106881 0.9147440 0.9194876 0.9240487 :EIG00056: 0.9240487 0.9551157 0.9734554 1.0001275 1.0323898 :EIG00061: 1.0558130 1.0891682 1.1239501 1.1239501 1.1248310 :EIG00066: 1.1299801 1.1299801 1.2249268 1.2981327 1.2981327 :EIG00071: 1.3102008 1.3895546 1.4508613 1.4508613 1.4801007 :EIG00076: 1.5033950 1.5182726 1.5731178 1.6778894 1.6778894 :EIG00081: 1.7018580 1.7509719 1.7509719 1.9063293 1.9477069 :EIG00086: 1.9477069 1.9626469 1.9909792 1.9909792 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383752 0.448573 2.00000000 :BAN00029: 29 0.400506 0.452686 2.00000000 :BAN00030: 30 0.424937 0.462640 2.00000000 :BAN00031: 31 0.452234 0.477646 2.00000000 :BAN00032: 32 0.464326 0.522864 2.00000000 :BAN00033: 33 0.491469 0.549905 2.00000000 :BAN00034: 34 0.492767 0.585329 1.99864252 :BAN00035: 35 0.520914 0.585329 1.99744892 :BAN00036: 36 0.530265 0.599270 1.77738746 :BAN00037: 37 0.550474 0.707957 0.12102846 :BAN00038: 38 0.551955 0.738323 0.10549263 :BAN00039: 39 0.627375 0.788679 0.00000000 :BAN00040: 40 0.627801 0.800565 0.00000000 :BAN00041: 41 0.791571 0.876903 0.00000000 :BAN00042: 42 0.812481 0.878081 0.00000000 :BAN00043: 43 0.856679 0.884078 0.00000000 Energy to separate low and high energystates: 0.16485 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08363 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65419 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871328 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1127 0.0246 2.0965 4.2801 0.0000 1.2453 1.2993 1.0880 2.4801 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4007 0.3173 0.4106 6.0222 0.5060 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.867299 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.905614 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6871 0.0984 0.0102 0.5633 1.1238 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0272 -0.1473 0.0178 -0.3343 0.0014 -1.4305 0.0004 -1.9302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4125 1.6692 0.4119 0.0970 0.4996 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.373744 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418693 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4928 0.0472 0.0133 1.4798 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3113 0.3253 0.0161 0.3696 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.306248 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446046 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3807 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3560 0.2882 0.3483 0.3603 0.3463 0.1564 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.121850 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.395883476 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1804448403 = 26.1131894288 sum_i Sigma_oo(i)*n(i)/2= 81.5386027475 *n/2= 81.5597537101 :EORB -0.643746586704 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212889554 Ry :2S 001: 2S -59.140589638 Ry :2PP001: 2P* -50.842522348 Ry :2P 001: 2P -49.925122307 Ry :3S 001: 3S -5.805966388 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.220 0.000 0.000 -401.220 :1S 002: 1S -152.080321516 Ry :2S 002: 2S -11.709544468 Ry :2PP002: 2P* -8.114913259 Ry :2P 002: 2P -8.047598115 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507744013 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.985 0.000 0.000 -791.985 :1S 004: 1S -2844.631907255 Ry :2S 004: 2S -451.616096732 Ry :2PP004: 2P* -425.830398841 Ry :2P 004: 2P -395.465048170 Ry :3S 004: 3S -95.621003379 Ry :3PP004: 3P* -84.755040563 Ry :3P 004: 3P -78.836559447 Ry :3DD004: 3D* -59.814710297 Ry :3D 004: 3D -58.548552980 Ry :4S 004: 4S -18.327148869 Ry :4PP004: 4P* -14.330360289 Ry :4P 004: 4P -13.072623292 Ry :4DD004: 4D* -6.524283337 Ry :4D 004: 4D -6.306180675 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198502 0.000000 14883.118628 14889.317130 :RTO002: 2 12.225812 0.000000 2355.950011 2368.175822 :RTO003: 3 15.205161 0.000000 304.047025 319.252186 :RTO004: 4 321.396354 0.000000 350518.775731 350840.172086 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7166025 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8698025 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9046829 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4186928 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432420 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305262 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663497 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059668 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189197 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435008 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026329 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011566 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001790 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001962 :DIS : CHARGE DISTANCE ( 0.0026329 for atom 1 spin 1) 0.0010412 :BIG check (qbig,qrms,qtot) 0.878D-03 0.102D-02 0.104D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73724 DISTAN 0.0004903 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0008307 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 220 :INFO : Reduction 0.9852 Expected 0.0301 Next 0.1143 All 0.9846 :INFO : Bounds 0.453D-01 0.200D+00 0.875D+00 0.453D-01 :DIRM : MEMORY 8/8 RESCALE 4.342 RED 0.985 PRED 0.030 NEXT 0.114 :INFO : DMIXM and Projections 0.453D-01 0.114D+00 :DIRP : |BROYD|= 0.548D-02 |PRATT|= 0.362D-03 ANGLE= 28.5 DEGREES :DIRB : |BROYD|= 0.197D-01 |PRATT|= 0.162D-02 ANGLE= 46.8 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301536 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667742 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057279 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189420 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434791 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556303 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.587 0.000 0.000 49.587 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.592 0.000 0.000 127.592 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.587 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.592 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.587000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.592000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE616:616. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51530E+00 :EFG001: EFG = 1.64355 *10**21 V / m**2 V20 TOT/SRF= 1.42336 -0.07381 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82178 0.00000 0.00000 -0.82178 0.00000 0.00000 0.00000 -0.82178 0.00000 0.00000 -0.82178 0.00000 0.00000 0.00000 1.64355 0.00000 0.00000 1.64355 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33870E+00 :EFG002: EFG = -0.46587 *10**21 V / m**2 V20 TOT/SRF= -0.40345 -0.05003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23293 0.00000 0.00000 0.23293 0.00000 0.00000 0.00000 0.23293 0.00000 0.00000 0.23293 0.00000 0.00000 0.00000 -0.46587 0.00000 0.00000 -0.46587 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66611E+00 :EFG003: EFG = 1.22728 *10**21 V / m**2 V20 TOT/SRF= 1.06285 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61364 0.00000 0.00000 -0.61364 0.00000 0.00000 0.00000 -0.61364 0.00000 0.00000 -0.61364 0.00000 0.00000 0.00000 1.22728 0.00000 0.00000 1.22728 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10411E+00 :EFG004: EFG = 1.13057 *10**21 V / m**2 V20 TOT/SRF= 0.97910 0.00523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56528 0.00000 0.00000 -0.56528 0.00000 0.00000 0.00000 -0.56528 0.00000 0.00000 -0.56528 0.00000 0.00000 0.00000 1.13057 0.00000 0.00000 1.13057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.700 0.000 0.000 446.700 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.575 0.000 0.000 918.575 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693412E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693412E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821320E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821320E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748631E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748631E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125369E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125369E-02 :DEN : DENSITY INTEGRALS = -15949.670043 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22499 -0.39637 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61769 0.22499 -0.84268 v5,v5c,v5x -1.21083 -0.39637 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35862 1.00385 -0.64523 v5,v5c,v5x 0.35862 1.00385 -0.64523 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184614 -3.3184614 -3.3133565 -3.3133565 -3.3047680 :EIG00006: -3.3036206 -1.6916065 -1.6741661 -0.7679779 -0.6603637 :EIG00011: -0.5032884 -0.5032884 -0.4785707 -0.4682636 -0.4682636 :EIG00016: -0.3798587 -0.2202083 -0.1124684 0.2689775 0.3085862 :EIG00021: 0.3145723 0.3305558 0.3305558 0.3436170 0.3436170 :EIG00026: 0.3573327 0.4010725 0.4065294 0.4065294 0.4521042 :EIG00031: 0.4521042 0.5172018 0.5505317 0.5810073 0.5852462 :EIG00036: 0.5852462 0.6052913 0.7367678 0.7876623 0.8007374 :EIG00041: 0.8007374 0.8123738 0.8752196 0.8800114 0.8891931 :EIG00046: 0.8891931 0.8987229 0.8987229 0.9005318 0.9021973 :EIG00051: 0.9105482 0.9105482 0.9147877 0.9193360 0.9238964 :EIG00056: 0.9238964 0.9549660 0.9733891 1.0000028 1.0323098 :EIG00061: 1.0556570 1.0892126 1.1239705 1.1239705 1.1247316 :EIG00066: 1.1299561 1.1299561 1.2249004 1.2981014 1.2981014 :EIG00071: 1.3101495 1.3895828 1.4508798 1.4508798 1.4803203 :EIG00076: 1.5035035 1.5183101 1.5730338 1.6779853 1.6779853 :EIG00081: 1.7020343 1.7509112 1.7509112 1.9063365 1.9476818 :EIG00086: 1.9476818 1.9626786 1.9910291 1.9910291 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383740 0.448826 2.00000000 :BAN00029: 29 0.401096 0.452655 2.00000000 :BAN00030: 30 0.424884 0.462965 2.00000000 :BAN00031: 31 0.452104 0.478140 2.00000000 :BAN00032: 32 0.464664 0.523117 2.00000000 :BAN00033: 33 0.491676 0.550532 2.00000000 :BAN00034: 34 0.493188 0.585685 1.99838655 :BAN00035: 35 0.521377 0.585685 1.99685397 :BAN00036: 36 0.530587 0.599383 1.77895870 :BAN00037: 37 0.550814 0.708122 0.12060713 :BAN00038: 38 0.552301 0.738353 0.10519366 :BAN00039: 39 0.627869 0.788783 0.00000000 :BAN00040: 40 0.628294 0.800737 0.00000000 :BAN00041: 41 0.791721 0.876745 0.00000000 :BAN00042: 42 0.812374 0.877957 0.00000000 :BAN00043: 43 0.856587 0.883965 0.00000000 Energy to separate low and high energystates: 0.16514 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08383 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65446 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868368 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3765 6.1099 0.0246 2.0965 4.2800 0.0000 1.2460 1.2983 1.0869 2.4786 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2709 0.0904 -0.1324 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4008 0.3172 0.4108 6.0195 0.5063 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.795849 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906458 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6878 0.0984 0.0102 0.5636 1.1242 0.0000 0.0165 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1471 0.0178 -0.3349 0.0014 -1.4308 0.0004 -1.9311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0803 0.4127 1.6701 0.4120 0.0970 0.4999 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.384192 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418855 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3114 0.3253 0.0161 0.3698 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.305046 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446425 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3561 0.2883 0.3484 0.3605 0.3465 0.1566 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.109593 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386329391 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1804448403 = 26.1131894288 sum_i Sigma_oo(i)*n(i)/2= 81.5386027475 *n/2= 81.5597537101 :EORB -0.643746586704 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212586348 Ry :2S 001: 2S -59.140194249 Ry :2PP001: 2P* -50.842140051 Ry :2P 001: 2P -49.924738831 Ry :3S 001: 3S -5.805459226 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.352 0.000 0.000 -398.352 :1S 002: 1S -152.080416663 Ry :2S 002: 2S -11.709594396 Ry :2PP002: 2P* -8.114966664 Ry :2P 002: 2P -8.047651286 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507857189 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.865 0.000 0.000 -790.865 :1S 004: 1S -2844.632041344 Ry :2S 004: 2S -451.616232844 Ry :2PP004: 2P* -425.830534441 Ry :2P 004: 2P -395.465183950 Ry :3S 004: 3S -95.621145278 Ry :3PP004: 3P* -84.755182160 Ry :3P 004: 3P -78.836701388 Ry :3DD004: 3D* -59.814851332 Ry :3D 004: 3D -58.548694129 Ry :4S 004: 4S -18.327299239 Ry :4PP004: 4P* -14.330510920 Ry :4P 004: 4P -13.072774337 Ry :4DD004: 4D* -6.524434930 Ry :4D 004: 4D -6.306332380 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197269 0.000000 14883.118185 14889.315454 :RTO002: 2 12.226509 0.000000 2355.950937 2368.177447 :RTO003: 3 15.205092 0.000000 304.046960 319.252052 :RTO004: 4 321.399086 0.000000 350518.767197 350840.166282 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197538 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668419 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055275 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188547 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436206 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301536 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667742 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057279 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189420 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434791 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001136 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001872 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001117 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001143 :DIS : CHARGE DISTANCE ( 0.0001872 for atom 2 spin 1) 0.0001317 :BIG check (qbig,qrms,qtot) 0.624D-04 0.958D-04 0.132D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73799 DISTAN 0.0000997 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0000787 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 221 :INFO : Reduction 0.1586 Expected 0.1143 Next 0.9835 All 0.1021 :INFO : Bounds 0.907D-01 0.200D+00 0.102D+00 0.907D-01 :DIRM : MEMORY 8/8 RESCALE 4.091 RED 0.159 PRED 0.114 NEXT 0.983 :INFO : DMIXM and Projections 0.907D-01 0.983D+00 :DIRP : |BROYD|= 0.215D-03 |PRATT|= 0.139D-03 ANGLE= 17.8 DEGREES :DIRB : |BROYD|= 0.468D-03 |PRATT|= 0.330D-03 ANGLE= 28.0 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301709 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667806 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057100 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189360 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434879 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.555770 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.348 0.000 0.000 48.348 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.710 0.000 0.000 127.710 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.348 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.710 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.348000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.710000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE617:617. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51529E+00 :EFG001: EFG = 1.64767 *10**21 V / m**2 V20 TOT/SRF= 1.42692 -0.07381 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82383 0.00000 0.00000 -0.82383 0.00000 0.00000 0.00000 -0.82383 0.00000 0.00000 -0.82383 0.00000 0.00000 0.00000 1.64767 0.00000 0.00000 1.64767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33869E+00 :EFG002: EFG = -0.46714 *10**21 V / m**2 V20 TOT/SRF= -0.40455 -0.05005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23357 0.00000 0.00000 0.23357 0.00000 0.00000 0.00000 0.23357 0.00000 0.00000 0.23357 0.00000 0.00000 0.00000 -0.46714 0.00000 0.00000 -0.46714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66612E+00 :EFG003: EFG = 1.22726 *10**21 V / m**2 V20 TOT/SRF= 1.06284 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61363 0.00000 0.00000 -0.61363 0.00000 0.00000 0.00000 -0.61363 0.00000 0.00000 -0.61363 0.00000 0.00000 0.00000 1.22726 0.00000 0.00000 1.22726 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10412E+00 :EFG004: EFG = 1.12827 *10**21 V / m**2 V20 TOT/SRF= 0.97711 0.00524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56414 0.00000 0.00000 -0.56414 0.00000 0.00000 0.00000 -0.56414 0.00000 0.00000 -0.56414 0.00000 0.00000 0.00000 1.12827 0.00000 0.00000 1.12827 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.679 0.000 0.000 446.679 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.590 0.000 0.000 918.590 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693268E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693268E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820862E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820862E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748619E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748619E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125380E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125380E-02 :DEN : DENSITY INTEGRALS = -15949.669961 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22499 -0.39637 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61768 0.22499 -0.84268 v5,v5c,v5x -1.21083 -0.39637 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35862 1.00385 -0.64523 v5,v5c,v5x 0.35862 1.00385 -0.64523 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184653 -3.3184653 -3.3133605 -3.3133605 -3.3047864 :EIG00006: -3.3036391 -1.6915979 -1.6741576 -0.7679741 -0.6603612 :EIG00011: -0.5032802 -0.5032802 -0.4785641 -0.4682554 -0.4682554 :EIG00016: -0.3798548 -0.2202156 -0.1124774 0.2689775 0.3085784 :EIG00021: 0.3145758 0.3305586 0.3305586 0.3436076 0.3436076 :EIG00026: 0.3573315 0.4010695 0.4065212 0.4065212 0.4521065 :EIG00031: 0.4521065 0.5171893 0.5505289 0.5809975 0.5852365 :EIG00036: 0.5852365 0.6052892 0.7367655 0.7876611 0.8007285 :EIG00041: 0.8007285 0.8123764 0.8752150 0.8800215 0.8892028 :EIG00046: 0.8892028 0.8987309 0.8987309 0.9005404 0.9022033 :EIG00051: 0.9105569 0.9105569 0.9147855 0.9193441 0.9239061 :EIG00056: 0.9239061 0.9549721 0.9733945 1.0000073 1.0323120 :EIG00061: 1.0556639 1.0892123 1.1239700 1.1239700 1.1247311 :EIG00066: 1.1299580 1.1299580 1.2248998 1.2981002 1.2981002 :EIG00071: 1.3101494 1.3895812 1.4508796 1.4508796 1.4803143 :EIG00076: 1.5034968 1.5183049 1.5730353 1.6779835 1.6779835 :EIG00081: 1.7020293 1.7509120 1.7509120 1.9063353 1.9476805 :EIG00086: 1.9476805 1.9626763 1.9910270 1.9910270 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383740 0.448820 2.00000000 :BAN00029: 29 0.401093 0.452656 2.00000000 :BAN00030: 30 0.424885 0.462957 2.00000000 :BAN00031: 31 0.452107 0.478134 2.00000000 :BAN00032: 32 0.464656 0.523104 2.00000000 :BAN00033: 33 0.491669 0.550529 2.00000000 :BAN00034: 34 0.493180 0.585675 1.99838719 :BAN00035: 35 0.521369 0.585675 1.99685628 :BAN00036: 36 0.530578 0.599374 1.77898992 :BAN00037: 37 0.550810 0.708116 0.12059069 :BAN00038: 38 0.552296 0.738350 0.10517591 :BAN00039: 39 0.627863 0.788777 0.00000000 :BAN00040: 40 0.628287 0.800729 0.00000000 :BAN00041: 41 0.791713 0.876755 0.00000000 :BAN00042: 42 0.812376 0.877964 0.00000000 :BAN00043: 43 0.856592 0.883971 0.00000000 Energy to separate low and high energystates: 0.16513 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08382 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65442 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867124 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1085 0.0246 2.0965 4.2800 0.0000 1.2488 1.2973 1.0858 2.4766 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3172 0.4107 6.0182 0.5063 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.666703 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906790 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0985 0.0102 0.5637 1.1243 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1471 0.0178 -0.3349 0.0014 -1.4308 0.0004 -1.9311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4129 1.6702 0.4120 0.0971 0.5000 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.390003 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418947 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3115 0.3253 0.0162 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.300990 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446518 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3484 0.3605 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.100506 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.386151403 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1722210965 = 26.1120423484 sum_i Sigma_oo(i)*n(i)/2= 81.5314821462 *n/2= 81.4891909033 :EORB -0.634582912652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212594054 Ry :2S 001: 2S -59.140204301 Ry :2PP001: 2P* -50.842149787 Ry :2P 001: 2P -49.924748593 Ry :3S 001: 3S -5.805468219 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.322 0.000 0.000 -398.322 :1S 002: 1S -152.080439769 Ry :2S 002: 2S -11.709612981 Ry :2PP002: 2P* -8.114985611 Ry :2P 002: 2P -8.047670214 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507866555 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.917 0.000 0.000 -790.917 :1S 004: 1S -2844.632036668 Ry :2S 004: 2S -451.616227490 Ry :2PP004: 2P* -425.830529272 Ry :2P 004: 2P -395.465178717 Ry :3S 004: 3S -95.621137811 Ry :3PP004: 3P* -84.755174798 Ry :3P 004: 3P -78.836693912 Ry :3DD004: 3D* -59.814844180 Ry :3D 004: 3D -58.548686937 Ry :4S 004: 4S -18.327289460 Ry :4PP004: 4P* -14.330501104 Ry :4P 004: 4P -13.072764442 Ry :4DD004: 4D* -6.524424995 Ry :4D 004: 4D -6.306322429 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199940 0.000000 14883.118693 14889.318633 :RTO002: 2 12.228567 0.000000 2355.950912 2368.179479 :RTO003: 3 15.205188 0.000000 304.046975 319.252163 :RTO004: 4 321.400878 0.000000 350518.768952 350840.169830 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7212068 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8655978 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058591 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189473 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437143 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301709 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667806 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057100 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189360 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434879 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010664 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001311 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000555 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001707 :DIS : CHARGE DISTANCE ( 0.0010664 for atom 1 spin 1) 0.0003559 :BIG check (qbig,qrms,qtot) 0.355D-03 0.385D-03 0.356D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73792 DISTAN 0.0002472 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0003383 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 222 :INFO : Reduction 3.5092 Expected 0.9835 Next 0.2183 All 4.0416 :INFO : Bounds 0.453D-01 0.200D+00 0.458D+00 0.453D-01 :DIRM : MEMORY 8/8 RESCALE 4.043 RED 3.509 PRED 0.983 NEXT 0.218 :INFO : DMIXM and Projections 0.453D-01 0.218D+00 :DIRP : |BROYD|= 0.700D-03 |PRATT|= 0.170D-03 ANGLE= 35.4 DEGREES :DIRB : |BROYD|= 0.267D-02 |PRATT|= 0.665D-03 ANGLE= 53.3 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7302149 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667275 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057410 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189334 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434907 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.546280 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.357 0.000 0.000 48.357 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.673 0.000 0.000 127.673 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.357 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.673 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.357000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.673000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE618:618. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51524E+00 :EFG001: EFG = 1.63475 *10**21 V / m**2 V20 TOT/SRF= 1.41574 -0.07393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81738 0.00000 0.00000 -0.81738 0.00000 0.00000 0.00000 -0.81738 0.00000 0.00000 -0.81738 0.00000 0.00000 0.00000 1.63475 0.00000 0.00000 1.63475 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33868E+00 :EFG002: EFG = -0.46699 *10**21 V / m**2 V20 TOT/SRF= -0.40443 -0.05007 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23350 0.00000 0.00000 0.23350 0.00000 0.00000 0.00000 0.23350 0.00000 0.00000 0.23350 0.00000 0.00000 0.00000 -0.46699 0.00000 0.00000 -0.46699 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66614E+00 :EFG003: EFG = 1.22676 *10**21 V / m**2 V20 TOT/SRF= 1.06241 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61338 0.00000 0.00000 -0.61338 0.00000 0.00000 0.00000 -0.61338 0.00000 0.00000 -0.61338 0.00000 0.00000 0.00000 1.22676 0.00000 0.00000 1.22676 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10414E+00 :EFG004: EFG = 1.12800 *10**21 V / m**2 V20 TOT/SRF= 0.97688 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56400 0.00000 0.00000 -0.56400 0.00000 0.00000 0.00000 -0.56400 0.00000 0.00000 -0.56400 0.00000 0.00000 0.00000 1.12800 0.00000 0.00000 1.12800 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.313 0.000 0.000 447.313 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.581 0.000 0.000 918.581 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4691385E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4691385E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819737E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819737E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748584E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748584E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125371E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125371E-02 :DEN : DENSITY INTEGRALS = -15949.669848 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22502 -0.39645 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61766 0.22502 -0.84268 v5,v5c,v5x -1.21092 -0.39645 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35861 1.00384 -0.64523 v5,v5c,v5x 0.35861 1.00384 -0.64523 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3185500 -3.3185500 -3.3134452 -3.3134452 -3.3048177 :EIG00006: -3.3036703 -1.6915770 -1.6741368 -0.7679530 -0.6603390 :EIG00011: -0.5032587 -0.5032587 -0.4785460 -0.4682341 -0.4682341 :EIG00016: -0.3798403 -0.2202414 -0.1124966 0.2689712 0.3085628 :EIG00021: 0.3145987 0.3305755 0.3305755 0.3435731 0.3435731 :EIG00026: 0.3573149 0.4009875 0.4064905 0.4064905 0.4521244 :EIG00031: 0.4521244 0.5171603 0.5504419 0.5809808 0.5851893 :EIG00036: 0.5851893 0.6052007 0.7367671 0.7876650 0.8007063 :EIG00041: 0.8007063 0.8123920 0.8751605 0.8800447 0.8892250 :EIG00046: 0.8892250 0.8987507 0.8987507 0.9005619 0.9022213 :EIG00051: 0.9105771 0.9105771 0.9147801 0.9193657 0.9239277 :EIG00056: 0.9239277 0.9549923 0.9734047 1.0000243 1.0323243 :EIG00061: 1.0556850 1.0892065 1.1239669 1.1239669 1.1247451 :EIG00066: 1.1299612 1.1299612 1.2249034 1.2981048 1.2981048 :EIG00071: 1.3101570 1.3895771 1.4508763 1.4508763 1.4802838 :EIG00076: 1.5034818 1.5183000 1.5730472 1.6779708 1.6779708 :EIG00081: 1.7020050 1.7509201 1.7509201 1.9063349 1.9476836 :EIG00086: 1.9476836 1.9626728 1.9910204 1.9910204 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383742 0.448786 2.00000000 :BAN00029: 29 0.401011 0.452660 2.00000000 :BAN00030: 30 0.424891 0.462914 2.00000000 :BAN00031: 31 0.452124 0.478067 2.00000000 :BAN00032: 32 0.464612 0.523074 2.00000000 :BAN00033: 33 0.491642 0.550442 2.00000000 :BAN00034: 34 0.493124 0.585629 1.99842372 :BAN00035: 35 0.521307 0.585629 1.99694198 :BAN00036: 36 0.530537 0.599361 1.77875165 :BAN00037: 37 0.550764 0.708095 0.12065657 :BAN00038: 38 0.552249 0.738346 0.10522609 :BAN00039: 39 0.627796 0.788764 0.00000000 :BAN00040: 40 0.628220 0.800706 0.00000000 :BAN00041: 41 0.791694 0.876777 0.00000000 :BAN00042: 42 0.812392 0.877982 0.00000000 :BAN00043: 43 0.856605 0.883987 0.00000000 Energy to separate low and high energystates: 0.16509 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08379 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65439 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867510 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1089 0.0246 2.0965 4.2800 0.0000 1.2487 1.2975 1.0859 2.4768 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3172 0.4107 6.0185 0.5062 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.678527 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906683 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6879 0.0984 0.0102 0.5637 1.1242 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3348 0.0014 -1.4308 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4129 1.6701 0.4120 0.0971 0.5000 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.388586 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418924 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3115 0.3253 0.0162 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.301185 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446468 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3567 0.2883 0.3484 0.3605 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.102218 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.387413607 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1722210965 = 26.1120423484 sum_i Sigma_oo(i)*n(i)/2= 81.5314821462 *n/2= 81.4891909033 :EORB -0.634582912652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212640252 Ry :2S 001: 2S -59.140259492 Ry :2PP001: 2P* -50.842203705 Ry :2P 001: 2P -49.924802627 Ry :3S 001: 3S -5.805535381 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.784 0.000 0.000 -398.784 :1S 002: 1S -152.080430497 Ry :2S 002: 2S -11.709609222 Ry :2PP002: 2P* -8.114981437 Ry :2P 002: 2P -8.047666068 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507848738 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.925 0.000 0.000 -790.925 :1S 004: 1S -2844.632009890 Ry :2S 004: 2S -451.616201370 Ry :2PP004: 2P* -425.830503000 Ry :2P 004: 2P -395.465152498 Ry :3S 004: 3S -95.621113176 Ry :3PP004: 3P* -84.755150089 Ry :3P 004: 3P -78.836669283 Ry :3DD004: 3D* -59.814819335 Ry :3D 004: 3D -58.548662120 Ry :4S 004: 4S -18.327266635 Ry :4PP004: 4P* -14.330478340 Ry :4P 004: 4P -13.072741771 Ry :4DD004: 4D* -6.524402489 Ry :4D 004: 4D -6.306299953 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200101 0.000000 14883.118551 14889.318652 :RTO002: 2 12.228482 0.000000 2355.950828 2368.179309 :RTO003: 3 15.205192 0.000000 304.046980 319.252172 :RTO004: 4 321.400472 0.000000 350518.768880 350840.169352 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7207933 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659844 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057520 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189244 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436644 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7302149 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667275 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057410 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189334 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434907 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007532 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000282 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000530 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001336 :DIS : CHARGE DISTANCE ( 0.0007532 for atom 1 spin 1) 0.0002420 :BIG check (qbig,qrms,qtot) 0.251D-03 0.271D-03 0.242D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73787 DISTAN 0.0001956 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002360 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 223 :INFO : Reduction 0.7458 Expected 0.2183 Next 0.2547 All 0.7037 :INFO : Bounds 0.644D-01 0.200D+00 0.393D+00 0.644D-01 :DIRM : MEMORY 8/8 RESCALE 3.971 RED 0.746 PRED 0.218 NEXT 0.255 :INFO : DMIXM and Projections 0.644D-01 0.255D+00 :DIRP : |BROYD|= 0.688D-03 |PRATT|= 0.188D-03 ANGLE= 127.3 DEGREES :DIRB : |BROYD|= 0.223D-02 |PRATT|= 0.664D-03 ANGLE= 122.3 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301944 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667626 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057113 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189287 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435003 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.546347 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.529 0.000 0.000 48.529 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.656 0.000 0.000 127.656 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.529 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.656 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.529000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.656000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE619:619. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51526E+00 :EFG001: EFG = 1.65398 *10**21 V / m**2 V20 TOT/SRF= 1.43239 -0.07382 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82699 0.00000 0.00000 -0.82699 0.00000 0.00000 0.00000 -0.82699 0.00000 0.00000 -0.82699 0.00000 0.00000 0.00000 1.65398 0.00000 0.00000 1.65398 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33868E+00 :EFG002: EFG = -0.46855 *10**21 V / m**2 V20 TOT/SRF= -0.40578 -0.05006 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23428 0.00000 0.00000 0.23428 0.00000 0.00000 0.00000 0.23428 0.00000 0.00000 0.23428 0.00000 0.00000 0.00000 -0.46855 0.00000 0.00000 -0.46855 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66614E+00 :EFG003: EFG = 1.22728 *10**21 V / m**2 V20 TOT/SRF= 1.06285 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61364 0.00000 0.00000 -0.61364 0.00000 0.00000 0.00000 -0.61364 0.00000 0.00000 -0.61364 0.00000 0.00000 0.00000 1.22728 0.00000 0.00000 1.22728 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10413E+00 :EFG004: EFG = 1.12572 *10**21 V / m**2 V20 TOT/SRF= 0.97490 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56286 0.00000 0.00000 -0.56286 0.00000 0.00000 0.00000 -0.56286 0.00000 0.00000 -0.56286 0.00000 0.00000 0.00000 1.12572 0.00000 0.00000 1.12572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.725 0.000 0.000 446.725 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.624 0.000 0.000 918.624 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693049E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693049E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820219E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820219E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748597E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748597E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125387E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125387E-02 :DEN : DENSITY INTEGRALS = -15949.670701 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22501 -0.39639 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61767 0.22501 -0.84268 v5,v5c,v5x -1.21085 -0.39639 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35862 1.00385 -0.64523 v5,v5c,v5x 0.35862 1.00385 -0.64523 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184844 -3.3184844 -3.3133795 -3.3133795 -3.3048257 :EIG00006: -3.3036784 -1.6915799 -1.6741397 -0.7679616 -0.6603495 :EIG00011: -0.5032623 -0.5032623 -0.4785502 -0.4682376 -0.4682376 :EIG00016: -0.3798448 -0.2202299 -0.1124908 0.2689784 0.3085641 :EIG00021: 0.3145885 0.3305688 0.3305688 0.3435861 0.3435861 :EIG00026: 0.3573281 0.4010500 0.4065036 0.4065036 0.4521167 :EIG00031: 0.4521167 0.5171615 0.5505103 0.5809784 0.5852106 :EIG00036: 0.5852106 0.6052721 0.7367641 0.7876602 0.8007128 :EIG00041: 0.8007128 0.8123843 0.8751999 0.8800424 0.8892230 :EIG00046: 0.8892230 0.8987476 0.8987476 0.9005587 0.9022172 :EIG00051: 0.9105748 0.9105748 0.9147813 0.9193617 0.9239263 :EIG00056: 0.9239263 0.9549869 0.9734051 1.0000194 1.0323185 :EIG00061: 1.0556801 1.0892105 1.1239701 1.1239701 1.1247353 :EIG00066: 1.1299622 1.1299622 1.2249011 1.2981016 1.2981016 :EIG00071: 1.3101518 1.3895792 1.4508801 1.4508801 1.4803018 :EIG00076: 1.5034853 1.5182978 1.5730411 1.6779775 1.6779775 :EIG00081: 1.7020164 1.7509173 1.7509173 1.9063339 1.9476813 :EIG00086: 1.9476813 1.9626715 1.9910224 1.9910224 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383743 0.448802 2.00000000 :BAN00029: 29 0.401074 0.452659 2.00000000 :BAN00030: 30 0.424889 0.462934 2.00000000 :BAN00031: 31 0.452117 0.478111 2.00000000 :BAN00032: 32 0.464632 0.523075 2.00000000 :BAN00033: 33 0.491654 0.550510 2.00000000 :BAN00034: 34 0.493156 0.585650 1.99839749 :BAN00035: 35 0.521345 0.585650 1.99688227 :BAN00036: 36 0.530556 0.599357 1.77899900 :BAN00037: 37 0.550797 0.708105 0.12057127 :BAN00038: 38 0.552280 0.738348 0.10514997 :BAN00039: 39 0.627842 0.788767 0.00000000 :BAN00040: 40 0.628266 0.800713 0.00000000 :BAN00041: 41 0.791700 0.876775 0.00000000 :BAN00042: 42 0.812384 0.877980 0.00000000 :BAN00043: 43 0.856602 0.883985 0.00000000 Energy to separate low and high energystates: 0.16511 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08380 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65440 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867270 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1087 0.0246 2.0965 4.2800 0.0000 1.2489 1.2973 1.0857 2.4768 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3172 0.4107 6.0183 0.5063 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.660031 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906767 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0984 0.0102 0.5637 1.1243 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1472 0.0178 -0.3349 0.0014 -1.4308 0.0004 -1.9311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4129 1.6702 0.4120 0.0971 0.5000 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.389838 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418953 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3115 0.3253 0.0162 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.301005 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446475 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3567 0.2883 0.3484 0.3605 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.100795 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.386555211 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1722210965 = 26.1120423484 sum_i Sigma_oo(i)*n(i)/2= 81.5314821462 *n/2= 81.4891909033 :EORB -0.634582912652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212600061 Ry :2S 001: 2S -59.140217457 Ry :2PP001: 2P* -50.842161784 Ry :2P 001: 2P -49.924760693 Ry :3S 001: 3S -5.805493719 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.288 0.000 0.000 -398.288 :1S 002: 1S -152.080448845 Ry :2S 002: 2S -11.709622813 Ry :2PP002: 2P* -8.114995357 Ry :2P 002: 2P -8.047679967 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507870585 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.009 0.000 0.000 -791.009 :1S 004: 1S -2844.632022926 Ry :2S 004: 2S -451.616212827 Ry :2PP004: 2P* -425.830514863 Ry :2P 004: 2P -395.465164220 Ry :3S 004: 3S -95.621120314 Ry :3PP004: 3P* -84.755157441 Ry :3P 004: 3P -78.836676407 Ry :3DD004: 3D* -59.814827101 Ry :3D 004: 3D -58.548669807 Ry :4S 004: 4S -18.327269158 Ry :4PP004: 4P* -14.330480773 Ry :4P 004: 4P -13.072744034 Ry :4DD004: 4D* -6.524404595 Ry :4D 004: 4D -6.306302016 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200044 0.000000 14883.119115 14889.319159 :RTO002: 2 12.228600 0.000000 2355.950808 2368.179408 :RTO003: 3 15.205233 0.000000 304.046996 319.252229 :RTO004: 4 321.400368 0.000000 350518.771345 350840.171713 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7210375 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8657437 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058359 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189527 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436709 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301944 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667626 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057113 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189287 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435003 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009598 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001104 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000353 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001290 :DIS : CHARGE DISTANCE ( 0.0009598 for atom 1 spin 1) 0.0003086 :BIG check (qbig,qrms,qtot) 0.320D-03 0.345D-03 0.309D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73781 DISTAN 0.0002421 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0003139 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 224 :INFO : Reduction 1.2850 Expected 0.2547 Next 0.1601 All 1.3234 :INFO : Bounds 0.487D-01 0.200D+00 0.625D+00 0.487D-01 :DIRM : MEMORY 8/8 RESCALE 3.919 RED 1.285 PRED 0.255 NEXT 0.160 :INFO : DMIXM and Projections 0.487D-01 0.160D+00 :DIRP : |BROYD|= 0.801D-03 |PRATT|= 0.173D-03 ANGLE= 143.7 DEGREES :DIRB : |BROYD|= 0.247D-02 |PRATT|= 0.664D-03 ANGLE= 134.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301432 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668164 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056764 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189207 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435148 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.546313 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.437 0.000 0.000 48.437 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.615 0.000 0.000 127.615 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.437 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.615 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.437000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.615000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE620:620. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51528E+00 :EFG001: EFG = 1.67787 *10**21 V / m**2 V20 TOT/SRF= 1.45308 -0.07370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83893 0.00000 0.00000 -0.83893 0.00000 0.00000 0.00000 -0.83893 0.00000 0.00000 -0.83893 0.00000 0.00000 0.00000 1.67787 0.00000 0.00000 1.67787 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33867E+00 :EFG002: EFG = -0.46967 *10**21 V / m**2 V20 TOT/SRF= -0.40675 -0.05003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23484 0.00000 0.00000 0.23484 0.00000 0.00000 0.00000 0.23484 0.00000 0.00000 0.23484 0.00000 0.00000 0.00000 -0.46967 0.00000 0.00000 -0.46967 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66614E+00 :EFG003: EFG = 1.22809 *10**21 V / m**2 V20 TOT/SRF= 1.06356 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61404 0.00000 0.00000 -0.61404 0.00000 0.00000 0.00000 -0.61404 0.00000 0.00000 -0.61404 0.00000 0.00000 0.00000 1.22809 0.00000 0.00000 1.22809 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10413E+00 :EFG004: EFG = 1.12418 *10**21 V / m**2 V20 TOT/SRF= 0.97357 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56209 0.00000 0.00000 -0.56209 0.00000 0.00000 0.00000 -0.56209 0.00000 0.00000 -0.56209 0.00000 0.00000 0.00000 1.12418 0.00000 0.00000 1.12418 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.188 0.000 0.000 446.188 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.413 0.000 0.000 918.413 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695789E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695789E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821355E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821355E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748612E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748612E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125378E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125378E-02 :DEN : DENSITY INTEGRALS = -15949.673967 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22501 -0.39633 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61767 0.22501 -0.84268 v5,v5c,v5x -1.21078 -0.39633 -0.81445 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35862 1.00385 -0.64523 v5,v5c,v5x 0.35862 1.00385 -0.64523 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183944 -3.3183944 -3.3132892 -3.3132892 -3.3048240 :EIG00006: -3.3036767 -1.6915774 -1.6741370 -0.7679684 -0.6603589 :EIG00011: -0.5032609 -0.5032609 -0.4785504 -0.4682359 -0.4682359 :EIG00016: -0.3798467 -0.2202226 -0.1124888 0.2689880 0.3085654 :EIG00021: 0.3145801 0.3305637 0.3305637 0.3436027 0.3436027 :EIG00026: 0.3573452 0.4011284 0.4065172 0.4065172 0.4521113 :EIG00031: 0.4521113 0.5171700 0.5505998 0.5809819 0.5852403 :EIG00036: 0.5852403 0.6053665 0.7367616 0.7876593 0.8007242 :EIG00041: 0.8007242 0.8123803 0.8752490 0.8800487 0.8892296 :EIG00046: 0.8892296 0.8987518 0.8987518 0.9005635 0.9022193 :EIG00051: 0.9105808 0.9105808 0.9147822 0.9193653 0.9239339 :EIG00056: 0.9239339 0.9549854 0.9734125 1.0000180 1.0323172 :EIG00061: 1.0556797 1.0892164 1.1239742 1.1239742 1.1247262 :EIG00066: 1.1299647 1.1299647 1.2248989 1.2980999 1.2980999 :EIG00071: 1.3101480 1.3895810 1.4508838 1.4508838 1.4803228 :EIG00076: 1.5034860 1.5182940 1.5730366 1.6779855 1.6779855 :EIG00081: 1.7020248 1.7509161 1.7509161 1.9063350 1.9476792 :EIG00086: 1.9476792 1.9626698 1.9910241 1.9910241 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383748 0.448821 2.00000000 :BAN00029: 29 0.401152 0.452661 2.00000000 :BAN00030: 30 0.424889 0.462963 2.00000000 :BAN00031: 31 0.452111 0.478170 2.00000000 :BAN00032: 32 0.464661 0.523085 2.00000000 :BAN00033: 33 0.491672 0.550600 2.00000000 :BAN00034: 34 0.493200 0.585679 1.99836758 :BAN00035: 35 0.521396 0.585679 1.99681523 :BAN00036: 36 0.530585 0.599358 1.77927332 :BAN00037: 37 0.550841 0.708121 0.12047618 :BAN00038: 38 0.552322 0.738350 0.10506769 :BAN00039: 39 0.627904 0.788774 0.00000000 :BAN00040: 40 0.628328 0.800724 0.00000000 :BAN00041: 41 0.791711 0.876780 0.00000000 :BAN00042: 42 0.812380 0.877985 0.00000000 :BAN00043: 43 0.856604 0.883990 0.00000000 Energy to separate low and high energystates: 0.16513 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08381 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65443 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866911 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1083 0.0246 2.0965 4.2800 0.0000 1.2491 1.2971 1.0855 2.4767 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3172 0.4107 6.0180 0.5063 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.638005 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906897 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0985 0.0102 0.5638 1.1243 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1471 0.0178 -0.3349 0.0014 -1.4308 0.0004 -1.9312 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4129 1.6703 0.4120 0.0971 0.5000 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.391482 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418992 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3116 0.3253 0.0162 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.300798 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446478 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0456 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3484 0.3605 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.099253 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.385216659 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1722210965 = 26.1120423484 sum_i Sigma_oo(i)*n(i)/2= 81.5314821462 *n/2= 81.4891909033 :EORB -0.634582912652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212540362 Ry :2S 001: 2S -59.140148596 Ry :2PP001: 2P* -50.842093805 Ry :2P 001: 2P -49.924692637 Ry :3S 001: 3S -5.805431247 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.800 0.000 0.000 -397.800 :1S 002: 1S -152.080474963 Ry :2S 002: 2S -11.709644972 Ry :2PP002: 2P* -8.115017756 Ry :2P 002: 2P -8.047702345 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507893861 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.867 0.000 0.000 -790.867 :1S 004: 1S -2844.632012171 Ry :2S 004: 2S -451.616202216 Ry :2PP004: 2P* -425.830504271 Ry :2P 004: 2P -395.465153623 Ry :3S 004: 3S -95.621109167 Ry :3PP004: 3P* -84.755146312 Ry :3P 004: 3P -78.836665270 Ry :3DD004: 3D* -59.814816044 Ry :3D 004: 3D -58.548658743 Ry :4S 004: 4S -18.327259086 Ry :4PP004: 4P* -14.330470842 Ry :4P 004: 4P -13.072734264 Ry :4DD004: 4D* -6.524395291 Ry :4D 004: 4D -6.306292779 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200004 0.000000 14883.119334 14889.319338 :RTO002: 2 12.228770 0.000000 2355.950811 2368.179581 :RTO003: 3 15.205288 0.000000 304.047014 319.252302 :RTO004: 4 321.400009 0.000000 350518.772390 350840.172398 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7214098 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8653850 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059662 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189922 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436737 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301432 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668164 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056764 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189207 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435148 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013167 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002583 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000544 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001242 :DIS : CHARGE DISTANCE ( 0.0013167 for atom 1 spin 1) 0.0004384 :BIG check (qbig,qrms,qtot) 0.439D-03 0.477D-03 0.438D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73782 DISTAN 0.0003063 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0004285 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 225 :INFO : Reduction 1.3160 Expected 0.1601 Next 0.0962 All 1.3586 :INFO : Bounds 0.358D-01 0.200D+00 0.104D+01 0.358D-01 :DIRM : MEMORY 8/8 RESCALE 3.882 RED 1.316 PRED 0.160 NEXT 0.096 :INFO : DMIXM and Projections 0.358D-01 0.962D-01 :DIRP : |BROYD|= 0.136D-02 |PRATT|= 0.160D-03 ANGLE= 156.1 DEGREES :DIRB : |BROYD|= 0.409D-02 |PRATT|= 0.663D-03 ANGLE= 137.4 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7300287 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668988 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056456 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189155 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435258 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.546259 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.388 0.000 0.000 48.388 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.546 0.000 0.000 127.546 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.388 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.546 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.388000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.546000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE621:621. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51532E+00 :EFG001: EFG = 1.71703 *10**21 V / m**2 V20 TOT/SRF= 1.48699 -0.07349 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.85851 0.00000 0.00000 -0.85851 0.00000 0.00000 0.00000 -0.85851 0.00000 0.00000 -0.85851 0.00000 0.00000 0.00000 1.71703 0.00000 0.00000 1.71703 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33869E+00 :EFG002: EFG = -0.47045 *10**21 V / m**2 V20 TOT/SRF= -0.40743 -0.04997 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23523 0.00000 0.00000 0.23523 0.00000 0.00000 0.00000 0.23523 0.00000 0.00000 0.23523 0.00000 0.00000 0.00000 -0.47045 0.00000 0.00000 -0.47045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66612E+00 :EFG003: EFG = 1.22961 *10**21 V / m**2 V20 TOT/SRF= 1.06487 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61480 0.00000 0.00000 -0.61480 0.00000 0.00000 0.00000 -0.61480 0.00000 0.00000 -0.61480 0.00000 0.00000 0.00000 1.22961 0.00000 0.00000 1.22961 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10411E+00 :EFG004: EFG = 1.12382 *10**21 V / m**2 V20 TOT/SRF= 0.97326 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56191 0.00000 0.00000 -0.56191 0.00000 0.00000 0.00000 -0.56191 0.00000 0.00000 -0.56191 0.00000 0.00000 0.00000 1.12382 0.00000 0.00000 1.12382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 445.071 0.000 0.000 445.071 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.345 0.000 0.000 918.345 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4700845E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4700845E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2823788E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2823788E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748657E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748657E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125365E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125365E-02 :DEN : DENSITY INTEGRALS = -15949.679343 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22499 -0.39620 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61769 0.22499 -0.84268 v5,v5c,v5x -1.21063 -0.39620 -0.81443 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35863 1.00387 -0.64524 v5,v5c,v5x 0.35863 1.00387 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3182172 -3.3182172 -3.3131117 -3.3131117 -3.3047936 :EIG00006: -3.3036463 -1.6915906 -1.6741500 -0.7679910 -0.6603846 :EIG00011: -0.5032753 -0.5032753 -0.4785652 -0.4682499 -0.4682499 :EIG00016: -0.3798596 -0.2201925 -0.1124659 0.2690059 0.3085825 :EIG00021: 0.3145547 0.3305465 0.3305465 0.3436509 0.3436509 :EIG00026: 0.3573792 0.4012842 0.4065589 0.4065589 0.4520932 :EIG00031: 0.4520932 0.5172057 0.5507751 0.5810037 0.5853125 :EIG00036: 0.5853125 0.6055499 0.7367602 0.7876579 0.8007609 :EIG00041: 0.8007609 0.8123656 0.8753514 0.8800381 0.8892206 :EIG00046: 0.8892206 0.8987415 0.8987415 0.9005531 0.9022090 :EIG00051: 0.9105721 0.9105721 0.9147874 0.9193536 0.9239267 :EIG00056: 0.9239267 0.9549699 0.9734131 1.0000056 1.0323076 :EIG00061: 1.0556642 1.0892274 1.1239827 1.1239827 1.1247083 :EIG00066: 1.1299651 1.1299651 1.2248953 1.2980976 1.2980976 :EIG00071: 1.3101392 1.3895877 1.4508924 1.4508924 1.4803747 :EIG00076: 1.5035009 1.5182968 1.5730236 1.6780036 1.6780036 :EIG00081: 1.7020515 1.7509115 1.7509115 1.9063385 1.9476776 :EIG00086: 1.9476776 1.9626695 1.9910313 1.9910313 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383753 0.448867 2.00000000 :BAN00029: 29 0.401308 0.452660 2.00000000 :BAN00030: 30 0.424889 0.463031 2.00000000 :BAN00031: 31 0.452093 0.478292 2.00000000 :BAN00032: 32 0.464732 0.523122 2.00000000 :BAN00033: 33 0.491718 0.550775 2.00000000 :BAN00034: 34 0.493296 0.585750 1.99830819 :BAN00035: 35 0.521506 0.585750 1.99668109 :BAN00036: 36 0.530655 0.599374 1.77975443 :BAN00037: 37 0.550932 0.708161 0.12031964 :BAN00038: 38 0.552410 0.738360 0.10493666 :BAN00039: 39 0.628033 0.788798 0.00000000 :BAN00040: 40 0.628456 0.800761 0.00000000 :BAN00041: 41 0.791744 0.876770 0.00000000 :BAN00042: 42 0.812366 0.877977 0.00000000 :BAN00043: 43 0.856598 0.883985 0.00000000 Energy to separate low and high energystates: 0.16519 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08385 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65448 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866200 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1076 0.0246 2.0965 4.2800 0.0000 1.2494 1.2967 1.0850 2.4765 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0971 -0.1869 6.0593 -3.2708 0.0903 -0.1324 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3172 0.4108 6.0173 0.5064 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.602528 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907103 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6883 0.0985 0.0102 0.5639 1.1244 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1471 0.0177 -0.3351 0.0014 -1.4308 0.0004 -1.9314 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4129 1.6705 0.4121 0.0971 0.5001 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.394458 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419052 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3116 0.3253 0.0162 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.300373 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446526 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6676 3.3364 0.0000 0.0456 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3567 0.2883 0.3485 0.3605 0.3463 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.096408 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.382501582 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1722210965 = 26.1120423484 sum_i Sigma_oo(i)*n(i)/2= 81.5314821462 *n/2= 81.4891909033 :EORB -0.634582912652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212407076 Ry :2S 001: 2S -59.139999286 Ry :2PP001: 2P* -50.841945970 Ry :2P 001: 2P -49.924544677 Ry :3S 001: 3S -5.805299341 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 396.805 0.000 0.000 -396.805 :1S 002: 1S -152.080477182 Ry :2S 002: 2S -11.709647500 Ry :2PP002: 2P* -8.115020110 Ry :2P 002: 2P -8.047704693 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507928931 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.842 0.000 0.000 -790.842 :1S 004: 1S -2844.632016891 Ry :2S 004: 2S -451.616207080 Ry :2PP004: 2P* -425.830509160 Ry :2P 004: 2P -395.465158505 Ry :3S 004: 3S -95.621113409 Ry :3PP004: 3P* -84.755150574 Ry :3P 004: 3P -78.836669524 Ry :3DD004: 3D* -59.814820387 Ry :3D 004: 3D -58.548663078 Ry :4S 004: 4S -18.327264618 Ry :4PP004: 4P* -14.330476534 Ry :4P 004: 4P -13.072740139 Ry :4DD004: 4D* -6.524401676 Ry :4D 004: 4D -6.306299236 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199921 0.000000 14883.119194 14889.319115 :RTO002: 2 12.228925 0.000000 2355.950803 2368.179728 :RTO003: 3 15.205338 0.000000 304.047026 319.252364 :RTO004: 4 321.399978 0.000000 350518.773150 350840.173128 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7222041 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8646738 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061723 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190517 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437219 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7300287 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668988 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056456 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189155 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435258 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020154 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004734 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001067 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001581 :DIS : CHARGE DISTANCE ( 0.0020154 for atom 1 spin 1) 0.0006884 :BIG check (qbig,qrms,qtot) 0.672D-03 0.735D-03 0.688D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73786 DISTAN 0.0004271 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0006424 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 226 :INFO : Reduction 1.4477 Expected 0.0962 Next 0.0681 All 1.4933 :INFO : Bounds 0.240D-01 0.200D+00 0.147D+01 0.240D-01 :DIRM : MEMORY 8/8 RESCALE 3.860 RED 1.448 PRED 0.096 NEXT 0.068 :INFO : DMIXM and Projections 0.240D-01 0.681D-01 :DIRP : |BROYD|= 0.790D-03 |PRATT|= 0.149D-03 ANGLE= 21.6 DEGREES :DIRB : |BROYD|= 0.244D-02 |PRATT|= 0.663D-03 ANGLE= 44.7 DEGREES MSEC1 MIXING SCHEME WITH 0.024 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7300944 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668479 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056665 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189186 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435199 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.546147 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.266 0.000 0.000 48.266 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.503 0.000 0.000 127.503 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.266 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.503 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.266000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.503000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE622:622. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51529E+00 :EFG001: EFG = 1.69466 *10**21 V / m**2 V20 TOT/SRF= 1.46762 -0.07362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84733 0.00000 0.00000 -0.84733 0.00000 0.00000 0.00000 -0.84733 0.00000 0.00000 -0.84733 0.00000 0.00000 0.00000 1.69466 0.00000 0.00000 1.69466 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33868E+00 :EFG002: EFG = -0.46995 *10**21 V / m**2 V20 TOT/SRF= -0.40699 -0.05001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23498 0.00000 0.00000 0.23498 0.00000 0.00000 0.00000 0.23498 0.00000 0.00000 0.23498 0.00000 0.00000 0.00000 -0.46995 0.00000 0.00000 -0.46995 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66613E+00 :EFG003: EFG = 1.22873 *10**21 V / m**2 V20 TOT/SRF= 1.06411 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61437 0.00000 0.00000 -0.61437 0.00000 0.00000 0.00000 -0.61437 0.00000 0.00000 -0.61437 0.00000 0.00000 0.00000 1.22873 0.00000 0.00000 1.22873 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10412E+00 :EFG004: EFG = 1.12411 *10**21 V / m**2 V20 TOT/SRF= 0.97351 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56205 0.00000 0.00000 -0.56205 0.00000 0.00000 0.00000 -0.56205 0.00000 0.00000 -0.56205 0.00000 0.00000 0.00000 1.12411 0.00000 0.00000 1.12411 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 445.740 0.000 0.000 445.740 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.357 0.000 0.000 918.357 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4697936E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4697936E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2822395E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2822395E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748630E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748630E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125370E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125370E-02 :DEN : DENSITY INTEGRALS = -15949.676471 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22500 -0.39628 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61768 0.22500 -0.84268 v5,v5c,v5x -1.21072 -0.39628 -0.81444 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35863 1.00386 -0.64523 v5,v5c,v5x 0.35863 1.00386 -0.64523 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183215 -3.3183215 -3.3132162 -3.3132162 -3.3048136 :EIG00006: -3.3036663 -1.6915813 -1.6741408 -0.7679762 -0.6603678 :EIG00011: -0.5032652 -0.5032652 -0.4785553 -0.4682401 -0.4682401 :EIG00016: -0.3798509 -0.2202113 -0.1124800 0.2689959 0.3085716 :EIG00021: 0.3145713 0.3305580 0.3305580 0.3436213 0.3436213 :EIG00026: 0.3573594 0.4011917 0.4065333 0.4065333 0.4521053 :EIG00031: 0.4521053 0.5171831 0.5506716 0.5809900 0.5852685 :EIG00036: 0.5852685 0.6054418 0.7367612 0.7876590 0.8007388 :EIG00041: 0.8007388 0.8123751 0.8752906 0.8800463 0.8892278 :EIG00046: 0.8892278 0.8987491 0.8987491 0.9005610 0.9022164 :EIG00051: 0.9105789 0.9105789 0.9147841 0.9193622 0.9239328 :EIG00056: 0.9239328 0.9549804 0.9734138 1.0000142 1.0323141 :EIG00061: 1.0556748 1.0892208 1.1239779 1.1239779 1.1247195 :EIG00066: 1.1299653 1.1299653 1.2248978 1.2980995 1.2980995 :EIG00071: 1.3101448 1.3895837 1.4508875 1.4508875 1.4803436 :EIG00076: 1.5034914 1.5182949 1.5730319 1.6779926 1.6779926 :EIG00081: 1.7020346 1.7509151 1.7509151 1.9063365 1.9476789 :EIG00086: 1.9476789 1.9626694 1.9910268 1.9910268 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383751 0.448839 2.00000000 :BAN00029: 29 0.401215 0.452661 2.00000000 :BAN00030: 30 0.424890 0.462990 2.00000000 :BAN00031: 31 0.452105 0.478219 2.00000000 :BAN00032: 32 0.464689 0.523098 2.00000000 :BAN00033: 33 0.491690 0.550672 2.00000000 :BAN00034: 34 0.493238 0.585707 1.99834421 :BAN00035: 35 0.521440 0.585707 1.99676267 :BAN00036: 36 0.530613 0.599364 1.77947140 :BAN00037: 37 0.550878 0.708137 0.12041006 :BAN00038: 38 0.552357 0.738354 0.10501165 :BAN00039: 39 0.627956 0.788784 0.00000000 :BAN00040: 40 0.628380 0.800739 0.00000000 :BAN00041: 41 0.791724 0.876778 0.00000000 :BAN00042: 42 0.812375 0.877983 0.00000000 :BAN00043: 43 0.856603 0.883990 0.00000000 Energy to separate low and high energystates: 0.16515 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08383 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65445 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866626 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1080 0.0246 2.0965 4.2800 0.0000 1.2492 1.2969 1.0853 2.4766 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3172 0.4107 6.0177 0.5063 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.622774 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906979 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0985 0.0102 0.5638 1.1243 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1471 0.0178 -0.3350 0.0014 -1.4308 0.0004 -1.9313 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4129 1.6704 0.4120 0.0971 0.5000 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.392710 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419015 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3116 0.3253 0.0162 0.3699 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.300624 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446495 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0456 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3567 0.2883 0.3484 0.3605 0.3463 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.098116 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.384089928 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1722210965 = 26.1120423484 sum_i Sigma_oo(i)*n(i)/2= 81.5314821462 *n/2= 81.4891909033 :EORB -0.634582912652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212482961 Ry :2S 001: 2S -59.140085051 Ry :2PP001: 2P* -50.842030762 Ry :2P 001: 2P -49.924629553 Ry :3S 001: 3S -5.805377578 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.391 0.000 0.000 -397.391 :1S 002: 1S -152.080473639 Ry :2S 002: 2S -11.709644821 Ry :2PP002: 2P* -8.115017445 Ry :2P 002: 2P -8.047702036 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507906781 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.835 0.000 0.000 -790.835 :1S 004: 1S -2844.632011685 Ry :2S 004: 2S -451.616201830 Ry :2PP004: 2P* -425.830503886 Ry :2P 004: 2P -395.465153239 Ry :3S 004: 3S -95.621108612 Ry :3PP004: 3P* -84.755145761 Ry :3P 004: 3P -78.836664722 Ry :3DD004: 3D* -59.814815517 Ry :3D 004: 3D -58.548658215 Ry :4S 004: 4S -18.327259312 Ry :4PP004: 4P* -14.330471148 Ry :4P 004: 4P -13.072734664 Ry :4DD004: 4D* -6.524395942 Ry :4D 004: 4D -6.306293466 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199986 0.000000 14883.119222 14889.319208 :RTO002: 2 12.228829 0.000000 2355.950798 2368.179627 :RTO003: 3 15.205309 0.000000 304.047019 319.252328 :RTO004: 4 321.399964 0.000000 350518.772689 350840.172653 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7217337 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8650998 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060485 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190153 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436913 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7300944 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668479 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056665 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189186 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435199 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016040 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003422 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000744 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001364 :DIS : CHARGE DISTANCE ( 0.0016040 for atom 1 spin 1) 0.0005392 :BIG check (qbig,qrms,qtot) 0.535D-03 0.582D-03 0.539D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73784 DISTAN 0.0003560 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0005163 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 227 :INFO : Reduction 0.8188 Expected 0.0681 Next 0.0654 All 0.8052 :INFO : Bounds 0.298D-01 0.200D+00 0.153D+01 0.298D-01 :DIRM : MEMORY 8/8 RESCALE 3.832 RED 0.819 PRED 0.068 NEXT 0.065 :INFO : DMIXM and Projections 0.298D-01 0.654D-01 :DIRP : |BROYD|= 0.180D-03 |PRATT|= 0.153D-03 ANGLE= 43.2 DEGREES :DIRB : |BROYD|= 0.471D-03 |PRATT|= 0.663D-03 ANGLE= 48.0 DEGREES MSEC1 MIXING SCHEME WITH 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301124 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668555 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056528 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189146 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435210 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.546214 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.349 0.000 0.000 48.349 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.522 0.000 0.000 127.522 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.349 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.522 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.349000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.522000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE623:623. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51530E+00 :EFG001: EFG = 1.69134 *10**21 V / m**2 V20 TOT/SRF= 1.46474 -0.07364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84567 0.00000 0.00000 -0.84567 0.00000 0.00000 0.00000 -0.84567 0.00000 0.00000 -0.84567 0.00000 0.00000 0.00000 1.69134 0.00000 0.00000 1.69134 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33868E+00 :EFG002: EFG = -0.47082 *10**21 V / m**2 V20 TOT/SRF= -0.40774 -0.05002 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23541 0.00000 0.00000 0.23541 0.00000 0.00000 0.00000 0.23541 0.00000 0.00000 0.23541 0.00000 0.00000 0.00000 -0.47082 0.00000 0.00000 -0.47082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66613E+00 :EFG003: EFG = 1.22861 *10**21 V / m**2 V20 TOT/SRF= 1.06401 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61430 0.00000 0.00000 -0.61430 0.00000 0.00000 0.00000 -0.61430 0.00000 0.00000 -0.61430 0.00000 0.00000 0.00000 1.22861 0.00000 0.00000 1.22861 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10412E+00 :EFG004: EFG = 1.12246 *10**21 V / m**2 V20 TOT/SRF= 0.97208 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56123 0.00000 0.00000 -0.56123 0.00000 0.00000 0.00000 -0.56123 0.00000 0.00000 -0.56123 0.00000 0.00000 0.00000 1.12246 0.00000 0.00000 1.12246 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 445.771 0.000 0.000 445.771 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.623 0.000 0.000 918.623 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4697343E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4697343E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821759E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821759E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748618E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748618E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125389E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125389E-02 :DEN : DENSITY INTEGRALS = -15949.675258 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22500 -0.39628 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61768 0.22500 -0.84268 v5,v5c,v5x -1.21072 -0.39628 -0.81444 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35863 1.00386 -0.64523 v5,v5c,v5x 0.35863 1.00386 -0.64523 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183321 -3.3183321 -3.3132269 -3.3132269 -3.3048120 :EIG00006: -3.3036647 -1.6915822 -1.6741416 -0.7679799 -0.6603734 :EIG00011: -0.5032664 -0.5032664 -0.4785558 -0.4682411 -0.4682411 :EIG00016: -0.3798529 -0.2202136 -0.1124833 0.2689922 0.3085709 :EIG00021: 0.3145671 0.3305541 0.3305541 0.3436194 0.3436194 :EIG00026: 0.3573553 0.4011840 0.4065307 0.4065307 0.4521003 :EIG00031: 0.4521003 0.5171843 0.5506615 0.5809902 0.5852665 :EIG00036: 0.5852665 0.6054314 0.7367595 0.7876589 0.8007357 :EIG00041: 0.8007357 0.8123749 0.8752839 0.8800446 0.8892262 :EIG00046: 0.8892262 0.8987481 0.8987481 0.9005598 0.9022152 :EIG00051: 0.9105778 0.9105778 0.9147833 0.9193607 0.9239311 :EIG00056: 0.9239311 0.9549794 0.9734126 1.0000127 1.0323133 :EIG00061: 1.0556737 1.0892201 1.1239763 1.1239763 1.1247181 :EIG00066: 1.1299640 1.1299640 1.2248963 1.2980973 1.2980973 :EIG00071: 1.3101436 1.3895824 1.4508861 1.4508861 1.4803399 :EIG00076: 1.5034900 1.5182936 1.5730308 1.6779918 1.6779918 :EIG00081: 1.7020335 1.7509125 1.7509125 1.9063365 1.9476771 :EIG00086: 1.9476771 1.9626688 1.9910264 1.9910264 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383746 0.448837 2.00000000 :BAN00029: 29 0.401208 0.452657 2.00000000 :BAN00030: 30 0.424886 0.462988 2.00000000 :BAN00031: 31 0.452100 0.478214 2.00000000 :BAN00032: 32 0.464687 0.523099 2.00000000 :BAN00033: 33 0.491687 0.550662 2.00000000 :BAN00034: 34 0.493234 0.585704 1.99834615 :BAN00035: 35 0.521436 0.585704 1.99676665 :BAN00036: 36 0.530610 0.599364 1.77944231 :BAN00037: 37 0.550873 0.708134 0.12042358 :BAN00038: 38 0.552353 0.738352 0.10502474 :BAN00039: 39 0.627950 0.788781 0.00000000 :BAN00040: 40 0.628373 0.800736 0.00000000 :BAN00041: 41 0.791721 0.876777 0.00000000 :BAN00042: 42 0.812375 0.877982 0.00000000 :BAN00043: 43 0.856602 0.883988 0.00000000 Energy to separate low and high energystates: 0.16515 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08383 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65445 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866643 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1081 0.0246 2.0965 4.2800 0.0000 1.2492 1.2970 1.0853 2.4766 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0971 -0.1869 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3172 0.4107 6.0177 0.5063 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.625893 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906984 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6882 0.0985 0.0102 0.5638 1.1244 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1471 0.0178 -0.3350 0.0014 -1.4308 0.0004 -1.9313 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4129 1.6704 0.4120 0.0971 0.5000 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.392514 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419028 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3116 0.3253 0.0162 0.3699 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.300630 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446489 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0456 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3567 0.2883 0.3484 0.3605 0.3463 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.098233 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.384338976 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1722210965 = 26.1120423484 sum_i Sigma_oo(i)*n(i)/2= 81.5314821462 *n/2= 81.4891909033 :EORB -0.634582912652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212500785 Ry :2S 001: 2S -59.140101887 Ry :2PP001: 2P* -50.842047867 Ry :2P 001: 2P -49.924646630 Ry :3S 001: 3S -5.805384722 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.428 0.000 0.000 -397.428 :1S 002: 1S -152.080490869 Ry :2S 002: 2S -11.709656237 Ry :2PP002: 2P* -8.115029348 Ry :2P 002: 2P -8.047713915 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507918497 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.076 0.000 0.000 -791.076 :1S 004: 1S -2844.632016022 Ry :2S 004: 2S -451.616206084 Ry :2PP004: 2P* -425.830508173 Ry :2P 004: 2P -395.465157515 Ry :3S 004: 3S -95.621112262 Ry :3PP004: 3P* -84.755149444 Ry :3P 004: 3P -78.836668360 Ry :3DD004: 3D* -59.814819269 Ry :3D 004: 3D -58.548661954 Ry :4S 004: 4S -18.327261494 Ry :4PP004: 4P* -14.330473265 Ry :4P 004: 4P -13.072736690 Ry :4DD004: 4D* -6.524397812 Ry :4D 004: 4D -6.306295309 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199937 0.000000 14883.119702 14889.319639 :RTO002: 2 12.228867 0.000000 2355.950805 2368.179672 :RTO003: 3 15.205332 0.000000 304.047027 319.252359 :RTO004: 4 321.399907 0.000000 350518.773556 350840.173463 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7216762 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8651168 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060537 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190282 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436851 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301124 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668555 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056528 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189146 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435210 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015694 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003588 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000892 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001299 :DIS : CHARGE DISTANCE ( 0.0015694 for atom 1 spin 1) 0.0005368 :BIG check (qbig,qrms,qtot) 0.523D-03 0.572D-03 0.537D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73778 DISTAN 0.0003453 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0005022 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 228 :INFO : Reduction 0.9712 Expected 0.0654 Next 0.0396 All 0.9725 :INFO : Bounds 0.306D-01 0.200D+00 0.252D+01 0.306D-01 :DIRM : MEMORY 8/8 RESCALE 3.805 RED 0.971 PRED 0.065 NEXT 0.040 :INFO : DMIXM and Projections 0.306D-01 0.396D-01 :DIRP : |BROYD|= 0.963D-03 |PRATT|= 0.151D-03 ANGLE= 22.1 DEGREES :DIRB : |BROYD|= 0.306D-02 |PRATT|= 0.663D-03 ANGLE= 43.2 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7302031 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668327 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056408 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189088 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435161 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.546216 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.343 0.000 0.000 48.343 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.547 0.000 0.000 127.547 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.343 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.547 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.343000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.547000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE624:624. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51528E+00 :EFG001: EFG = 1.66517 *10**21 V / m**2 V20 TOT/SRF= 1.44208 -0.07379 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83259 0.00000 0.00000 -0.83259 0.00000 0.00000 0.00000 -0.83259 0.00000 0.00000 -0.83259 0.00000 0.00000 0.00000 1.66517 0.00000 0.00000 1.66517 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33866E+00 :EFG002: EFG = -0.47275 *10**21 V / m**2 V20 TOT/SRF= -0.40942 -0.05007 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23638 0.00000 0.00000 0.23638 0.00000 0.00000 0.00000 0.23638 0.00000 0.00000 0.23638 0.00000 0.00000 0.00000 -0.47275 0.00000 0.00000 -0.47275 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66613E+00 :EFG003: EFG = 1.22766 *10**21 V / m**2 V20 TOT/SRF= 1.06319 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61383 0.00000 0.00000 -0.61383 0.00000 0.00000 0.00000 -0.61383 0.00000 0.00000 -0.61383 0.00000 0.00000 0.00000 1.22766 0.00000 0.00000 1.22766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10413E+00 :EFG004: EFG = 1.11836 *10**21 V / m**2 V20 TOT/SRF= 0.96853 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55918 0.00000 0.00000 -0.55918 0.00000 0.00000 0.00000 -0.55918 0.00000 0.00000 -0.55918 0.00000 0.00000 0.00000 1.11836 0.00000 0.00000 1.11836 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.326 0.000 0.000 446.326 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.464 0.000 0.000 919.464 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693596E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693596E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818966E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818966E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748570E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748570E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125454E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125454E-02 :DEN : DENSITY INTEGRALS = -15949.669822 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22500 -0.39635 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61768 0.22500 -0.84268 v5,v5c,v5x -1.21079 -0.39635 -0.81445 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35862 1.00385 -0.64522 v5,v5c,v5x 0.35862 1.00385 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184369 -3.3184369 -3.3133319 -3.3133319 -3.3048189 :EIG00006: -3.3036716 -1.6915805 -1.6741397 -0.7679796 -0.6603758 :EIG00011: -0.5032646 -0.5032646 -0.4785520 -0.4682391 -0.4682391 :EIG00016: -0.3798532 -0.2202314 -0.1124992 0.2689753 0.3085630 :EIG00021: 0.3145679 0.3305519 0.3305519 0.3435945 0.3435945 :EIG00026: 0.3573300 0.4010952 0.4065070 0.4065070 0.4520960 :EIG00031: 0.4520960 0.5171736 0.5505585 0.5809831 0.5852302 :EIG00036: 0.5852302 0.6053240 0.7367563 0.7876597 0.8007135 :EIG00041: 0.8007135 0.8123804 0.8752217 0.8800425 0.8892239 :EIG00046: 0.8892239 0.8987480 0.8987480 0.9005592 0.9022151 :EIG00051: 0.9105764 0.9105764 0.9147788 0.9193600 0.9239274 :EIG00056: 0.9239274 0.9549829 0.9734075 1.0000139 1.0323150 :EIG00061: 1.0556765 1.0892132 1.1239688 1.1239688 1.1247230 :EIG00066: 1.1299599 1.1299599 1.2248946 1.2980931 1.2980931 :EIG00071: 1.3101445 1.3895763 1.4508789 1.4508789 1.4803087 :EIG00076: 1.5034810 1.5182904 1.5730332 1.6779816 1.6779816 :EIG00081: 1.7020190 1.7509083 1.7509083 1.9063352 1.9476741 :EIG00086: 1.9476741 1.9626674 1.9910222 1.9910222 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383734 0.448812 2.00000000 :BAN00029: 29 0.401119 0.452647 2.00000000 :BAN00030: 30 0.424876 0.462953 2.00000000 :BAN00031: 31 0.452096 0.478146 2.00000000 :BAN00032: 32 0.464652 0.523088 2.00000000 :BAN00033: 33 0.491661 0.550558 2.00000000 :BAN00034: 34 0.493183 0.585669 1.99837801 :BAN00035: 35 0.521376 0.585669 1.99683806 :BAN00036: 36 0.530573 0.599358 1.77913524 :BAN00037: 37 0.550821 0.708111 0.12053012 :BAN00038: 38 0.552303 0.738343 0.10511856 :BAN00039: 39 0.627877 0.788767 0.00000000 :BAN00040: 40 0.628301 0.800714 0.00000000 :BAN00041: 41 0.791701 0.876775 0.00000000 :BAN00042: 42 0.812380 0.877979 0.00000000 :BAN00043: 43 0.856601 0.883985 0.00000000 Energy to separate low and high energystates: 0.16512 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08381 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65442 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867004 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1084 0.0246 2.0965 4.2800 0.0000 1.2490 1.2972 1.0856 2.4767 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3172 0.4107 6.0181 0.5063 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.650009 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906896 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0985 0.0102 0.5638 1.1243 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1472 0.0178 -0.3349 0.0014 -1.4308 0.0004 -1.9312 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4129 1.6703 0.4120 0.0971 0.5000 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.390648 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419030 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3116 0.3253 0.0162 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.300827 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446458 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3484 0.3605 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.099865 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.386147996 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1722210965 = 26.1120423484 sum_i Sigma_oo(i)*n(i)/2= 81.5314821462 *n/2= 81.4891909033 :EORB -0.634582912652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212599470 Ry :2S 001: 2S -59.140205714 Ry :2PP001: 2P* -50.842151582 Ry :2P 001: 2P -49.924750345 Ry :3S 001: 3S -5.805459872 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.927 0.000 0.000 -397.927 :1S 002: 1S -152.080523477 Ry :2S 002: 2S -11.709676011 Ry :2PP002: 2P* -8.115050260 Ry :2P 002: 2P -8.047734780 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507929327 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.816 0.000 0.000 -791.816 :1S 004: 1S -2844.632028165 Ry :2S 004: 2S -451.616218047 Ry :2PP004: 2P* -425.830520186 Ry :2P 004: 2P -395.465169509 Ry :3S 004: 3S -95.621123048 Ry :3PP004: 3P* -84.755160305 Ry :3P 004: 3P -78.836679110 Ry :3DD004: 3D* -59.814830266 Ry :3D 004: 3D -58.548672919 Ry :4S 004: 4S -18.327267667 Ry :4PP004: 4P* -14.330479175 Ry :4P 004: 4P -13.072742254 Ry :4DD004: 4D* -6.524402678 Ry :4D 004: 4D -6.306300060 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199862 0.000000 14883.120957 14889.320820 :RTO002: 2 12.228861 0.000000 2355.950797 2368.179658 :RTO003: 3 15.205358 0.000000 304.047037 319.252395 :RTO004: 4 321.399876 0.000000 350518.775554 350840.175430 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211899 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8654780 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059654 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190296 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436540 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7302031 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668327 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056408 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189088 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435161 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011783 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002889 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000982 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001049 :DIS : CHARGE DISTANCE ( 0.0011783 for atom 1 spin 1) 0.0004176 :BIG check (qbig,qrms,qtot) 0.393D-03 0.432D-03 0.418D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73758 DISTAN 0.0002625 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0003689 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 229 :INFO : Reduction 0.7475 Expected 0.0396 Next 0.0483 All 0.7359 :INFO : Bounds 0.416D-01 0.200D+00 0.207D+01 0.416D-01 :DIRM : MEMORY 8/8 RESCALE 3.772 RED 0.747 PRED 0.040 NEXT 0.048 :INFO : DMIXM and Projections 0.416D-01 0.483D-01 :DIRP : |BROYD|= 0.297D-03 |PRATT|= 0.155D-03 ANGLE= 155.8 DEGREES :DIRB : |BROYD|= 0.901D-03 |PRATT|= 0.662D-03 ANGLE= 133.5 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301759 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668483 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056362 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189105 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435171 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.546269 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.399 0.000 0.000 48.399 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.648 0.000 0.000 127.648 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.399 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.648 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.399000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.648000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE625:625. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51530E+00 :EFG001: EFG = 1.67323 *10**21 V / m**2 V20 TOT/SRF= 1.44906 -0.07374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83662 0.00000 0.00000 -0.83662 0.00000 0.00000 0.00000 -0.83662 0.00000 0.00000 -0.83662 0.00000 0.00000 0.00000 1.67323 0.00000 0.00000 1.67323 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33867E+00 :EFG002: EFG = -0.47303 *10**21 V / m**2 V20 TOT/SRF= -0.40966 -0.05006 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23652 0.00000 0.00000 0.23652 0.00000 0.00000 0.00000 0.23652 0.00000 0.00000 0.23652 0.00000 0.00000 0.00000 -0.47303 0.00000 0.00000 -0.47303 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66613E+00 :EFG003: EFG = 1.22803 *10**21 V / m**2 V20 TOT/SRF= 1.06350 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61401 0.00000 0.00000 -0.61401 0.00000 0.00000 0.00000 -0.61401 0.00000 0.00000 -0.61401 0.00000 0.00000 0.00000 1.22803 0.00000 0.00000 1.22803 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10412E+00 :EFG004: EFG = 1.11821 *10**21 V / m**2 V20 TOT/SRF= 0.96840 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55911 0.00000 0.00000 -0.55911 0.00000 0.00000 0.00000 -0.55911 0.00000 0.00000 -0.55911 0.00000 0.00000 0.00000 1.11821 0.00000 0.00000 1.11821 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.047 0.000 0.000 446.047 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.468 0.000 0.000 919.468 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694667E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694667E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819421E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819421E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748582E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748582E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125462E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125462E-02 :DEN : DENSITY INTEGRALS = -15949.670722 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22499 -0.39632 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61768 0.22499 -0.84268 v5,v5c,v5x -1.21076 -0.39632 -0.81444 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35862 1.00385 -0.64523 v5,v5c,v5x 0.35862 1.00385 -0.64523 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184002 -3.3184002 -3.3132952 -3.3132952 -3.3048131 :EIG00006: -3.3036658 -1.6915850 -1.6741442 -0.7679839 -0.6603800 :EIG00011: -0.5032692 -0.5032692 -0.4785565 -0.4682436 -0.4682436 :EIG00016: -0.3798564 -0.2202236 -0.1124930 0.2689796 0.3085670 :EIG00021: 0.3145631 0.3305489 0.3305489 0.3436053 0.3436053 :EIG00026: 0.3573377 0.4011284 0.4065168 0.4065168 0.4520931 :EIG00031: 0.4520931 0.5171807 0.5505952 0.5809872 0.5852456 :EIG00036: 0.5852456 0.6053623 0.7367561 0.7876585 0.8007213 :EIG00041: 0.8007213 0.8123761 0.8752437 0.8800382 0.8892198 :EIG00046: 0.8892198 0.8987440 0.8987440 0.9005549 0.9022113 :EIG00051: 0.9105725 0.9105725 0.9147800 0.9193557 0.9239237 :EIG00056: 0.9239237 0.9549783 0.9734061 1.0000102 1.0323120 :EIG00061: 1.0556717 1.0892154 1.1239706 1.1239706 1.1247190 :EIG00066: 1.1299597 1.1299597 1.2248939 1.2980925 1.2980925 :EIG00071: 1.3101426 1.3895778 1.4508808 1.4508808 1.4803202 :EIG00076: 1.5034849 1.5182913 1.5730298 1.6779855 1.6779855 :EIG00081: 1.7020257 1.7509073 1.7509073 1.9063355 1.9476737 :EIG00086: 1.9476737 1.9626674 1.9910238 1.9910238 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383735 0.448822 2.00000000 :BAN00029: 29 0.401152 0.452648 2.00000000 :BAN00030: 30 0.424876 0.462968 2.00000000 :BAN00031: 31 0.452093 0.478172 2.00000000 :BAN00032: 32 0.464667 0.523095 2.00000000 :BAN00033: 33 0.491671 0.550595 2.00000000 :BAN00034: 34 0.493203 0.585684 1.99836501 :BAN00035: 35 0.521399 0.585684 1.99680836 :BAN00036: 36 0.530588 0.599361 1.77924064 :BAN00037: 37 0.550840 0.708119 0.12049616 :BAN00038: 38 0.552321 0.738345 0.10508984 :BAN00039: 39 0.627904 0.788771 0.00000000 :BAN00040: 40 0.628328 0.800721 0.00000000 :BAN00041: 41 0.791708 0.876771 0.00000000 :BAN00042: 42 0.812376 0.877976 0.00000000 :BAN00043: 43 0.856598 0.883982 0.00000000 Energy to separate low and high energystates: 0.16514 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08382 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65443 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866859 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1083 0.0246 2.0965 4.2800 0.0000 1.2490 1.2971 1.0855 2.4766 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3172 0.4107 6.0179 0.5063 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.642579 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906935 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0985 0.0102 0.5638 1.1243 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1472 0.0178 -0.3350 0.0014 -1.4308 0.0004 -1.9313 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4129 1.6704 0.4120 0.0971 0.5000 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.391273 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419035 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3116 0.3253 0.0162 0.3698 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.300739 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446473 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3567 0.2883 0.3484 0.3605 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.099223 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.385581393 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1722210965 = 26.1120423484 sum_i Sigma_oo(i)*n(i)/2= 81.5314821462 *n/2= 81.4891909033 :EORB -0.634582912652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212573922 Ry :2S 001: 2S -59.140176627 Ry :2PP001: 2P* -50.842122844 Ry :2P 001: 2P -49.924721577 Ry :3S 001: 3S -5.805432876 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.681 0.000 0.000 -397.681 :1S 002: 1S -152.080521724 Ry :2S 002: 2S -11.709674343 Ry :2PP002: 2P* -8.115048552 Ry :2P 002: 2P -8.047733072 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507931808 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.825 0.000 0.000 -791.825 :1S 004: 1S -2844.632031636 Ry :2S 004: 2S -451.616221675 Ry :2PP004: 2P* -425.830523793 Ry :2P 004: 2P -395.465173123 Ry :3S 004: 3S -95.621126702 Ry :3PP004: 3P* -84.755163957 Ry :3P 004: 3P -78.836682764 Ry :3DD004: 3D* -59.814833926 Ry :3D 004: 3D -58.548676579 Ry :4S 004: 4S -18.327271392 Ry :4PP004: 4P* -14.330482912 Ry :4P 004: 4P -13.072746005 Ry :4DD004: 4D* -6.524406478 Ry :4D 004: 4D -6.306303866 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199840 0.000000 14883.120973 14889.320813 :RTO002: 2 12.228884 0.000000 2355.950792 2368.179675 :RTO003: 3 15.205354 0.000000 304.047036 319.252390 :RTO004: 4 321.399951 0.000000 350518.775720 350840.175671 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7213612 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8653334 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060042 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190346 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436692 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301759 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668483 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056362 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189105 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435171 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013165 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003285 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000999 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001162 :DIS : CHARGE DISTANCE ( 0.0013165 for atom 1 spin 1) 0.0004653 :BIG check (qbig,qrms,qtot) 0.439D-03 0.483D-03 0.465D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73756 DISTAN 0.0002894 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0004124 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 230 :INFO : Reduction 1.1103 Expected 0.0483 Next 0.0890 All 1.1170 :INFO : Bounds 0.373D-01 0.200D+00 0.112D+01 0.373D-01 :DIRM : MEMORY 8/8 RESCALE 3.931 RED 1.110 PRED 0.048 NEXT 0.089 :INFO : DMIXM and Projections 0.373D-01 0.890D-01 :DIRP : |BROYD|= 0.279D-02 |PRATT|= 0.159D-03 ANGLE= 21.1 DEGREES :DIRB : |BROYD|= 0.841D-02 |PRATT|= 0.664D-03 ANGLE= 45.0 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7304080 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667079 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056732 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189089 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435060 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.546246 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.366 0.000 0.000 48.366 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.643 0.000 0.000 127.643 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.366 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.643 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.366000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.643000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE626:626. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51519E+00 :EFG001: EFG = 1.59698 *10**21 V / m**2 V20 TOT/SRF= 1.38302 -0.07420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79849 0.00000 0.00000 -0.79849 0.00000 0.00000 0.00000 -0.79849 0.00000 0.00000 -0.79849 0.00000 0.00000 0.00000 1.59698 0.00000 0.00000 1.59698 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.47237 *10**21 V / m**2 V20 TOT/SRF= -0.40909 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23619 0.00000 0.00000 0.23619 0.00000 0.00000 0.00000 0.23619 0.00000 0.00000 0.23619 0.00000 0.00000 0.00000 -0.47237 0.00000 0.00000 -0.47237 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66618E+00 :EFG003: EFG = 1.22499 *10**21 V / m**2 V20 TOT/SRF= 1.06087 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61249 0.00000 0.00000 -0.61249 0.00000 0.00000 0.00000 -0.61249 0.00000 0.00000 -0.61249 0.00000 0.00000 0.00000 1.22499 0.00000 0.00000 1.22499 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10417E+00 :EFG004: EFG = 1.11696 *10**21 V / m**2 V20 TOT/SRF= 0.96732 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55848 0.00000 0.00000 -0.55848 0.00000 0.00000 0.00000 -0.55848 0.00000 0.00000 -0.55848 0.00000 0.00000 0.00000 1.11696 0.00000 0.00000 1.11696 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.483 0.000 0.000 448.483 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.568 0.000 0.000 919.568 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684658E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684658E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814288E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814288E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748472E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748472E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125478E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125478E-02 :DEN : DENSITY INTEGRALS = -15949.661291 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22504 -0.39659 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61764 0.22504 -0.84268 v5,v5c,v5x -1.21107 -0.39659 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35861 1.00382 -0.64521 v5,v5c,v5x 0.35861 1.00382 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187513 -3.3187513 -3.3136469 -3.3136469 -3.3048743 :EIG00006: -3.3037270 -1.6915460 -1.6741056 -0.7679358 -0.6603288 :EIG00011: -0.5032287 -0.5032287 -0.4785172 -0.4682038 -0.4682038 :EIG00016: -0.3798257 -0.2202977 -0.1125535 0.2689419 0.3085264 :EIG00021: 0.3146162 0.3305847 0.3305847 0.3435017 0.3435017 :EIG00026: 0.3572671 0.4008141 0.4064231 0.4064231 0.4521301 :EIG00031: 0.4521301 0.5171088 0.5502447 0.5809437 0.5850975 :EIG00036: 0.5850975 0.6049977 0.7367568 0.7876657 0.8006430 :EIG00041: 0.8006430 0.8124127 0.8750332 0.8800752 0.8892534 :EIG00046: 0.8892534 0.8987779 0.8987779 0.9005904 0.9022427 :EIG00051: 0.9106046 0.9106046 0.9147666 0.9193928 0.9239541 :EIG00056: 0.9239541 0.9550188 0.9734152 1.0000424 1.0323380 :EIG00061: 1.0557131 1.0891940 1.1239524 1.1239524 1.1247558 :EIG00066: 1.1299605 1.1299605 1.2249003 1.2980966 1.2980966 :EIG00071: 1.3101616 1.3895616 1.4508619 1.4508619 1.4802088 :EIG00076: 1.5034452 1.5182799 1.5730589 1.6779477 1.6779477 :EIG00081: 1.7019621 1.7509175 1.7509175 1.9063302 1.9476754 :EIG00086: 1.9476754 1.9626653 1.9910068 1.9910068 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383723 0.448723 2.00000000 :BAN00029: 29 0.400838 0.452646 2.00000000 :BAN00030: 30 0.424882 0.462829 2.00000000 :BAN00031: 31 0.452130 0.477926 2.00000000 :BAN00032: 32 0.464524 0.523020 2.00000000 :BAN00033: 33 0.491577 0.550245 2.00000000 :BAN00034: 34 0.493009 0.585539 1.99848386 :BAN00035: 35 0.521178 0.585539 1.99707949 :BAN00036: 36 0.530447 0.599328 1.77826274 :BAN00037: 37 0.550656 0.708036 0.12081548 :BAN00038: 38 0.552143 0.738324 0.10535844 :BAN00039: 39 0.627646 0.788722 0.00000000 :BAN00040: 40 0.628071 0.800643 0.00000000 :BAN00041: 41 0.791637 0.876806 0.00000000 :BAN00042: 42 0.812413 0.878003 0.00000000 :BAN00043: 43 0.856620 0.884005 0.00000000 Energy to separate low and high energystates: 0.16502 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08374 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65432 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868234 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1096 0.0246 2.0965 4.2800 0.0000 1.2484 1.2978 1.0864 2.4770 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4007 0.3172 0.4106 6.0192 0.5061 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.712301 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906572 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6878 0.0984 0.0102 0.5636 1.1242 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4129 1.6700 0.4120 0.0970 0.4999 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.385348 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418946 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3115 0.3253 0.0161 0.3697 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.301593 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446348 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3567 0.2882 0.3483 0.3605 0.3462 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.105095 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.390969770 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1722210965 = 26.1120423484 sum_i Sigma_oo(i)*n(i)/2= 81.5314821462 *n/2= 81.4891909033 :EORB -0.634582912652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212839497 Ry :2S 001: 2S -59.140470837 Ry :2PP001: 2P* -50.842414454 Ry :2P 001: 2P -49.925013407 Ry :3S 001: 3S -5.805693940 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.812 0.000 0.000 -399.812 :1S 002: 1S -152.080551533 Ry :2S 002: 2S -11.709698067 Ry :2PP002: 2P* -8.115073068 Ry :2P 002: 2P -8.047757573 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507879327 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.874 0.000 0.000 -791.874 :1S 004: 1S -2844.631998917 Ry :2S 004: 2S -451.616189475 Ry :2PP004: 2P* -425.830491388 Ry :2P 004: 2P -395.465140787 Ry :3S 004: 3S -95.621097011 Ry :3PP004: 3P* -84.755134158 Ry :3P 004: 3P -78.836653059 Ry :3DD004: 3D* -59.814803864 Ry :3D 004: 3D -58.548646557 Ry :4S 004: 4S -18.327241570 Ry :4PP004: 4P* -14.330452912 Ry :4P 004: 4P -13.072715820 Ry :4DD004: 4D* -6.524375701 Ry :4D 004: 4D -6.306273011 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200002 0.000000 14883.121516 14889.321518 :RTO002: 2 12.228696 0.000000 2355.950811 2368.179507 :RTO003: 3 15.205320 0.000000 304.047031 319.252351 :RTO004: 4 321.399488 0.000000 350518.774718 350840.174206 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197680 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667079 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056410 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189456 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435436 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7304080 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667079 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056732 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189089 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435060 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000604 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000438 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000312 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000297 :DIS : CHARGE DISTANCE ( 0.0000604 for atom 1 spin 1) 0.0000413 :BIG check (qbig,qrms,qtot) 0.201D-04 0.305D-04 0.413D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73748 DISTAN 0.0000574 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0000301 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 231 :INFO : Reduction 0.1493 Expected 0.0890 Next 0.9800 All 0.0836 :INFO : Bounds 0.746D-01 0.200D+00 0.102D+00 0.746D-01 :DIRM : MEMORY 8/8 RESCALE 3.620 RED 0.149 PRED 0.089 NEXT 0.980 :INFO : DMIXM and Projections 0.746D-01 0.980D+00 :DIRP : |BROYD|= 0.547D-04 |PRATT|= 0.582D-04 ANGLE= 22.1 DEGREES :DIRB : |BROYD|= 0.117D-03 |PRATT|= 0.110D-03 ANGLE= 31.2 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303995 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667103 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056690 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189107 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435102 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.546465 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.671 0.000 0.000 48.671 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.694 0.000 0.000 127.694 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.671 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.694 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.671000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.694000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE627:627. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51518E+00 :EFG001: EFG = 1.59726 *10**21 V / m**2 V20 TOT/SRF= 1.38327 -0.07421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79863 0.00000 0.00000 -0.79863 0.00000 0.00000 0.00000 -0.79863 0.00000 0.00000 -0.79863 0.00000 0.00000 0.00000 1.59726 0.00000 0.00000 1.59726 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.47269 *10**21 V / m**2 V20 TOT/SRF= -0.40936 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23634 0.00000 0.00000 0.23634 0.00000 0.00000 0.00000 0.23634 0.00000 0.00000 0.23634 0.00000 0.00000 0.00000 -0.47269 0.00000 0.00000 -0.47269 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66619E+00 :EFG003: EFG = 1.22499 *10**21 V / m**2 V20 TOT/SRF= 1.06087 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61249 0.00000 0.00000 -0.61249 0.00000 0.00000 0.00000 -0.61249 0.00000 0.00000 -0.61249 0.00000 0.00000 0.00000 1.22499 0.00000 0.00000 1.22499 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.11645 *10**21 V / m**2 V20 TOT/SRF= 0.96687 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55822 0.00000 0.00000 -0.55822 0.00000 0.00000 0.00000 -0.55822 0.00000 0.00000 -0.55822 0.00000 0.00000 0.00000 1.11645 0.00000 0.00000 1.11645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.636 0.000 0.000 448.636 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.265 0.000 0.000 919.265 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684566E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684566E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814157E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814157E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748473E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748473E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125485E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125485E-02 :DEN : DENSITY INTEGRALS = -15949.662233 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22505 -0.39660 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61762 0.22505 -0.84268 v5,v5c,v5x -1.21108 -0.39660 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35861 1.00382 -0.64521 v5,v5c,v5x 0.35861 1.00382 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187592 -3.3187592 -3.3136549 -3.3136549 -3.3048820 :EIG00006: -3.3037346 -1.6915374 -1.6740972 -0.7679253 -0.6603164 :EIG00011: -0.5032199 -0.5032199 -0.4785104 -0.4681954 -0.4681954 :EIG00016: -0.3798191 -0.2203068 -0.1125625 0.2689437 0.3085203 :EIG00021: 0.3146272 0.3305937 0.3305937 0.3434935 0.3434935 :EIG00026: 0.3572672 0.4008039 0.4064149 0.4064149 0.4521409 :EIG00031: 0.4521409 0.5171013 0.5502355 0.5809389 0.5850890 :EIG00036: 0.5850890 0.6049890 0.7367569 0.7876665 0.8006372 :EIG00041: 0.8006372 0.8124168 0.8750250 0.8800860 0.8892634 :EIG00046: 0.8892634 0.8987861 0.8987861 0.9005993 0.9022496 :EIG00051: 0.9106136 0.9106136 0.9147644 0.9194021 0.9239642 :EIG00056: 0.9239642 0.9550259 0.9734212 1.0000485 1.0323423 :EIG00061: 1.0557209 1.0891939 1.1239520 1.1239520 1.1247593 :EIG00066: 1.1299627 1.1299627 1.2249016 1.2980981 1.2980981 :EIG00071: 1.3101645 1.3895599 1.4508609 1.4508609 1.4802012 :EIG00076: 1.5034381 1.5182763 1.5730623 1.6779455 1.6779455 :EIG00081: 1.7019549 1.7509212 1.7509212 1.9063294 1.9476758 :EIG00086: 1.9476758 1.9626641 1.9910043 1.9910043 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383729 0.448717 2.00000000 :BAN00029: 29 0.400828 0.452652 2.00000000 :BAN00030: 30 0.424889 0.462822 2.00000000 :BAN00031: 31 0.452141 0.477918 2.00000000 :BAN00032: 32 0.464516 0.523012 2.00000000 :BAN00033: 33 0.491572 0.550236 2.00000000 :BAN00034: 34 0.493001 0.585530 1.99848839 :BAN00035: 35 0.521169 0.585530 1.99709055 :BAN00036: 36 0.530440 0.599324 1.77824287 :BAN00037: 37 0.550650 0.708032 0.12081858 :BAN00038: 38 0.552136 0.738324 0.10535960 :BAN00039: 39 0.627637 0.788719 0.00000000 :BAN00040: 40 0.628062 0.800637 0.00000000 :BAN00041: 41 0.791633 0.876816 0.00000000 :BAN00042: 42 0.812417 0.878011 0.00000000 :BAN00043: 43 0.856625 0.884012 0.00000000 Energy to separate low and high energystates: 0.16501 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08374 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65431 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868728 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1101 0.0246 2.0966 4.2799 0.0000 1.2495 1.2958 1.0868 2.4781 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3172 0.4107 6.0197 0.5062 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.622421 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906704 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4130 1.6702 0.4120 0.0969 0.4999 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.377558 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418906 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3115 0.3253 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303447 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446267 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2882 0.3484 0.3604 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.115788 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.389595763 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1684050289 = 26.1117018794 sum_i Sigma_oo(i)*n(i)/2= 81.5293515676 *n/2= 81.5062943568 :EORB -0.637658025798 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212839591 Ry :2S 001: 2S -59.140472915 Ry :2PP001: 2P* -50.842416190 Ry :2P 001: 2P -49.925015175 Ry :3S 001: 3S -5.805701456 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.932 0.000 0.000 -399.932 :1S 002: 1S -152.080561255 Ry :2S 002: 2S -11.709708270 Ry :2PP002: 2P* -8.115083235 Ry :2P 002: 2P -8.047767742 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507865442 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.624 0.000 0.000 -791.624 :1S 004: 1S -2844.631983860 Ry :2S 004: 2S -451.616175092 Ry :2PP004: 2P* -425.830476862 Ry :2P 004: 2P -395.465126312 Ry :3S 004: 3S -95.621083883 Ry :3PP004: 3P* -84.755120966 Ry :3P 004: 3P -78.836639937 Ry :3DD004: 3D* -59.814790564 Ry :3D 004: 3D -58.548633281 Ry :4S 004: 4S -18.327230212 Ry :4PP004: 4P* -14.330441630 Ry :4P 004: 4P -13.072704646 Ry :4DD004: 4D* -6.524364746 Ry :4D 004: 4D -6.306262093 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199648 0.000000 14883.121422 14889.321071 :RTO002: 2 12.228756 0.000000 2355.950801 2368.179557 :RTO003: 3 15.205291 0.000000 304.047030 319.252320 :RTO004: 4 321.398293 0.000000 350518.774559 350840.172852 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7187542 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8672023 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057736 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189060 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434626 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303995 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667103 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056690 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189107 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435102 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007582 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001063 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000056 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000415 :DIS : CHARGE DISTANCE ( 0.0007582 for atom 1 spin 1) 0.0002279 :BIG check (qbig,qrms,qtot) 0.253D-03 0.271D-03 0.228D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73747 DISTAN 0.0001345 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002532 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 232 :INFO : Reduction 6.1842 Expected 0.9800 Next 0.1248 All 7.2334 :INFO : Bounds 0.373D-01 0.200D+00 0.802D+00 0.373D-01 :DIRM : MEMORY 8/8 RESCALE 3.693 RED 6.184 PRED 0.980 NEXT 0.125 :INFO : DMIXM and Projections 0.373D-01 0.125D+00 :DIRP : |BROYD|= 0.228D-04 |PRATT|= 0.695D-04 ANGLE= 117.5 DEGREES :DIRB : |BROYD|= 0.700D-04 |PRATT|= 0.402D-03 ANGLE= 141.9 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7304090 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667084 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056685 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189087 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435099 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548148 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.704 0.000 0.000 48.704 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.641 0.000 0.000 127.641 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.704 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.641 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.704000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.641000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE628:628. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51518E+00 :EFG001: EFG = 1.59747 *10**21 V / m**2 V20 TOT/SRF= 1.38345 -0.07420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79874 0.00000 0.00000 -0.79874 0.00000 0.00000 0.00000 -0.79874 0.00000 0.00000 -0.79874 0.00000 0.00000 0.00000 1.59747 0.00000 0.00000 1.59747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.47255 *10**21 V / m**2 V20 TOT/SRF= -0.40924 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23628 0.00000 0.00000 0.23628 0.00000 0.00000 0.00000 0.23628 0.00000 0.00000 0.23628 0.00000 0.00000 0.00000 -0.47255 0.00000 0.00000 -0.47255 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66619E+00 :EFG003: EFG = 1.22495 *10**21 V / m**2 V20 TOT/SRF= 1.06084 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61248 0.00000 0.00000 -0.61248 0.00000 0.00000 0.00000 -0.61248 0.00000 0.00000 -0.61248 0.00000 0.00000 0.00000 1.22495 0.00000 0.00000 1.22495 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.11661 *10**21 V / m**2 V20 TOT/SRF= 0.96702 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55831 0.00000 0.00000 -0.55831 0.00000 0.00000 0.00000 -0.55831 0.00000 0.00000 -0.55831 0.00000 0.00000 0.00000 1.11661 0.00000 0.00000 1.11661 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.601 0.000 0.000 448.601 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.347 0.000 0.000 919.347 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684558E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684558E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814227E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814227E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748470E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748470E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125477E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125477E-02 :DEN : DENSITY INTEGRALS = -15949.661830 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22505 -0.39660 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61763 0.22505 -0.84268 v5,v5c,v5x -1.21108 -0.39660 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35861 1.00382 -0.64521 v5,v5c,v5x 0.35861 1.00382 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187596 -3.3187596 -3.3136552 -3.3136552 -3.3048835 :EIG00006: -3.3037362 -1.6915389 -1.6740986 -0.7679286 -0.6603207 :EIG00011: -0.5032216 -0.5032216 -0.4785115 -0.4681970 -0.4681970 :EIG00016: -0.3798207 -0.2203047 -0.1125607 0.2689427 0.3085211 :EIG00021: 0.3146237 0.3305907 0.3305907 0.3434942 0.3434942 :EIG00026: 0.3572665 0.4008050 0.4064161 0.4064161 0.4521371 :EIG00031: 0.4521371 0.5171010 0.5502361 0.5809384 0.5850893 :EIG00036: 0.5850893 0.6049892 0.7367566 0.7876660 0.8006373 :EIG00041: 0.8006373 0.8124161 0.8750261 0.8800840 0.8892616 :EIG00046: 0.8892616 0.8987848 0.8987848 0.9005979 0.9022484 :EIG00051: 0.9106121 0.9106121 0.9147651 0.9194003 0.9239623 :EIG00056: 0.9239623 0.9550245 0.9734201 1.0000472 1.0323414 :EIG00061: 1.0557194 1.0891937 1.1239521 1.1239521 1.1247582 :EIG00066: 1.1299623 1.1299623 1.2249010 1.2980975 1.2980975 :EIG00071: 1.3101635 1.3895604 1.4508612 1.4508612 1.4802026 :EIG00076: 1.5034398 1.5182770 1.5730616 1.6779459 1.6779459 :EIG00081: 1.7019566 1.7509200 1.7509200 1.9063295 1.9476755 :EIG00086: 1.9476755 1.9626644 1.9910049 1.9910049 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383726 0.448718 2.00000000 :BAN00029: 29 0.400829 0.452650 2.00000000 :BAN00030: 30 0.424886 0.462822 2.00000000 :BAN00031: 31 0.452137 0.477918 2.00000000 :BAN00032: 32 0.464517 0.523012 2.00000000 :BAN00033: 33 0.491572 0.550236 2.00000000 :BAN00034: 34 0.493001 0.585531 1.99848761 :BAN00035: 35 0.521169 0.585531 1.99708861 :BAN00036: 36 0.530440 0.599323 1.77825143 :BAN00037: 37 0.550650 0.708032 0.12081562 :BAN00038: 38 0.552137 0.738324 0.10535672 :BAN00039: 39 0.627637 0.788719 0.00000000 :BAN00040: 40 0.628062 0.800637 0.00000000 :BAN00041: 41 0.791633 0.876814 0.00000000 :BAN00042: 42 0.812416 0.878010 0.00000000 :BAN00043: 43 0.856624 0.884011 0.00000000 Energy to separate low and high energystates: 0.16501 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08374 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65431 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868736 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1102 0.0246 2.0966 4.2799 0.0000 1.2495 1.2958 1.0868 2.4781 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3172 0.4107 6.0197 0.5062 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.622104 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906700 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4130 1.6702 0.4120 0.0969 0.4999 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.377579 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418914 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3115 0.3253 0.0161 0.3698 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303428 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446265 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2882 0.3484 0.3604 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.115750 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.389662406 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1684050289 = 26.1117018794 sum_i Sigma_oo(i)*n(i)/2= 81.5293515676 *n/2= 81.5062943568 :EORB -0.637658025798 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212844276 Ry :2S 001: 2S -59.140477004 Ry :2PP001: 2P* -50.842420411 Ry :2P 001: 2P -49.925019383 Ry :3S 001: 3S -5.805702454 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.908 0.000 0.000 -399.908 :1S 002: 1S -152.080560757 Ry :2S 002: 2S -11.709707096 Ry :2PP002: 2P* -8.115082117 Ry :2P 002: 2P -8.047766621 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507872294 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.692 0.000 0.000 -791.692 :1S 004: 1S -2844.631987615 Ry :2S 004: 2S -451.616178483 Ry :2PP004: 2P* -425.830480332 Ry :2P 004: 2P -395.465129754 Ry :3S 004: 3S -95.621086613 Ry :3PP004: 3P* -84.755123728 Ry :3P 004: 3P -78.836642666 Ry :3DD004: 3D* -59.814793382 Ry :3D 004: 3D -58.548636087 Ry :4S 004: 4S -18.327232271 Ry :4PP004: 4P* -14.330443669 Ry :4P 004: 4P -13.072706654 Ry :4DD004: 4D* -6.524366699 Ry :4D 004: 4D -6.306264036 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199640 0.000000 14883.121487 14889.321128 :RTO002: 2 12.228751 0.000000 2355.950810 2368.179560 :RTO003: 3 15.205302 0.000000 304.047032 319.252334 :RTO004: 4 321.398285 0.000000 350518.774671 350840.172956 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7187344 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8672105 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057692 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189139 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434609 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7304090 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667084 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056685 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189087 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435099 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007750 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001044 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000111 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000434 :DIS : CHARGE DISTANCE ( 0.0007750 for atom 1 spin 1) 0.0002335 :BIG check (qbig,qrms,qtot) 0.258D-03 0.277D-03 0.233D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73749 DISTAN 0.0001354 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002571 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 233 :INFO : Reduction 1.0110 Expected 0.1248 Next 0.1050 All 1.0152 :INFO : Bounds 0.367D-01 0.200D+00 0.952D+00 0.367D-01 :DIRM : MEMORY 8/8 RESCALE 3.756 RED 1.011 PRED 0.125 NEXT 0.105 :INFO : DMIXM and Projections 0.367D-01 0.105D+00 :DIRP : |BROYD|= 0.181D-03 |PRATT|= 0.701D-04 ANGLE= 54.4 DEGREES :DIRB : |BROYD|= 0.478D-03 |PRATT|= 0.402D-03 ANGLE= 42.7 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303605 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667186 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056727 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189192 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435093 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548150 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.693 0.000 0.000 48.693 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.655 0.000 0.000 127.655 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.693 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.655 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.693000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.655000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE629:629. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51517E+00 :EFG001: EFG = 1.59339 *10**21 V / m**2 V20 TOT/SRF= 1.37992 -0.07424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79670 0.00000 0.00000 -0.79670 0.00000 0.00000 0.00000 -0.79670 0.00000 0.00000 -0.79670 0.00000 0.00000 0.00000 1.59339 0.00000 0.00000 1.59339 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.47360 *10**21 V / m**2 V20 TOT/SRF= -0.41015 -0.05021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23680 0.00000 0.00000 0.23680 0.00000 0.00000 0.00000 0.23680 0.00000 0.00000 0.23680 0.00000 0.00000 0.00000 -0.47360 0.00000 0.00000 -0.47360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22512 *10**21 V / m**2 V20 TOT/SRF= 1.06098 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61256 0.00000 0.00000 -0.61256 0.00000 0.00000 0.00000 -0.61256 0.00000 0.00000 -0.61256 0.00000 0.00000 0.00000 1.22512 0.00000 0.00000 1.22512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.11518 *10**21 V / m**2 V20 TOT/SRF= 0.96577 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55759 0.00000 0.00000 -0.55759 0.00000 0.00000 0.00000 -0.55759 0.00000 0.00000 -0.55759 0.00000 0.00000 0.00000 1.11518 0.00000 0.00000 1.11518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.767 0.000 0.000 448.767 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.136 0.000 0.000 919.136 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684259E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684259E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813487E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813487E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748480E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748480E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125535E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125535E-02 :DEN : DENSITY INTEGRALS = -15949.663277 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22506 -0.39662 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22506 -0.84268 v5,v5c,v5x -1.21109 -0.39662 -0.81447 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00381 -0.64521 v5,v5c,v5x 0.35860 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187607 -3.3187607 -3.3136563 -3.3136563 -3.3048679 :EIG00006: -3.3037205 -1.6915351 -1.6740952 -0.7679154 -0.6603024 :EIG00011: -0.5032168 -0.5032168 -0.4785090 -0.4681929 -0.4681929 :EIG00016: -0.3798153 -0.2203130 -0.1125678 0.2689463 0.3085200 :EIG00021: 0.3146381 0.3306027 0.3306027 0.3434931 0.3434931 :EIG00026: 0.3572686 0.4007971 0.4064122 0.4064122 0.4521530 :EIG00031: 0.4521530 0.5171078 0.5502300 0.5809446 0.5850907 :EIG00036: 0.5850907 0.6049846 0.7367579 0.7876685 0.8006388 :EIG00041: 0.8006388 0.8124182 0.8750192 0.8800892 0.8892659 :EIG00046: 0.8892659 0.8987876 0.8987876 0.9006010 0.9022510 :EIG00051: 0.9106152 0.9106152 0.9147620 0.9194049 0.9239668 :EIG00056: 0.9239668 0.9550287 0.9734229 1.0000513 1.0323446 :EIG00061: 1.0557240 1.0891944 1.1239510 1.1239510 1.1247634 :EIG00066: 1.1299630 1.1299630 1.2249036 1.2980996 1.2980996 :EIG00071: 1.3101681 1.3895576 1.4508594 1.4508594 1.4801965 :EIG00076: 1.5034330 1.5182751 1.5730634 1.6779441 1.6779441 :EIG00081: 1.7019493 1.7509246 1.7509246 1.9063290 1.9476768 :EIG00086: 1.9476768 1.9626630 1.9910020 1.9910020 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383736 0.448716 2.00000000 :BAN00029: 29 0.400821 0.452660 2.00000000 :BAN00030: 30 0.424898 0.462824 2.00000000 :BAN00031: 31 0.452153 0.477915 2.00000000 :BAN00032: 32 0.464518 0.523019 2.00000000 :BAN00033: 33 0.491575 0.550230 2.00000000 :BAN00034: 34 0.493002 0.585532 1.99849198 :BAN00035: 35 0.521169 0.585532 1.99709903 :BAN00036: 36 0.530443 0.599329 1.77818178 :BAN00037: 37 0.550646 0.708033 0.12084315 :BAN00038: 38 0.552134 0.738324 0.10538405 :BAN00039: 39 0.627636 0.788721 0.00000000 :BAN00040: 40 0.628062 0.800639 0.00000000 :BAN00041: 41 0.791634 0.876819 0.00000000 :BAN00042: 42 0.812418 0.878014 0.00000000 :BAN00043: 43 0.856627 0.884014 0.00000000 Energy to separate low and high energystates: 0.16500 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08374 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65432 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868691 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1101 0.0247 2.0966 4.2800 0.0000 1.2494 1.2958 1.0868 2.4781 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3172 0.4107 6.0197 0.5062 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.626704 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906717 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4130 1.6702 0.4120 0.0969 0.4999 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.377342 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418876 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3115 0.3253 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.303522 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446280 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3484 0.3604 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.116022 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.389380012 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1684050289 = 26.1117018794 sum_i Sigma_oo(i)*n(i)/2= 81.5293515676 *n/2= 81.5062943568 :EORB -0.637658025798 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212821973 Ry :2S 001: 2S -59.140458064 Ry :2PP001: 2P* -50.842400787 Ry :2P 001: 2P -49.924999824 Ry :3S 001: 3S -5.805697055 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.024 0.000 0.000 -400.024 :1S 002: 1S -152.080560797 Ry :2S 002: 2S -11.709709771 Ry :2PP002: 2P* -8.115084583 Ry :2P 002: 2P -8.047769100 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507840619 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.521 0.000 0.000 -791.521 :1S 004: 1S -2844.631974838 Ry :2S 004: 2S -451.616167672 Ry :2PP004: 2P* -425.830469098 Ry :2P 004: 2P -395.465118670 Ry :3S 004: 3S -95.621079193 Ry :3PP004: 3P* -84.755116144 Ry :3P 004: 3P -78.836635241 Ry :3DD004: 3D* -59.814785523 Ry :3D 004: 3D -58.548628286 Ry :4S 004: 4S -18.327227500 Ry :4PP004: 4P* -14.330438944 Ry :4P 004: 4P -13.072702018 Ry :4DD004: 4D* -6.524362196 Ry :4D 004: 4D -6.306259560 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199655 0.000000 14883.121297 14889.320952 :RTO002: 2 12.228760 0.000000 2355.950754 2368.179514 :RTO003: 3 15.205243 0.000000 304.047019 319.252262 :RTO004: 4 321.398425 0.000000 350518.774362 350840.172786 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7188364 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671647 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057868 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188761 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434758 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303605 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667186 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056727 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189192 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435093 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006989 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001103 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000383 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000298 :DIS : CHARGE DISTANCE ( 0.0006989 for atom 1 spin 1) 0.0002193 :BIG check (qbig,qrms,qtot) 0.233D-03 0.251D-03 0.219D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73737 DISTAN 0.0001273 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002354 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 234 :INFO : Reduction 0.9279 Expected 0.1050 Next 0.1154 All 0.9162 :INFO : Bounds 0.401D-01 0.200D+00 0.866D+00 0.401D-01 :DIRM : MEMORY 8/8 RESCALE 3.803 RED 0.928 PRED 0.105 NEXT 0.115 :INFO : DMIXM and Projections 0.401D-01 0.115D+00 :DIRP : |BROYD|= 0.707D-05 |PRATT|= 0.728D-04 ANGLE= 99.1 DEGREES :DIRB : |BROYD|= 0.181D-04 |PRATT|= 0.402D-03 ANGLE= 121.3 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303621 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667177 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056733 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189188 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435091 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548138 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.743 0.000 0.000 48.743 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.615 0.000 0.000 127.615 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.743 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.615 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.743000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.615000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE630:630. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51517E+00 :EFG001: EFG = 1.59336 *10**21 V / m**2 V20 TOT/SRF= 1.37989 -0.07424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79668 0.00000 0.00000 -0.79668 0.00000 0.00000 0.00000 -0.79668 0.00000 0.00000 -0.79668 0.00000 0.00000 0.00000 1.59336 0.00000 0.00000 1.59336 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.47355 *10**21 V / m**2 V20 TOT/SRF= -0.41011 -0.05021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23678 0.00000 0.00000 0.23678 0.00000 0.00000 0.00000 0.23678 0.00000 0.00000 0.23678 0.00000 0.00000 0.00000 -0.47355 0.00000 0.00000 -0.47355 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66619E+00 :EFG003: EFG = 1.22511 *10**21 V / m**2 V20 TOT/SRF= 1.06098 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61256 0.00000 0.00000 -0.61256 0.00000 0.00000 0.00000 -0.61256 0.00000 0.00000 -0.61256 0.00000 0.00000 0.00000 1.22511 0.00000 0.00000 1.22511 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.11526 *10**21 V / m**2 V20 TOT/SRF= 0.96584 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55763 0.00000 0.00000 -0.55763 0.00000 0.00000 0.00000 -0.55763 0.00000 0.00000 -0.55763 0.00000 0.00000 0.00000 1.11526 0.00000 0.00000 1.11526 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.755 0.000 0.000 448.755 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.160 0.000 0.000 919.160 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684254E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684254E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813503E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813503E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748479E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748479E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125533E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125533E-02 :DEN : DENSITY INTEGRALS = -15949.663176 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22506 -0.39662 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22506 -0.84268 v5,v5c,v5x -1.21109 -0.39662 -0.81447 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00381 -0.64521 v5,v5c,v5x 0.35860 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187607 -3.3187607 -3.3136562 -3.3136562 -3.3048678 :EIG00006: -3.3037205 -1.6915358 -1.6740959 -0.7679164 -0.6603037 :EIG00011: -0.5032176 -0.5032176 -0.4785095 -0.4681935 -0.4681935 :EIG00016: -0.3798159 -0.2203122 -0.1125669 0.2689461 0.3085205 :EIG00021: 0.3146370 0.3306018 0.3306018 0.3434936 0.3434936 :EIG00026: 0.3572685 0.4007976 0.4064128 0.4064128 0.4521519 :EIG00031: 0.4521519 0.5171080 0.5502303 0.5809447 0.5850911 :EIG00036: 0.5850911 0.6049848 0.7367579 0.7876684 0.8006391 :EIG00041: 0.8006391 0.8124179 0.8750197 0.8800883 0.8892651 :EIG00046: 0.8892651 0.8987870 0.8987870 0.9006003 0.9022505 :EIG00051: 0.9106145 0.9106145 0.9147622 0.9194042 0.9239660 :EIG00056: 0.9239660 0.9550281 0.9734225 1.0000508 1.0323443 :EIG00061: 1.0557233 1.0891943 1.1239510 1.1239510 1.1247631 :EIG00066: 1.1299628 1.1299628 1.2249035 1.2980995 1.2980995 :EIG00071: 1.3101678 1.3895578 1.4508595 1.4508595 1.4801971 :EIG00076: 1.5034337 1.5182754 1.5730631 1.6779442 1.6779442 :EIG00081: 1.7019500 1.7509243 1.7509243 1.9063290 1.9476768 :EIG00086: 1.9476768 1.9626631 1.9910023 1.9910023 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383736 0.448716 2.00000000 :BAN00029: 29 0.400821 0.452660 2.00000000 :BAN00030: 30 0.424897 0.462825 2.00000000 :BAN00031: 31 0.452152 0.477916 2.00000000 :BAN00032: 32 0.464519 0.523019 2.00000000 :BAN00033: 33 0.491575 0.550230 2.00000000 :BAN00034: 34 0.493002 0.585533 1.99849169 :BAN00035: 35 0.521170 0.585533 1.99709831 :BAN00036: 36 0.530444 0.599329 1.77818372 :BAN00037: 37 0.550646 0.708033 0.12084266 :BAN00038: 38 0.552134 0.738324 0.10538362 :BAN00039: 39 0.627637 0.788721 0.00000000 :BAN00040: 40 0.628062 0.800639 0.00000000 :BAN00041: 41 0.791634 0.876818 0.00000000 :BAN00042: 42 0.812418 0.878013 0.00000000 :BAN00043: 43 0.856626 0.884013 0.00000000 Energy to separate low and high energystates: 0.16500 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08374 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65432 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868693 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1101 0.0247 2.0966 4.2800 0.0000 1.2494 1.2958 1.0868 2.4781 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3172 0.4107 6.0197 0.5062 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.626693 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906716 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4130 1.6702 0.4120 0.0969 0.4999 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.377349 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418878 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3115 0.3253 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.303516 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446280 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3484 0.3604 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.116011 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999996 :SUM : SUM OF EIGENVALUES = -40.389389788 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1684050289 = 26.1117018794 sum_i Sigma_oo(i)*n(i)/2= 81.5293515676 *n/2= 81.5062943568 :EORB -0.637658025798 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212822565 Ry :2S 001: 2S -59.140458622 Ry :2PP001: 2P* -50.842401361 Ry :2P 001: 2P -49.925000396 Ry :3S 001: 3S -5.805697030 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.015 0.000 0.000 -400.015 :1S 002: 1S -152.080559574 Ry :2S 002: 2S -11.709708595 Ry :2PP002: 2P* -8.115083404 Ry :2P 002: 2P -8.047767920 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507842233 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.540 0.000 0.000 -791.540 :1S 004: 1S -2844.631976118 Ry :2S 004: 2S -451.616168871 Ry :2PP004: 2P* -425.830470314 Ry :2P 004: 2P -395.465119879 Ry :3S 004: 3S -95.621080252 Ry :3PP004: 3P* -84.755117210 Ry :3P 004: 3P -78.836636300 Ry :3DD004: 3D* -59.814786600 Ry :3D 004: 3D -58.548629361 Ry :4S 004: 4S -18.327228395 Ry :4PP004: 4P* -14.330439833 Ry :4P 004: 4P -13.072702898 Ry :4DD004: 4D* -6.524363057 Ry :4D 004: 4D -6.306260419 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199654 0.000000 14883.121301 14889.320955 :RTO002: 2 12.228755 0.000000 2355.950755 2368.179511 :RTO003: 3 15.205245 0.000000 304.047019 319.252264 :RTO004: 4 321.398432 0.000000 350518.774367 350840.172799 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7188343 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671675 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057850 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188779 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434762 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303621 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667177 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056733 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189188 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435091 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007034 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001086 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000364 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000298 :DIS : CHARGE DISTANCE ( 0.0007034 for atom 1 spin 1) 0.0002196 :BIG check (qbig,qrms,qtot) 0.234D-03 0.252D-03 0.220D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73737 DISTAN 0.0001273 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002363 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 235 :INFO : Reduction 1.0020 Expected 0.1154 Next 0.1135 All 1.0037 :INFO : Bounds 0.399D-01 0.200D+00 0.881D+00 0.399D-01 :DIRM : MEMORY 8/8 RESCALE 3.838 RED 1.002 PRED 0.115 NEXT 0.114 :INFO : DMIXM and Projections 0.399D-01 0.114D+00 :DIRP : |BROYD|= 0.408D-04 |PRATT|= 0.732D-04 ANGLE= 60.0 DEGREES :DIRB : |BROYD|= 0.106D-03 |PRATT|= 0.402D-03 ANGLE= 57.4 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303533 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667175 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056778 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189202 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435079 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548135 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.740 0.000 0.000 48.740 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.620 0.000 0.000 127.620 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.740 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.620 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.740000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.620000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE631:631. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51517E+00 :EFG001: EFG = 1.59232 *10**21 V / m**2 V20 TOT/SRF= 1.37899 -0.07424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79616 0.00000 0.00000 -0.79616 0.00000 0.00000 0.00000 -0.79616 0.00000 0.00000 -0.79616 0.00000 0.00000 0.00000 1.59232 0.00000 0.00000 1.59232 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.47369 *10**21 V / m**2 V20 TOT/SRF= -0.41023 -0.05021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23685 0.00000 0.00000 0.23685 0.00000 0.00000 0.00000 0.23685 0.00000 0.00000 0.23685 0.00000 0.00000 0.00000 -0.47369 0.00000 0.00000 -0.47369 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66619E+00 :EFG003: EFG = 1.22516 *10**21 V / m**2 V20 TOT/SRF= 1.06102 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61258 0.00000 0.00000 -0.61258 0.00000 0.00000 0.00000 -0.61258 0.00000 0.00000 -0.61258 0.00000 0.00000 0.00000 1.22516 0.00000 0.00000 1.22516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.11515 *10**21 V / m**2 V20 TOT/SRF= 0.96575 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55757 0.00000 0.00000 -0.55757 0.00000 0.00000 0.00000 -0.55757 0.00000 0.00000 -0.55757 0.00000 0.00000 0.00000 1.11515 0.00000 0.00000 1.11515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.717 0.000 0.000 448.717 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.234 0.000 0.000 919.234 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684180E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684180E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813348E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813348E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748479E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748479E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125544E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125544E-02 :DEN : DENSITY INTEGRALS = -15949.663115 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22506 -0.39661 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61762 0.22506 -0.84268 v5,v5c,v5x -1.21109 -0.39661 -0.81447 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00381 -0.64521 v5,v5c,v5x 0.35860 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187582 -3.3187582 -3.3136538 -3.3136538 -3.3048619 :EIG00006: -3.3037146 -1.6915387 -1.6740988 -0.7679185 -0.6603056 :EIG00011: -0.5032204 -0.5032204 -0.4785120 -0.4681964 -0.4681964 :EIG00016: -0.3798177 -0.2203095 -0.1125640 0.2689459 0.3085229 :EIG00021: 0.3146350 0.3306002 0.3306002 0.3434969 0.3434969 :EIG00026: 0.3572688 0.4008000 0.4064157 0.4064157 0.4521503 :EIG00031: 0.4521503 0.5171120 0.5502324 0.5809476 0.5850947 :EIG00036: 0.5850947 0.6049869 0.7367581 0.7876683 0.8006419 :EIG00041: 0.8006419 0.8124164 0.8750216 0.8800848 0.8892617 :EIG00046: 0.8892617 0.8987841 0.8987841 0.9005972 0.9022482 :EIG00051: 0.9106114 0.9106114 0.9147626 0.9194012 0.9239626 :EIG00056: 0.9239626 0.9550258 0.9734205 1.0000489 1.0323430 :EIG00061: 1.0557208 1.0891945 1.1239510 1.1239510 1.1247626 :EIG00066: 1.1299620 1.1299620 1.2249035 1.2980993 1.2980993 :EIG00071: 1.3101673 1.3895580 1.4508597 1.4508597 1.4801992 :EIG00076: 1.5034356 1.5182767 1.5730619 1.6779448 1.6779448 :EIG00081: 1.7019519 1.7509236 1.7509236 1.9063290 1.9476769 :EIG00086: 1.9476769 1.9626633 1.9910028 1.9910028 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383735 0.448719 2.00000000 :BAN00029: 29 0.400824 0.452659 2.00000000 :BAN00030: 30 0.424897 0.462828 2.00000000 :BAN00031: 31 0.452150 0.477919 2.00000000 :BAN00032: 32 0.464522 0.523024 2.00000000 :BAN00033: 33 0.491577 0.550232 2.00000000 :BAN00034: 34 0.493005 0.585536 1.99849058 :BAN00035: 35 0.521173 0.585536 1.99709548 :BAN00036: 36 0.530447 0.599332 1.77817888 :BAN00037: 37 0.550648 0.708035 0.12084673 :BAN00038: 38 0.552136 0.738325 0.10538833 :BAN00039: 39 0.627640 0.788723 0.00000000 :BAN00040: 40 0.628065 0.800642 0.00000000 :BAN00041: 41 0.791637 0.876815 0.00000000 :BAN00042: 42 0.812416 0.878010 0.00000000 :BAN00043: 43 0.856625 0.884011 0.00000000 Energy to separate low and high energystates: 0.16500 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08374 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65432 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868675 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1101 0.0247 2.0966 4.2800 0.0000 1.2494 1.2958 1.0868 2.4780 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3172 0.4107 6.0197 0.5062 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.627815 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906713 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4130 1.6702 0.4120 0.0969 0.4999 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.377328 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418877 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3115 0.3253 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.303508 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446287 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3484 0.3604 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.115990 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.389339902 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1684050289 = 26.1117018794 sum_i Sigma_oo(i)*n(i)/2= 81.5293515676 *n/2= 81.5062943568 :EORB -0.637658025798 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212817300 Ry :2S 001: 2S -59.140454037 Ry :2PP001: 2P* -50.842396669 Ry :2P 001: 2P -49.924995714 Ry :3S 001: 3S -5.805693429 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.984 0.000 0.000 -399.984 :1S 002: 1S -152.080552836 Ry :2S 002: 2S -11.709702852 Ry :2PP002: 2P* -8.115077581 Ry :2P 002: 2P -8.047762102 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507842066 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.601 0.000 0.000 -791.601 :1S 004: 1S -2844.631979459 Ry :2S 004: 2S -451.616172408 Ry :2PP004: 2P* -425.830473808 Ry :2P 004: 2P -395.465123388 Ry :3S 004: 3S -95.621084092 Ry :3PP004: 3P* -84.755121037 Ry :3P 004: 3P -78.836640137 Ry :3DD004: 3D* -59.814790405 Ry :3D 004: 3D -58.548633170 Ry :4S 004: 4S -18.327232145 Ry :4PP004: 4P* -14.330443563 Ry :4P 004: 4P -13.072706606 Ry :4DD004: 4D* -6.524366710 Ry :4D 004: 4D -6.306264063 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199644 0.000000 14883.121278 14889.320922 :RTO002: 2 12.228733 0.000000 2355.950743 2368.179475 :RTO003: 3 15.205239 0.000000 304.047017 319.252256 :RTO004: 4 321.398514 0.000000 350518.774335 350840.172848 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7188604 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671490 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057821 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188771 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434832 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303533 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667175 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056778 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189202 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435079 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006920 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001027 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000398 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000256 :DIS : CHARGE DISTANCE ( 0.0006920 for atom 1 spin 1) 0.0002150 :BIG check (qbig,qrms,qtot) 0.231D-03 0.248D-03 0.215D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73734 DISTAN 0.0001254 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002320 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 236 :INFO : Reduction 0.9834 Expected 0.1135 Next 0.1163 All 0.9820 :INFO : Bounds 0.407D-01 0.200D+00 0.860D+00 0.407D-01 :DIRM : MEMORY 8/8 RESCALE 3.881 RED 0.983 PRED 0.114 NEXT 0.116 :INFO : DMIXM and Projections 0.407D-01 0.116D+00 :DIRP : |BROYD|= 0.175D-04 |PRATT|= 0.743D-04 ANGLE= 75.4 DEGREES :DIRB : |BROYD|= 0.510D-04 |PRATT|= 0.402D-03 ANGLE= 81.0 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667141 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056806 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189203 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435081 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548133 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.733 0.000 0.000 48.733 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.633 0.000 0.000 127.633 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.733 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.633 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.733000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.633000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE632:632. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51517E+00 :EFG001: EFG = 1.59195 *10**21 V / m**2 V20 TOT/SRF= 1.37867 -0.07424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79598 0.00000 0.00000 -0.79598 0.00000 0.00000 0.00000 -0.79598 0.00000 0.00000 -0.79598 0.00000 0.00000 0.00000 1.59195 0.00000 0.00000 1.59195 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.47358 *10**21 V / m**2 V20 TOT/SRF= -0.41013 -0.05021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23679 0.00000 0.00000 0.23679 0.00000 0.00000 0.00000 0.23679 0.00000 0.00000 0.23679 0.00000 0.00000 0.00000 -0.47358 0.00000 0.00000 -0.47358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66619E+00 :EFG003: EFG = 1.22517 *10**21 V / m**2 V20 TOT/SRF= 1.06102 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61258 0.00000 0.00000 -0.61258 0.00000 0.00000 0.00000 -0.61258 0.00000 0.00000 -0.61258 0.00000 0.00000 0.00000 1.22517 0.00000 0.00000 1.22517 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.11536 *10**21 V / m**2 V20 TOT/SRF= 0.96593 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55768 0.00000 0.00000 -0.55768 0.00000 0.00000 0.00000 -0.55768 0.00000 0.00000 -0.55768 0.00000 0.00000 0.00000 1.11536 0.00000 0.00000 1.11536 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.716 0.000 0.000 448.716 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.219 0.000 0.000 919.219 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684147E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684147E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813355E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813355E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748477E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748477E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125542E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125542E-02 :DEN : DENSITY INTEGRALS = -15949.663104 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22506 -0.39662 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61762 0.22506 -0.84268 v5,v5c,v5x -1.21109 -0.39662 -0.81447 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00381 -0.64521 v5,v5c,v5x 0.35860 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187606 -3.3187606 -3.3136562 -3.3136562 -3.3048630 :EIG00006: -3.3037157 -1.6915386 -1.6740987 -0.7679185 -0.6603057 :EIG00011: -0.5032204 -0.5032204 -0.4785119 -0.4681963 -0.4681963 :EIG00016: -0.3798176 -0.2203091 -0.1125634 0.2689457 0.3085229 :EIG00021: 0.3146349 0.3306001 0.3306001 0.3434964 0.3434964 :EIG00026: 0.3572683 0.4007981 0.4064156 0.4064156 0.4521501 :EIG00031: 0.4521501 0.5171110 0.5502302 0.5809470 0.5850937 :EIG00036: 0.5850937 0.6049846 0.7367582 0.7876682 0.8006416 :EIG00041: 0.8006416 0.8124165 0.8750207 0.8800849 0.8892618 :EIG00046: 0.8892618 0.8987842 0.8987842 0.9005973 0.9022483 :EIG00051: 0.9106115 0.9106115 0.9147628 0.9194013 0.9239627 :EIG00056: 0.9239627 0.9550258 0.9734205 1.0000490 1.0323430 :EIG00061: 1.0557208 1.0891943 1.1239511 1.1239511 1.1247627 :EIG00066: 1.1299621 1.1299621 1.2249036 1.2980994 1.2980994 :EIG00071: 1.3101673 1.3895581 1.4508599 1.4508599 1.4801990 :EIG00076: 1.5034360 1.5182769 1.5730621 1.6779446 1.6779446 :EIG00081: 1.7019520 1.7509236 1.7509236 1.9063289 1.9476771 :EIG00086: 1.9476771 1.9626634 1.9910029 1.9910029 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383735 0.448718 2.00000000 :BAN00029: 29 0.400822 0.452659 2.00000000 :BAN00030: 30 0.424896 0.462827 2.00000000 :BAN00031: 31 0.452150 0.477917 2.00000000 :BAN00032: 32 0.464521 0.523022 2.00000000 :BAN00033: 33 0.491577 0.550230 2.00000000 :BAN00034: 34 0.493004 0.585535 1.99849112 :BAN00035: 35 0.521171 0.585535 1.99709666 :BAN00036: 36 0.530446 0.599332 1.77817604 :BAN00037: 37 0.550647 0.708034 0.12084749 :BAN00038: 38 0.552135 0.738325 0.10538869 :BAN00039: 39 0.627638 0.788722 0.00000000 :BAN00040: 40 0.628063 0.800642 0.00000000 :BAN00041: 41 0.791637 0.876815 0.00000000 :BAN00042: 42 0.812416 0.878010 0.00000000 :BAN00043: 43 0.856625 0.884011 0.00000000 Energy to separate low and high energystates: 0.16500 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08374 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65432 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868689 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1101 0.0247 2.0966 4.2800 0.0000 1.2494 1.2958 1.0868 2.4780 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3172 0.4107 6.0197 0.5062 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.628111 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906706 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4130 1.6702 0.4120 0.0969 0.4999 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.377299 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418877 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3115 0.3253 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.303510 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446286 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3484 0.3604 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.116016 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.389380870 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1684050289 = 26.1117018794 sum_i Sigma_oo(i)*n(i)/2= 81.5293515676 *n/2= 81.5062943568 :EORB -0.637658025798 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212818668 Ry :2S 001: 2S -59.140455840 Ry :2PP001: 2P* -50.842398418 Ry :2P 001: 2P -49.924997468 Ry :3S 001: 3S -5.805695446 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.985 0.000 0.000 -399.985 :1S 002: 1S -152.080549804 Ry :2S 002: 2S -11.709700509 Ry :2PP002: 2P* -8.115075183 Ry :2P 002: 2P -8.047759707 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507842037 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.585 0.000 0.000 -791.585 :1S 004: 1S -2844.631979174 Ry :2S 004: 2S -451.616172119 Ry :2PP004: 2P* -425.830473518 Ry :2P 004: 2P -395.465123099 Ry :3S 004: 3S -95.621083853 Ry :3PP004: 3P* -84.755120795 Ry :3P 004: 3P -78.836639898 Ry :3DD004: 3D* -59.814790157 Ry :3D 004: 3D -58.548632923 Ry :4S 004: 4S -18.327232007 Ry :4PP004: 4P* -14.330443429 Ry :4P 004: 4P -13.072706477 Ry :4DD004: 4D* -6.524366588 Ry :4D 004: 4D -6.306263943 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199650 0.000000 14883.121235 14889.320885 :RTO002: 2 12.228721 0.000000 2355.950741 2368.179462 :RTO003: 3 15.205238 0.000000 304.047017 319.252255 :RTO004: 4 321.398506 0.000000 350518.774210 350840.172717 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7188477 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671631 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057756 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188768 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434822 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667141 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056806 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189203 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435081 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007031 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000962 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000400 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000266 :DIS : CHARGE DISTANCE ( 0.0007031 for atom 1 spin 1) 0.0002165 :BIG check (qbig,qrms,qtot) 0.234D-03 0.251D-03 0.216D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73733 DISTAN 0.0001247 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002339 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 237 :INFO : Reduction 1.0012 Expected 0.1163 Next 0.1117 All 1.0075 :INFO : Bounds 0.404D-01 0.200D+00 0.895D+00 0.404D-01 :DIRM : MEMORY 8/8 RESCALE 3.927 RED 1.001 PRED 0.116 NEXT 0.112 :INFO : DMIXM and Projections 0.404D-01 0.112D+00 :DIRP : |BROYD|= 0.531D-04 |PRATT|= 0.742D-04 ANGLE= 72.7 DEGREES :DIRB : |BROYD|= 0.190D-03 |PRATT|= 0.403D-03 ANGLE= 61.4 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303458 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667099 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056849 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189212 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435110 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548136 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.731 0.000 0.000 48.731 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.634 0.000 0.000 127.634 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.731 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.634 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.731000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.634000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE633:633. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51516E+00 :EFG001: EFG = 1.59216 *10**21 V / m**2 V20 TOT/SRF= 1.37885 -0.07424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79608 0.00000 0.00000 -0.79608 0.00000 0.00000 0.00000 -0.79608 0.00000 0.00000 -0.79608 0.00000 0.00000 0.00000 1.59216 0.00000 0.00000 1.59216 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.47343 *10**21 V / m**2 V20 TOT/SRF= -0.41000 -0.05021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23671 0.00000 0.00000 0.23671 0.00000 0.00000 0.00000 0.23671 0.00000 0.00000 0.23671 0.00000 0.00000 0.00000 -0.47343 0.00000 0.00000 -0.47343 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22526 *10**21 V / m**2 V20 TOT/SRF= 1.06110 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61263 0.00000 0.00000 -0.61263 0.00000 0.00000 0.00000 -0.61263 0.00000 0.00000 -0.61263 0.00000 0.00000 0.00000 1.22526 0.00000 0.00000 1.22526 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.11572 *10**21 V / m**2 V20 TOT/SRF= 0.96624 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55786 0.00000 0.00000 -0.55786 0.00000 0.00000 0.00000 -0.55786 0.00000 0.00000 -0.55786 0.00000 0.00000 0.00000 1.11572 0.00000 0.00000 1.11572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.749 0.000 0.000 448.749 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.029 0.000 0.000 919.029 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684258E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684258E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813383E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813383E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748475E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748475E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125539E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125539E-02 :DEN : DENSITY INTEGRALS = -15949.663880 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39662 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21110 -0.39662 -0.81447 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00381 -0.64521 v5,v5c,v5x 0.35860 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187639 -3.3187639 -3.3136595 -3.3136595 -3.3048663 :EIG00006: -3.3037190 -1.6915340 -1.6740942 -0.7679135 -0.6602999 :EIG00011: -0.5032157 -0.5032157 -0.4785082 -0.4681918 -0.4681918 :EIG00016: -0.3798141 -0.2203124 -0.1125664 0.2689466 0.3085202 :EIG00021: 0.3146401 0.3306045 0.3306045 0.3434930 0.3434930 :EIG00026: 0.3572684 0.4007934 0.4064125 0.4064125 0.4521553 :EIG00031: 0.4521553 0.5171073 0.5502260 0.5809446 0.5850899 :EIG00036: 0.5850899 0.6049807 0.7367585 0.7876689 0.8006398 :EIG00041: 0.8006398 0.8124189 0.8750175 0.8800908 0.8892674 :EIG00046: 0.8892674 0.8987889 0.8987889 0.9006024 0.9022523 :EIG00051: 0.9106165 0.9106165 0.9147624 0.9194064 0.9239684 :EIG00056: 0.9239684 0.9550295 0.9734240 1.0000523 1.0323456 :EIG00061: 1.0557250 1.0891944 1.1239511 1.1239511 1.1247645 :EIG00066: 1.1299636 1.1299636 1.2249045 1.2981006 1.2981006 :EIG00071: 1.3101690 1.3895577 1.4508598 1.4508598 1.4801964 :EIG00076: 1.5034335 1.5182755 1.5730640 1.6779436 1.6779436 :EIG00081: 1.7019491 1.7509257 1.7509257 1.9063285 1.9476777 :EIG00086: 1.9476777 1.9626630 1.9910020 1.9910020 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383738 0.448715 2.00000000 :BAN00029: 29 0.400817 0.452662 2.00000000 :BAN00030: 30 0.424900 0.462823 2.00000000 :BAN00031: 31 0.452155 0.477913 2.00000000 :BAN00032: 32 0.464517 0.523019 2.00000000 :BAN00033: 33 0.491575 0.550226 2.00000000 :BAN00034: 34 0.493000 0.585531 1.99849311 :BAN00035: 35 0.521167 0.585531 1.99710147 :BAN00036: 36 0.530443 0.599330 1.77816897 :BAN00037: 37 0.550644 0.708033 0.12084802 :BAN00038: 38 0.552132 0.738325 0.10538844 :BAN00039: 39 0.627634 0.788721 0.00000000 :BAN00040: 40 0.628059 0.800640 0.00000000 :BAN00041: 41 0.791635 0.876820 0.00000000 :BAN00042: 42 0.812419 0.878015 0.00000000 :BAN00043: 43 0.856628 0.884015 0.00000000 Energy to separate low and high energystates: 0.16500 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08374 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65431 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868707 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1101 0.0247 2.0966 4.2800 0.0000 1.2494 1.2958 1.0868 2.4781 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3172 0.4107 6.0197 0.5062 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.627951 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906704 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4130 1.6702 0.4120 0.0969 0.4999 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.377286 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418870 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3115 0.3253 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.303529 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446280 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3484 0.3604 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.116100 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.389367848 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1684050289 = 26.1117018794 sum_i Sigma_oo(i)*n(i)/2= 81.5293515676 *n/2= 81.5062943568 :EORB -0.637658025798 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212816082 Ry :2S 001: 2S -59.140453980 Ry :2PP001: 2P* -50.842396378 Ry :2P 001: 2P -49.924995445 Ry :3S 001: 3S -5.805698448 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.999 0.000 0.000 -399.999 :1S 002: 1S -152.080548308 Ry :2S 002: 2S -11.709700666 Ry :2PP002: 2P* -8.115075202 Ry :2P 002: 2P -8.047759734 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507835433 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.420 0.000 0.000 -791.420 :1S 004: 1S -2844.631969928 Ry :2S 004: 2S -451.616163276 Ry :2PP004: 2P* -425.830464584 Ry :2P 004: 2P -395.465114197 Ry :3S 004: 3S -95.621075898 Ry :3PP004: 3P* -84.755112794 Ry :3P 004: 3P -78.836631948 Ry :3DD004: 3D* -59.814782075 Ry :3D 004: 3D -58.548624858 Ry :4S 004: 4S -18.327225415 Ry :4PP004: 4P* -14.330436894 Ry :4P 004: 4P -13.072700025 Ry :4DD004: 4D* -6.524360297 Ry :4D 004: 4D -6.306257679 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199681 0.000000 14883.121073 14889.320754 :RTO002: 2 12.228720 0.000000 2355.950733 2368.179453 :RTO003: 3 15.205233 0.000000 304.047016 319.252249 :RTO004: 4 321.398405 0.000000 350518.773771 350840.172176 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7188419 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671811 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057729 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188703 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434764 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303458 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667099 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056849 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189212 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435110 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006975 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000910 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000461 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000303 :DIS : CHARGE DISTANCE ( 0.0006975 for atom 1 spin 1) 0.0002162 :BIG check (qbig,qrms,qtot) 0.233D-03 0.249D-03 0.216D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73733 DISTAN 0.0001233 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002325 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 238 :INFO : Reduction 0.9914 Expected 0.1117 Next 0.0969 All 0.9939 :INFO : Bounds 0.406D-01 0.200D+00 0.103D+01 0.406D-01 :DIRM : MEMORY 8/8 RESCALE 3.982 RED 0.991 PRED 0.112 NEXT 0.097 :INFO : DMIXM and Projections 0.406D-01 0.969D-01 :DIRP : |BROYD|= 0.285D-03 |PRATT|= 0.749D-04 ANGLE= 47.8 DEGREES :DIRB : |BROYD|= 0.809D-03 |PRATT|= 0.403D-03 ANGLE= 41.9 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303095 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667084 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056995 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189207 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435166 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548139 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.750 0.000 0.000 48.750 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.609 0.000 0.000 127.609 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.750 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.609 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.750000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.609000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE634:634. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51515E+00 :EFG001: EFG = 1.58692 *10**21 V / m**2 V20 TOT/SRF= 1.37431 -0.07427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79346 0.00000 0.00000 -0.79346 0.00000 0.00000 0.00000 -0.79346 0.00000 0.00000 -0.79346 0.00000 0.00000 0.00000 1.58692 0.00000 0.00000 1.58692 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.47396 *10**21 V / m**2 V20 TOT/SRF= -0.41046 -0.05021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23698 0.00000 0.00000 0.23698 0.00000 0.00000 0.00000 0.23698 0.00000 0.00000 0.23698 0.00000 0.00000 0.00000 -0.47396 0.00000 0.00000 -0.47396 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22571 *10**21 V / m**2 V20 TOT/SRF= 1.06150 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61286 0.00000 0.00000 -0.61286 0.00000 0.00000 0.00000 -0.61286 0.00000 0.00000 -0.61286 0.00000 0.00000 0.00000 1.22571 0.00000 0.00000 1.22571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.11522 *10**21 V / m**2 V20 TOT/SRF= 0.96581 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55761 0.00000 0.00000 -0.55761 0.00000 0.00000 0.00000 -0.55761 0.00000 0.00000 -0.55761 0.00000 0.00000 0.00000 1.11522 0.00000 0.00000 1.11522 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.686 0.000 0.000 448.686 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.108 0.000 0.000 919.108 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684140E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684140E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812468E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812468E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748455E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748455E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125572E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125572E-02 :DEN : DENSITY INTEGRALS = -15949.665429 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39664 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21110 -0.39664 -0.81447 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00381 -0.64521 v5,v5c,v5x 0.35860 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187618 -3.3187618 -3.3136573 -3.3136573 -3.3048421 :EIG00006: -3.3036947 -1.6915312 -1.6740914 -0.7679128 -0.6602996 :EIG00011: -0.5032131 -0.5032131 -0.4785065 -0.4681891 -0.4681891 :EIG00016: -0.3798132 -0.2203149 -0.1125672 0.2689453 0.3085226 :EIG00021: 0.3146406 0.3306052 0.3306052 0.3434975 0.3434975 :EIG00026: 0.3572664 0.4007893 0.4064135 0.4064135 0.4521564 :EIG00031: 0.4521564 0.5171204 0.5502226 0.5809548 0.5850971 :EIG00036: 0.5850971 0.6049792 0.7367585 0.7876737 0.8006461 :EIG00041: 0.8006461 0.8124218 0.8750148 0.8800944 0.8892712 :EIG00046: 0.8892712 0.8987922 0.8987922 0.9006063 0.9022552 :EIG00051: 0.9106201 0.9106201 0.9147623 0.9194098 0.9239726 :EIG00056: 0.9239726 0.9550319 0.9734277 1.0000542 1.0323489 :EIG00061: 1.0557274 1.0891959 1.1239502 1.1239502 1.1247658 :EIG00066: 1.1299638 1.1299638 1.2249059 1.2981014 1.2981014 :EIG00071: 1.3101713 1.3895564 1.4508592 1.4508592 1.4801958 :EIG00076: 1.5034325 1.5182746 1.5730641 1.6779430 1.6779430 :EIG00081: 1.7019465 1.7509266 1.7509266 1.9063292 1.9476785 :EIG00086: 1.9476785 1.9626621 1.9910019 1.9910019 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383739 0.448716 2.00000000 :BAN00029: 29 0.400813 0.452662 2.00000000 :BAN00030: 30 0.424901 0.462830 2.00000000 :BAN00031: 31 0.452156 0.477915 2.00000000 :BAN00032: 32 0.464524 0.523032 2.00000000 :BAN00033: 33 0.491580 0.550223 2.00000000 :BAN00034: 34 0.493005 0.585538 1.99849464 :BAN00035: 35 0.521172 0.585538 1.99710471 :BAN00036: 36 0.530451 0.599338 1.77810282 :BAN00037: 37 0.550642 0.708036 0.12087756 :BAN00038: 38 0.552133 0.738325 0.10542028 :BAN00039: 39 0.627638 0.788727 0.00000000 :BAN00040: 40 0.628063 0.800646 0.00000000 :BAN00041: 41 0.791641 0.876824 0.00000000 :BAN00042: 42 0.812422 0.878018 0.00000000 :BAN00043: 43 0.856632 0.884019 0.00000000 Energy to separate low and high energystates: 0.16500 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08375 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65432 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868644 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1100 0.0247 2.0966 4.2800 0.0000 1.2493 1.2959 1.0869 2.4780 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3172 0.4107 6.0196 0.5062 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.634164 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906713 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4130 1.6702 0.4120 0.0969 0.4999 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.377198 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418877 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3115 0.3253 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.303523 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446283 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3484 0.3604 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.116367 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.389140222 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1684050289 = 26.1117018794 sum_i Sigma_oo(i)*n(i)/2= 81.5293515676 *n/2= 81.5062943568 :EORB -0.637658025798 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212791417 Ry :2S 001: 2S -59.140429792 Ry :2PP001: 2P* -50.842371815 Ry :2P 001: 2P -49.924970920 Ry :3S 001: 3S -5.805687900 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.893 0.000 0.000 -399.893 :1S 002: 1S -152.080539179 Ry :2S 002: 2S -11.709693264 Ry :2PP002: 2P* -8.115067650 Ry :2P 002: 2P -8.047752193 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507836986 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.485 0.000 0.000 -791.485 :1S 004: 1S -2844.631958212 Ry :2S 004: 2S -451.616153184 Ry :2PP004: 2P* -425.830454145 Ry :2P 004: 2P -395.465103880 Ry :3S 004: 3S -95.621068590 Ry :3PP004: 3P* -84.755105351 Ry :3P 004: 3P -78.836624638 Ry :3DD004: 3D* -59.814774407 Ry :3D 004: 3D -58.548617239 Ry :4S 004: 4S -18.327220381 Ry :4PP004: 4P* -14.330431913 Ry :4P 004: 4P -13.072695134 Ry :4DD004: 4D* -6.524355568 Ry :4D 004: 4D -6.306252980 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199695 0.000000 14883.120958 14889.320653 :RTO002: 2 12.228685 0.000000 2355.950671 2368.179357 :RTO003: 3 15.205241 0.000000 304.047019 319.252260 :RTO004: 4 321.398293 0.000000 350518.773180 350840.171473 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7189304 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671181 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057825 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188773 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434785 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303095 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667084 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056995 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189207 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435166 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006038 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000833 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000392 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000316 :DIS : CHARGE DISTANCE ( 0.0006038 for atom 1 spin 1) 0.0001895 :BIG check (qbig,qrms,qtot) 0.201D-03 0.216D-03 0.189D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73715 DISTAN 0.0001085 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002017 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 239 :INFO : Reduction 0.8740 Expected 0.0969 Next 0.1002 All 0.8682 :INFO : Bounds 0.468D-01 0.200D+00 0.998D+00 0.468D-01 :DIRM : MEMORY 8/8 RESCALE 4.035 RED 0.874 PRED 0.097 NEXT 0.100 :INFO : DMIXM and Projections 0.468D-01 0.100D+00 :DIRP : |BROYD|= 0.421D-03 |PRATT|= 0.769D-04 ANGLE= 50.1 DEGREES :DIRB : |BROYD|= 0.121D-02 |PRATT|= 0.403D-03 ANGLE= 42.0 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7302577 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667048 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057238 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189193 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435233 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548123 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.793 0.000 0.000 48.793 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.623 0.000 0.000 127.623 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.793 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.623 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.793000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.623000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE635:635. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51514E+00 :EFG001: EFG = 1.57851 *10**21 V / m**2 V20 TOT/SRF= 1.36703 -0.07433 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78926 0.00000 0.00000 -0.78926 0.00000 0.00000 0.00000 -0.78926 0.00000 0.00000 -0.78926 0.00000 0.00000 0.00000 1.57851 0.00000 0.00000 1.57851 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.47452 *10**21 V / m**2 V20 TOT/SRF= -0.41094 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23726 0.00000 0.00000 0.23726 0.00000 0.00000 0.00000 0.23726 0.00000 0.00000 0.23726 0.00000 0.00000 0.00000 -0.47452 0.00000 0.00000 -0.47452 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22635 *10**21 V / m**2 V20 TOT/SRF= 1.06205 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61317 0.00000 0.00000 -0.61317 0.00000 0.00000 0.00000 -0.61317 0.00000 0.00000 -0.61317 0.00000 0.00000 0.00000 1.22635 0.00000 0.00000 1.22635 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.11479 *10**21 V / m**2 V20 TOT/SRF= 0.96544 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55740 0.00000 0.00000 -0.55740 0.00000 0.00000 0.00000 -0.55740 0.00000 0.00000 -0.55740 0.00000 0.00000 0.00000 1.11479 0.00000 0.00000 1.11479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.572 0.000 0.000 448.572 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.292 0.000 0.000 919.292 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683913E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683913E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2811130E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2811130E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748425E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748425E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125615E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125615E-02 :DEN : DENSITY INTEGRALS = -15949.667442 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39666 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21112 -0.39666 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00380 -0.64520 v5,v5c,v5x 0.35860 1.00380 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187577 -3.3187577 -3.3136531 -3.3136531 -3.3048028 :EIG00006: -3.3036554 -1.6915295 -1.6740894 -0.7679145 -0.6603027 :EIG00011: -0.5032115 -0.5032115 -0.4785058 -0.4681872 -0.4681872 :EIG00016: -0.3798137 -0.2203162 -0.1125658 0.2689425 0.3085281 :EIG00021: 0.3146385 0.3306038 0.3306038 0.3435064 0.3435064 :EIG00026: 0.3572631 0.4007846 0.4064173 0.4064173 0.4521550 :EIG00031: 0.4521550 0.5171426 0.5502185 0.5809718 0.5851102 :EIG00036: 0.5851102 0.6049778 0.7367585 0.7876809 0.8006574 :EIG00041: 0.8006574 0.8124251 0.8750121 0.8800968 0.8892741 :EIG00046: 0.8892741 0.8987947 0.8987947 0.9006095 0.9022577 :EIG00051: 0.9106229 0.9106229 0.9147628 0.9194123 0.9239760 :EIG00056: 0.9239760 0.9550337 0.9734314 1.0000556 1.0323527 :EIG00061: 1.0557291 1.0891980 1.1239489 1.1239489 1.1247671 :EIG00066: 1.1299635 1.1299635 1.2249078 1.2981023 1.2981023 :EIG00071: 1.3101741 1.3895550 1.4508585 1.4508585 1.4801969 :EIG00076: 1.5034330 1.5182744 1.5730635 1.6779428 1.6779428 :EIG00081: 1.7019442 1.7509270 1.7509270 1.9063307 1.9476798 :EIG00086: 1.9476798 1.9626612 1.9910024 1.9910024 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383739 0.448719 2.00000000 :BAN00029: 29 0.400808 0.452660 2.00000000 :BAN00030: 30 0.424902 0.462842 2.00000000 :BAN00031: 31 0.452155 0.477919 2.00000000 :BAN00032: 32 0.464536 0.523055 2.00000000 :BAN00033: 33 0.491589 0.550218 2.00000000 :BAN00034: 34 0.493015 0.585551 1.99849637 :BAN00035: 35 0.521181 0.585551 1.99710806 :BAN00036: 36 0.530465 0.599353 1.77800162 :BAN00037: 37 0.550641 0.708043 0.12092370 :BAN00038: 38 0.552135 0.738325 0.10547025 :BAN00039: 39 0.627645 0.788736 0.00000000 :BAN00040: 40 0.628070 0.800657 0.00000000 :BAN00041: 41 0.791652 0.876827 0.00000000 :BAN00042: 42 0.812425 0.878021 0.00000000 :BAN00043: 43 0.856636 0.884023 0.00000000 Energy to separate low and high energystates: 0.16499 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08376 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65434 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868545 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1099 0.0247 2.0966 4.2800 0.0000 1.2492 1.2959 1.0869 2.4779 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3172 0.4107 6.0195 0.5062 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.644125 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906723 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4307 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4130 1.6702 0.4120 0.0969 0.5000 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.377065 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418892 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3115 0.3253 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.303505 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446289 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2882 0.3484 0.3604 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.116762 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.388804106 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1684050289 = 26.1117018794 sum_i Sigma_oo(i)*n(i)/2= 81.5293515676 *n/2= 81.5062943568 :EORB -0.637658025798 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212754177 Ry :2S 001: 2S -59.140393000 Ry :2PP001: 2P* -50.842334521 Ry :2P 001: 2P -49.924933677 Ry :3S 001: 3S -5.805670571 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.721 0.000 0.000 -399.721 :1S 002: 1S -152.080521129 Ry :2S 002: 2S -11.709678249 Ry :2PP002: 2P* -8.115052375 Ry :2P 002: 2P -8.047736938 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507843429 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.637 0.000 0.000 -791.637 :1S 004: 1S -2844.631946188 Ry :2S 004: 2S -451.616143146 Ry :2PP004: 2P* -425.830443679 Ry :2P 004: 2P -395.465093565 Ry :3S 004: 3S -95.621061944 Ry :3PP004: 3P* -84.755098541 Ry :3P 004: 3P -78.836617985 Ry :3DD004: 3D* -59.814767325 Ry :3D 004: 3D -58.548610215 Ry :4S 004: 4S -18.327216283 Ry :4PP004: 4P* -14.330427862 Ry :4P 004: 4P -13.072691174 Ry :4DD004: 4D* -6.524351763 Ry :4D 004: 4D -6.306249206 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199709 0.000000 14883.120785 14889.320494 :RTO002: 2 12.228617 0.000000 2355.950581 2368.179198 :RTO003: 3 15.205256 0.000000 304.047024 319.252281 :RTO004: 4 321.398180 0.000000 350518.772432 350840.170612 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7190647 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670195 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057927 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188924 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434845 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7302577 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667048 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057238 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189193 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435233 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004650 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000676 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000241 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000321 :DIS : CHARGE DISTANCE ( 0.0004650 for atom 1 spin 1) 0.0001472 :BIG check (qbig,qrms,qtot) 0.155D-03 0.167D-03 0.147D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73691 DISTAN 0.0000879 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0001552 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 240 :INFO : Reduction 0.7901 Expected 0.1002 Next 0.2261 All 0.7713 :INFO : Bounds 0.607D-01 0.200D+00 0.442D+00 0.607D-01 :DIRM : MEMORY 8/8 RESCALE 4.554 RED 0.790 PRED 0.100 NEXT 0.226 :INFO : DMIXM and Projections 0.607D-01 0.226D+00 :DIRP : |BROYD|= 0.143D-02 |PRATT|= 0.912D-04 ANGLE= 57.1 DEGREES :DIRB : |BROYD|= 0.384D-02 |PRATT|= 0.405D-03 ANGLE= 42.4 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7300824 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666946 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058061 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189194 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435388 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548097 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.851 0.000 0.000 48.851 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.655 0.000 0.000 127.655 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.851 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.655 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.851000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.655000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE636:636. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51511E+00 :EFG001: EFG = 1.55090 *10**21 V / m**2 V20 TOT/SRF= 1.34312 -0.07451 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77545 0.00000 0.00000 -0.77545 0.00000 0.00000 0.00000 -0.77545 0.00000 0.00000 -0.77545 0.00000 0.00000 0.00000 1.55090 0.00000 0.00000 1.55090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.47557 *10**21 V / m**2 V20 TOT/SRF= -0.41186 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23778 0.00000 0.00000 0.23778 0.00000 0.00000 0.00000 0.23778 0.00000 0.00000 0.23778 0.00000 0.00000 0.00000 -0.47557 0.00000 0.00000 -0.47557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66619E+00 :EFG003: EFG = 1.22814 *10**21 V / m**2 V20 TOT/SRF= 1.06360 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61407 0.00000 0.00000 -0.61407 0.00000 0.00000 0.00000 -0.61407 0.00000 0.00000 -0.61407 0.00000 0.00000 0.00000 1.22814 0.00000 0.00000 1.22814 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.11430 *10**21 V / m**2 V20 TOT/SRF= 0.96501 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55715 0.00000 0.00000 -0.55715 0.00000 0.00000 0.00000 -0.55715 0.00000 0.00000 -0.55715 0.00000 0.00000 0.00000 1.11430 0.00000 0.00000 1.11430 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.296 0.000 0.000 448.296 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.708 0.000 0.000 919.708 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683064E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683064E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2807059E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2807059E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748350E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748350E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125744E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125744E-02 :DEN : DENSITY INTEGRALS = -15949.673622 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39672 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84267 v5,v5c,v5x -1.21116 -0.39672 -0.81444 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00377 -0.64519 v5,v5c,v5x 0.35859 1.00377 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187457 -3.3187457 -3.3136408 -3.3136408 -3.3046741 :EIG00006: -3.3035265 -1.6915256 -1.6740853 -0.7679165 -0.6603063 :EIG00011: -0.5032074 -0.5032074 -0.4785051 -0.4681825 -0.4681825 :EIG00016: -0.3798145 -0.2203203 -0.1125602 0.2689357 0.3085467 :EIG00021: 0.3146364 0.3306030 0.3306030 0.3435362 0.3435362 :EIG00026: 0.3572542 0.4007675 0.4064303 0.4064303 0.4521556 :EIG00031: 0.4521556 0.5172153 0.5502036 0.5810279 0.5851523 :EIG00036: 0.5851523 0.6049716 0.7367597 0.7877039 0.8006949 :EIG00041: 0.8006949 0.8124351 0.8750026 0.8801022 0.8892806 :EIG00046: 0.8892806 0.8987998 0.8987998 0.9006166 0.9022634 :EIG00051: 0.9106285 0.9106285 0.9147636 0.9194180 0.9239839 :EIG00056: 0.9239839 0.9550388 0.9734413 1.0000601 1.0323643 :EIG00061: 1.0557339 1.0892051 1.1239447 1.1239447 1.1247731 :EIG00066: 1.1299622 1.1299622 1.2249151 1.2981063 1.2981063 :EIG00071: 1.3101845 1.3895505 1.4508560 1.4508560 1.4802001 :EIG00076: 1.5034353 1.5182751 1.5730622 1.6779420 1.6779420 :EIG00081: 1.7019365 1.7509301 1.7509301 1.9063355 1.9476853 :EIG00086: 1.9476853 1.9626588 1.9910039 1.9910039 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383743 0.448727 2.00000000 :BAN00029: 29 0.400791 0.452659 2.00000000 :BAN00030: 30 0.424909 0.462881 2.00000000 :BAN00031: 31 0.452156 0.477932 2.00000000 :BAN00032: 32 0.464574 0.523129 2.00000000 :BAN00033: 33 0.491619 0.550204 2.00000000 :BAN00034: 34 0.493045 0.585592 1.99850346 :BAN00035: 35 0.521209 0.585592 1.99712245 :BAN00036: 36 0.530509 0.599401 1.77766070 :BAN00037: 37 0.550637 0.708065 0.12107755 :BAN00038: 38 0.552142 0.738327 0.10563584 :BAN00039: 39 0.627667 0.788767 0.00000000 :BAN00040: 40 0.628093 0.800695 0.00000000 :BAN00041: 41 0.791689 0.876832 0.00000000 :BAN00042: 42 0.812435 0.878027 0.00000000 :BAN00043: 43 0.856648 0.884033 0.00000000 Energy to separate low and high energystates: 0.16499 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08381 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65438 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868235 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1096 0.0247 2.0966 4.2800 0.0000 1.2488 1.2962 1.0871 2.4775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3172 0.4107 6.0192 0.5063 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.677126 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906749 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6881 0.0984 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4308 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4130 1.6703 0.4121 0.0970 0.5000 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.376578 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418923 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.303493 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446319 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3485 0.3604 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.118075 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.387660833 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1684050289 = 26.1117018794 sum_i Sigma_oo(i)*n(i)/2= 81.5293515676 *n/2= 81.5062943568 :EORB -0.637658025798 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212632825 Ry :2S 001: 2S -59.140273794 Ry :2PP001: 2P* -50.842213646 Ry :2P 001: 2P -49.924812971 Ry :3S 001: 3S -5.805614883 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.262 0.000 0.000 -399.262 :1S 002: 1S -152.080454412 Ry :2S 002: 2S -11.709624803 Ry :2PP002: 2P* -8.114997818 Ry :2P 002: 2P -8.047682456 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507851205 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.972 0.000 0.000 -791.972 :1S 004: 1S -2844.631916843 Ry :2S 004: 2S -451.616119054 Ry :2PP004: 2P* -425.830418458 Ry :2P 004: 2P -395.465068741 Ry :3S 004: 3S -95.621046782 Ry :3PP004: 3P* -84.755082951 Ry :3P 004: 3P -78.836602806 Ry :3DD004: 3D* -59.814751019 Ry :3D 004: 3D -58.548594061 Ry :4S 004: 4S -18.327207511 Ry :4PP004: 4P* -14.330419191 Ry :4P 004: 4P -13.072682708 Ry :4DD004: 4D* -6.524343630 Ry :4D 004: 4D -6.306241140 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199763 0.000000 14883.120071 14889.319834 :RTO002: 2 12.228379 0.000000 2355.950289 2368.178668 :RTO003: 3 15.205278 0.000000 304.047033 319.252311 :RTO004: 4 321.398040 0.000000 350518.770520 350840.168560 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195129 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667086 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058184 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189226 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435153 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7300824 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666946 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058061 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189194 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435388 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000614 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000201 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000031 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000260 :DIS : CHARGE DISTANCE ( 0.0000614 for atom 1 spin 1) 0.0000277 :BIG check (qbig,qrms,qtot) 0.205D-04 0.247D-04 0.277D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73619 DISTAN 0.0000682 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0000192 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 241 :INFO : Reduction 0.5559 Expected 0.2261 Next 0.9069 All 0.1850 :INFO : Bounds 0.121D+00 0.200D+00 0.110D+00 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 3.601 RED 0.556 PRED 0.226 NEXT 0.907 :INFO : DMIXM and Projections 0.110D+00 0.907D+00 :DIRP : |BROYD|= 0.183D-03 |PRATT|= 0.102D-03 ANGLE= 8.6 DEGREES :DIRB : |BROYD|= 0.260D-03 |PRATT|= 0.135D-03 ANGLE= 27.5 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7300859 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666948 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058099 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189194 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435329 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548015 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.034 0.000 0.000 49.034 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.736 0.000 0.000 127.736 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.034 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.736 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.034000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.736000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE637:637. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51511E+00 :EFG001: EFG = 1.55068 *10**21 V / m**2 V20 TOT/SRF= 1.34292 -0.07452 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77534 0.00000 0.00000 -0.77534 0.00000 0.00000 0.00000 -0.77534 0.00000 0.00000 -0.77534 0.00000 0.00000 0.00000 1.55068 0.00000 0.00000 1.55068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.47397 *10**21 V / m**2 V20 TOT/SRF= -0.41047 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23698 0.00000 0.00000 0.23698 0.00000 0.00000 0.00000 0.23698 0.00000 0.00000 0.23698 0.00000 0.00000 0.00000 -0.47397 0.00000 0.00000 -0.47397 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66619E+00 :EFG003: EFG = 1.22779 *10**21 V / m**2 V20 TOT/SRF= 1.06330 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61390 0.00000 0.00000 -0.61390 0.00000 0.00000 0.00000 -0.61390 0.00000 0.00000 -0.61390 0.00000 0.00000 0.00000 1.22779 0.00000 0.00000 1.22779 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.11617 *10**21 V / m**2 V20 TOT/SRF= 0.96663 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55809 0.00000 0.00000 -0.55809 0.00000 0.00000 0.00000 -0.55809 0.00000 0.00000 -0.55809 0.00000 0.00000 0.00000 1.11617 0.00000 0.00000 1.11617 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.341 0.000 0.000 448.341 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.556 0.000 0.000 919.556 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683034E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683034E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2807448E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2807448E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748370E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748370E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125701E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125701E-02 :DEN : DENSITY INTEGRALS = -15949.672986 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39672 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21116 -0.39672 -0.81444 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00377 -0.64519 v5,v5c,v5x 0.35859 1.00377 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187471 -3.3187471 -3.3136422 -3.3136422 -3.3046712 :EIG00006: -3.3035236 -1.6915269 -1.6740867 -0.7679163 -0.6603054 :EIG00011: -0.5032081 -0.5032081 -0.4785063 -0.4681833 -0.4681833 :EIG00016: -0.3798147 -0.2203191 -0.1125579 0.2689360 0.3085480 :EIG00021: 0.3146375 0.3306036 0.3306036 0.3435381 0.3435381 :EIG00026: 0.3572544 0.4007659 0.4064320 0.4064320 0.4521563 :EIG00031: 0.4521563 0.5172179 0.5502019 0.5810300 0.5851532 :EIG00036: 0.5851532 0.6049697 0.7367604 0.7877046 0.8006969 :EIG00041: 0.8006969 0.8124351 0.8750023 0.8800999 0.8892784 :EIG00046: 0.8892784 0.8987972 0.8987972 0.9006141 0.9022616 :EIG00051: 0.9106256 0.9106256 0.9147638 0.9194156 0.9239815 :EIG00056: 0.9239815 0.9550386 0.9734397 1.0000601 1.0323642 :EIG00061: 1.0557337 1.0892058 1.1239450 1.1239450 1.1247739 :EIG00066: 1.1299623 1.1299623 1.2249159 1.2981072 1.2981072 :EIG00071: 1.3101858 1.3895511 1.4508562 1.4508562 1.4802015 :EIG00076: 1.5034376 1.5182761 1.5730629 1.6779425 1.6779425 :EIG00081: 1.7019371 1.7509309 1.7509309 1.9063366 1.9476866 :EIG00086: 1.9476866 1.9626600 1.9910049 1.9910049 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383743 0.448727 2.00000000 :BAN00029: 29 0.400790 0.452660 2.00000000 :BAN00030: 30 0.424909 0.462882 2.00000000 :BAN00031: 31 0.452156 0.477932 2.00000000 :BAN00032: 32 0.464575 0.523132 2.00000000 :BAN00033: 33 0.491620 0.550202 2.00000000 :BAN00034: 34 0.493045 0.585592 1.99850471 :BAN00035: 35 0.521209 0.585592 1.99712524 :BAN00036: 36 0.530510 0.599403 1.77764727 :BAN00037: 37 0.550637 0.708066 0.12108216 :BAN00038: 38 0.552142 0.738328 0.10564062 :BAN00039: 39 0.627667 0.788768 0.00000000 :BAN00040: 40 0.628092 0.800697 0.00000000 :BAN00041: 41 0.791690 0.876830 0.00000000 :BAN00042: 42 0.812435 0.878025 0.00000000 :BAN00043: 43 0.856647 0.884031 0.00000000 Energy to separate low and high energystates: 0.16499 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08381 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65455 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867331 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1085 0.0247 2.0966 4.2801 0.0000 1.2478 1.2991 1.0867 2.4749 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4007 0.3173 0.4109 6.0181 0.5063 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.804131 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906904 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0984 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4308 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4128 1.6703 0.4120 0.0970 0.4999 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.375375 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418996 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0162 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.300954 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446491 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3483 0.3605 0.3465 0.1566 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.119711 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386728649 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1630562706 = 26.1110909445 sum_i Sigma_oo(i)*n(i)/2= 81.5254675374 *n/2= 81.5128922623 :EORB -0.63941415314 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212637598 Ry :2S 001: 2S -59.140276314 Ry :2PP001: 2P* -50.842216548 Ry :2P 001: 2P -49.924815838 Ry :3S 001: 3S -5.805614858 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.310 0.000 0.000 -399.310 :1S 002: 1S -152.080446093 Ry :2S 002: 2S -11.709619431 Ry :2PP002: 2P* -8.114992212 Ry :2P 002: 2P -8.047676860 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507850179 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.842 0.000 0.000 -791.842 :1S 004: 1S -2844.631932115 Ry :2S 004: 2S -451.616131792 Ry :2PP004: 2P* -425.830431744 Ry :2P 004: 2P -395.465081834 Ry :3S 004: 3S -95.621055016 Ry :3PP004: 3P* -84.755091403 Ry :3P 004: 3P -78.836611042 Ry :3DD004: 3D* -59.814759842 Ry :3D 004: 3D -58.548602805 Ry :4S 004: 4S -18.327211972 Ry :4PP004: 4P* -14.330423567 Ry :4P 004: 4P -13.072686936 Ry :4DD004: 4D* -6.524347611 Ry :4D 004: 4D -6.306245074 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201739 0.000000 14883.120016 14889.321756 :RTO002: 2 12.229280 0.000000 2355.950303 2368.179583 :RTO003: 3 15.205311 0.000000 304.047032 319.252344 :RTO004: 4 321.400146 0.000000 350518.771622 350840.171768 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7205192 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8658053 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059736 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189961 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436867 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7300859 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666948 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058099 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189194 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435329 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007007 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001543 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000589 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001136 :DIS : CHARGE DISTANCE ( 0.0007007 for atom 1 spin 1) 0.0002569 :BIG check (qbig,qrms,qtot) 0.234D-03 0.258D-03 0.257D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73632 DISTAN 0.0001804 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002745 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 242 :INFO : Reduction 10.2975 Expected 0.9069 Next 0.1011 All 9.6552 :INFO : Bounds 0.551D-01 0.200D+00 0.989D+00 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 3.570 RED 10.297 PRED 0.907 NEXT 0.101 :INFO : DMIXM and Projections 0.551D-01 0.101D+00 :DIRP : |BROYD|= 0.100D-03 |PRATT|= 0.133D-03 ANGLE= 93.2 DEGREES :DIRB : |BROYD|= 0.232D-03 |PRATT|= 0.648D-03 ANGLE= 56.1 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7300904 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666953 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058037 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189198 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435360 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548866 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.031 0.000 0.000 49.031 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.714 0.000 0.000 127.714 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.031 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.714 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.031000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.714000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE638:638. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51511E+00 :EFG001: EFG = 1.55227 *10**21 V / m**2 V20 TOT/SRF= 1.34430 -0.07451 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77613 0.00000 0.00000 -0.77613 0.00000 0.00000 0.00000 -0.77613 0.00000 0.00000 -0.77613 0.00000 0.00000 0.00000 1.55227 0.00000 0.00000 1.55227 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.47493 *10**21 V / m**2 V20 TOT/SRF= -0.41130 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23746 0.00000 0.00000 0.23746 0.00000 0.00000 0.00000 0.23746 0.00000 0.00000 0.23746 0.00000 0.00000 0.00000 -0.47493 0.00000 0.00000 -0.47493 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66619E+00 :EFG003: EFG = 1.22792 *10**21 V / m**2 V20 TOT/SRF= 1.06341 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61396 0.00000 0.00000 -0.61396 0.00000 0.00000 0.00000 -0.61396 0.00000 0.00000 -0.61396 0.00000 0.00000 0.00000 1.22792 0.00000 0.00000 1.22792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.11500 *10**21 V / m**2 V20 TOT/SRF= 0.96562 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55750 0.00000 0.00000 -0.55750 0.00000 0.00000 0.00000 -0.55750 0.00000 0.00000 -0.55750 0.00000 0.00000 0.00000 1.11500 0.00000 0.00000 1.11500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.345 0.000 0.000 448.345 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.601 0.000 0.000 919.601 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683104E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683104E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2807402E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2807402E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748362E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748362E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125722E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125722E-02 :DEN : DENSITY INTEGRALS = -15949.673172 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39672 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84267 v5,v5c,v5x -1.21116 -0.39672 -0.81444 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00377 -0.64519 v5,v5c,v5x 0.35859 1.00377 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187475 -3.3187475 -3.3136426 -3.3136426 -3.3046802 :EIG00006: -3.3035326 -1.6915255 -1.6740853 -0.7679151 -0.6603043 :EIG00011: -0.5032070 -0.5032070 -0.4785050 -0.4681822 -0.4681822 :EIG00016: -0.3798139 -0.2203205 -0.1125603 0.2689364 0.3085457 :EIG00021: 0.3146382 0.3306043 0.3306043 0.3435347 0.3435347 :EIG00026: 0.3572548 0.4007668 0.4064295 0.4064295 0.4521571 :EIG00031: 0.4521571 0.5172119 0.5502029 0.5810255 0.5851497 :EIG00036: 0.5851497 0.6049704 0.7367600 0.7877030 0.8006933 :EIG00041: 0.8006933 0.8124349 0.8750022 0.8801020 0.8892804 :EIG00046: 0.8892804 0.8987992 0.8987992 0.9006161 0.9022631 :EIG00051: 0.9106279 0.9106279 0.9147634 0.9194176 0.9239835 :EIG00056: 0.9239835 0.9550392 0.9734407 1.0000605 1.0323641 :EIG00061: 1.0557344 1.0892050 1.1239450 1.1239450 1.1247736 :EIG00066: 1.1299625 1.1299625 1.2249152 1.2981067 1.2981067 :EIG00071: 1.3101848 1.3895508 1.4508562 1.4508562 1.4801998 :EIG00076: 1.5034354 1.5182752 1.5730629 1.6779420 1.6779420 :EIG00081: 1.7019364 1.7509307 1.7509307 1.9063356 1.9476856 :EIG00086: 1.9476856 1.9626592 1.9910039 1.9910039 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383743 0.448726 2.00000000 :BAN00029: 29 0.400790 0.452660 2.00000000 :BAN00030: 30 0.424909 0.462879 2.00000000 :BAN00031: 31 0.452157 0.477931 2.00000000 :BAN00032: 32 0.464572 0.523126 2.00000000 :BAN00033: 33 0.491618 0.550203 2.00000000 :BAN00034: 34 0.493043 0.585589 1.99850411 :BAN00035: 35 0.521206 0.585589 1.99712410 :BAN00036: 36 0.530507 0.599399 1.77767050 :BAN00037: 37 0.550636 0.708064 0.12107188 :BAN00038: 38 0.552141 0.738328 0.10562941 :BAN00039: 39 0.627665 0.788766 0.00000000 :BAN00040: 40 0.628091 0.800693 0.00000000 :BAN00041: 41 0.791687 0.876832 0.00000000 :BAN00042: 42 0.812435 0.878027 0.00000000 :BAN00043: 43 0.856647 0.884033 0.00000000 Energy to separate low and high energystates: 0.16499 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08380 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65455 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867345 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1085 0.0247 2.0966 4.2801 0.0000 1.2479 1.2991 1.0867 2.4749 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4007 0.3173 0.4109 6.0181 0.5063 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.801717 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906908 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0984 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4308 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4128 1.6703 0.4120 0.0970 0.4999 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.375367 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418994 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0162 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.300943 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446486 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3483 0.3605 0.3465 0.1566 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.119640 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386799515 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1630562706 = 26.1110909445 sum_i Sigma_oo(i)*n(i)/2= 81.5254675374 *n/2= 81.5128922623 :EORB -0.63941415314 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212640358 Ry :2S 001: 2S -59.140280563 Ry :2PP001: 2P* -50.842220605 Ry :2P 001: 2P -49.924819912 Ry :3S 001: 3S -5.805618293 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.317 0.000 0.000 -399.317 :1S 002: 1S -152.080454651 Ry :2S 002: 2S -11.709625814 Ry :2PP002: 2P* -8.114998770 Ry :2P 002: 2P -8.047683409 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507848513 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.882 0.000 0.000 -791.882 :1S 004: 1S -2844.631922940 Ry :2S 004: 2S -451.616123967 Ry :2PP004: 2P* -425.830423626 Ry :2P 004: 2P -395.465073819 Ry :3S 004: 3S -95.621049609 Ry :3PP004: 3P* -84.755085879 Ry :3P 004: 3P -78.836605635 Ry :3DD004: 3D* -59.814754118 Ry :3D 004: 3D -58.548597124 Ry :4S 004: 4S -18.327208687 Ry :4PP004: 4P* -14.330420334 Ry :4P 004: 4P -13.072683791 Ry :4DD004: 4D* -6.524344617 Ry :4D 004: 4D -6.306242107 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201736 0.000000 14883.120073 14889.321809 :RTO002: 2 12.229306 0.000000 2355.950305 2368.179611 :RTO003: 3 15.205309 0.000000 304.047032 319.252341 :RTO004: 4 321.400048 0.000000 350518.771048 350840.171096 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7204991 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8658186 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059775 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189942 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436816 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7300904 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666953 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058037 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189198 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435360 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006867 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001631 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000569 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001084 :DIS : CHARGE DISTANCE ( 0.0006867 for atom 1 spin 1) 0.0002538 :BIG check (qbig,qrms,qtot) 0.229D-03 0.253D-03 0.254D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73627 DISTAN 0.0001804 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002678 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 243 :INFO : Reduction 0.9882 Expected 0.1011 Next 0.0677 All 0.9770 :INFO : Bounds 0.564D-01 0.200D+00 0.148D+01 0.564D-01 :DIRM : MEMORY 8/8 RESCALE 3.540 RED 0.988 PRED 0.101 NEXT 0.068 :INFO : DMIXM and Projections 0.564D-01 0.677D-01 :DIRP : |BROYD|= 0.471D-03 |PRATT|= 0.135D-03 ANGLE= 65.0 DEGREES :DIRB : |BROYD|= 0.684D-03 |PRATT|= 0.648D-03 ANGLE= 94.3 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301011 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666947 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058149 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189181 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435217 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548869 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.028 0.000 0.000 49.028 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.719 0.000 0.000 127.719 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.028 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.719 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.028000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.719000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE639:639. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51511E+00 :EFG001: EFG = 1.55077 *10**21 V / m**2 V20 TOT/SRF= 1.34300 -0.07454 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77538 0.00000 0.00000 -0.77538 0.00000 0.00000 0.00000 -0.77538 0.00000 0.00000 -0.77538 0.00000 0.00000 0.00000 1.55077 0.00000 0.00000 1.55077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.47053 *10**21 V / m**2 V20 TOT/SRF= -0.40749 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23527 0.00000 0.00000 0.23527 0.00000 0.00000 0.00000 0.23527 0.00000 0.00000 0.23527 0.00000 0.00000 0.00000 -0.47053 0.00000 0.00000 -0.47053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66619E+00 :EFG003: EFG = 1.22708 *10**21 V / m**2 V20 TOT/SRF= 1.06268 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61354 0.00000 0.00000 -0.61354 0.00000 0.00000 0.00000 -0.61354 0.00000 0.00000 -0.61354 0.00000 0.00000 0.00000 1.22708 0.00000 0.00000 1.22708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.12030 *10**21 V / m**2 V20 TOT/SRF= 0.97021 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56015 0.00000 0.00000 -0.56015 0.00000 0.00000 0.00000 -0.56015 0.00000 0.00000 -0.56015 0.00000 0.00000 0.00000 1.12030 0.00000 0.00000 1.12030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.376 0.000 0.000 448.376 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.276 0.000 0.000 919.276 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683002E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683002E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808361E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808361E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748411E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748411E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125604E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125604E-02 :DEN : DENSITY INTEGRALS = -15949.671662 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22506 -0.39673 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22506 -0.84268 v5,v5c,v5x -1.21118 -0.39673 -0.81445 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00378 -0.64519 v5,v5c,v5x 0.35859 1.00378 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187477 -3.3187477 -3.3136428 -3.3136428 -3.3046652 :EIG00006: -3.3035176 -1.6915303 -1.6740902 -0.7679181 -0.6603064 :EIG00011: -0.5032104 -0.5032104 -0.4785090 -0.4681857 -0.4681857 :EIG00016: -0.3798160 -0.2203149 -0.1125523 0.2689363 0.3085510 :EIG00021: 0.3146372 0.3306028 0.3306028 0.3435433 0.3435433 :EIG00026: 0.3572550 0.4007659 0.4064370 0.4064370 0.4521550 :EIG00031: 0.4521550 0.5172236 0.5502012 0.5810342 0.5851565 :EIG00036: 0.5851565 0.6049687 0.7367614 0.7877060 0.8007012 :EIG00041: 0.8007012 0.8124348 0.8750041 0.8800947 0.8892735 :EIG00046: 0.8892735 0.8987919 0.8987919 0.9006089 0.9022578 :EIG00051: 0.9106197 0.9106197 0.9147651 0.9194103 0.9239764 :EIG00056: 0.9239764 0.9550373 0.9734365 1.0000593 1.0323639 :EIG00061: 1.0557324 1.0892074 1.1239457 1.1239457 1.1247743 :EIG00066: 1.1299625 1.1299625 1.2249172 1.2981086 1.2981086 :EIG00071: 1.3101879 1.3895528 1.4508568 1.4508568 1.4802056 :EIG00076: 1.5034434 1.5182783 1.5730636 1.6779444 1.6779444 :EIG00081: 1.7019401 1.7509317 1.7509317 1.9063391 1.9476886 :EIG00086: 1.9476886 1.9626628 1.9910076 1.9910076 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383744 0.448730 2.00000000 :BAN00029: 29 0.400790 0.452660 2.00000000 :BAN00030: 30 0.424909 0.462886 2.00000000 :BAN00031: 31 0.452155 0.477933 2.00000000 :BAN00032: 32 0.464579 0.523138 2.00000000 :BAN00033: 33 0.491623 0.550201 2.00000000 :BAN00034: 34 0.493048 0.585596 1.99850544 :BAN00035: 35 0.521211 0.585596 1.99712663 :BAN00036: 36 0.530513 0.599406 1.77763390 :BAN00037: 37 0.550638 0.708069 0.12108726 :BAN00038: 38 0.552144 0.738329 0.10564677 :BAN00039: 39 0.627668 0.788772 0.00000000 :BAN00040: 40 0.628094 0.800701 0.00000000 :BAN00041: 41 0.791694 0.876826 0.00000000 :BAN00042: 42 0.812435 0.878021 0.00000000 :BAN00043: 43 0.856645 0.884028 0.00000000 Energy to separate low and high energystates: 0.16499 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08381 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65456 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867341 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1085 0.0247 2.0966 4.2801 0.0000 1.2478 1.2991 1.0867 2.4749 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4007 0.3173 0.4109 6.0181 0.5063 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.805886 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906891 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0984 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4308 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4128 1.6703 0.4120 0.0970 0.4999 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.375512 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418996 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0162 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.300997 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446499 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3483 0.3605 0.3465 0.1566 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.119718 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386668420 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1630562706 = 26.1110909445 sum_i Sigma_oo(i)*n(i)/2= 81.5254675374 *n/2= 81.5128922623 :EORB -0.63941415314 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212648536 Ry :2S 001: 2S -59.140282087 Ry :2PP001: 2P* -50.842223211 Ry :2P 001: 2P -49.924822421 Ry :3S 001: 3S -5.805613445 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.365 0.000 0.000 -399.365 :1S 002: 1S -152.080432253 Ry :2S 002: 2S -11.709610152 Ry :2PP002: 2P* -8.114982570 Ry :2P 002: 2P -8.047667232 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507852687 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.601 0.000 0.000 -791.601 :1S 004: 1S -2844.631962458 Ry :2S 004: 2S -451.616157034 Ry :2PP004: 2P* -425.830458089 Ry :2P 004: 2P -395.465107790 Ry :3S 004: 3S -95.621071260 Ry :3PP004: 3P* -84.755108083 Ry :3P 004: 3P -78.836627296 Ry :3DD004: 3D* -59.814777258 Ry :3D 004: 3D -58.548620066 Ry :4S 004: 4S -18.327220940 Ry :4PP004: 4P* -14.330432384 Ry :4P 004: 4P -13.072695480 Ry :4DD004: 4D* -6.524355707 Ry :4D 004: 4D -6.306253082 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201746 0.000000 14883.119912 14889.321658 :RTO002: 2 12.229243 0.000000 2355.950354 2368.179597 :RTO003: 3 15.205315 0.000000 304.047032 319.252347 :RTO004: 4 321.400423 0.000000 350518.773677 350840.174100 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7205091 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8658148 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059601 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189965 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436954 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301011 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666947 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058149 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189181 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435217 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006897 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001356 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000607 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001263 :DIS : CHARGE DISTANCE ( 0.0006897 for atom 1 spin 1) 0.0002531 :BIG check (qbig,qrms,qtot) 0.230D-03 0.253D-03 0.253D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73662 DISTAN 0.0001704 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002735 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 244 :INFO : Reduction 0.9835 Expected 0.0677 Next 0.0388 All 1.0180 :INFO : Bounds 0.554D-01 0.200D+00 0.257D+01 0.554D-01 :DIRM : MEMORY 8/8 RESCALE 3.522 RED 0.983 PRED 0.068 NEXT 0.039 :INFO : DMIXM and Projections 0.554D-01 0.388D-01 :DIRP : |BROYD|= 0.212D-03 |PRATT|= 0.125D-03 ANGLE= 68.4 DEGREES :DIRB : |BROYD|= 0.326D-03 |PRATT|= 0.648D-03 ANGLE= 84.3 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301095 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666948 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058111 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189166 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435227 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548869 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.011 0.000 0.000 49.011 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.675 0.000 0.000 127.675 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.011 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.675 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.011000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.675000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE640:640. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51511E+00 :EFG001: EFG = 1.55336 *10**21 V / m**2 V20 TOT/SRF= 1.34525 -0.07454 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77668 0.00000 0.00000 -0.77668 0.00000 0.00000 0.00000 -0.77668 0.00000 0.00000 -0.77668 0.00000 0.00000 0.00000 1.55336 0.00000 0.00000 1.55336 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.46859 *10**21 V / m**2 V20 TOT/SRF= -0.40581 -0.05010 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23429 0.00000 0.00000 0.23429 0.00000 0.00000 0.00000 0.23429 0.00000 0.00000 0.23429 0.00000 0.00000 0.00000 -0.46859 0.00000 0.00000 -0.46859 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22680 *10**21 V / m**2 V20 TOT/SRF= 1.06244 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61340 0.00000 0.00000 -0.61340 0.00000 0.00000 0.00000 -0.61340 0.00000 0.00000 -0.61340 0.00000 0.00000 0.00000 1.22680 0.00000 0.00000 1.22680 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10419E+00 :EFG004: EFG = 1.12284 *10**21 V / m**2 V20 TOT/SRF= 0.97241 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56142 0.00000 0.00000 -0.56142 0.00000 0.00000 0.00000 -0.56142 0.00000 0.00000 -0.56142 0.00000 0.00000 0.00000 1.12284 0.00000 0.00000 1.12284 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.388 0.000 0.000 448.388 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.957 0.000 0.000 918.957 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683204E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683204E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2809054E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2809054E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748435E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748435E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125541E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125541E-02 :DEN : DENSITY INTEGRALS = -15949.672264 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39673 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21118 -0.39673 -0.81445 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00378 -0.64519 v5,v5c,v5x 0.35859 1.00378 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187466 -3.3187466 -3.3136417 -3.3136417 -3.3046698 :EIG00006: -3.3035222 -1.6915246 -1.6740846 -0.7679137 -0.6603016 :EIG00011: -0.5032048 -0.5032048 -0.4785044 -0.4681802 -0.4681802 :EIG00016: -0.3798119 -0.2203168 -0.1125548 0.2689379 0.3085481 :EIG00021: 0.3146420 0.3306067 0.3306067 0.3435414 0.3435414 :EIG00026: 0.3572565 0.4007660 0.4064354 0.4064354 0.4521594 :EIG00031: 0.4521594 0.5172206 0.5502022 0.5810316 0.5851543 :EIG00036: 0.5851543 0.6049699 0.7367616 0.7877077 0.8006998 :EIG00041: 0.8006998 0.8124383 0.8750047 0.8801020 0.8892805 :EIG00046: 0.8892805 0.8987977 0.8987977 0.9006153 0.9022627 :EIG00051: 0.9106260 0.9106260 0.9147660 0.9194163 0.9239836 :EIG00056: 0.9239836 0.9550415 0.9734415 1.0000632 1.0323677 :EIG00061: 1.0557373 1.0892089 1.1239467 1.1239467 1.1247753 :EIG00066: 1.1299652 1.1299652 1.2249185 1.2981102 1.2981102 :EIG00071: 1.3101904 1.3895537 1.4508573 1.4508573 1.4802051 :EIG00076: 1.5034425 1.5182766 1.5730662 1.6779452 1.6779452 :EIG00081: 1.7019394 1.7509340 1.7509340 1.9063401 1.9476894 :EIG00086: 1.9476894 1.9626641 1.9910084 1.9910084 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383746 0.448729 2.00000000 :BAN00029: 29 0.400790 0.452663 2.00000000 :BAN00030: 30 0.424912 0.462884 2.00000000 :BAN00031: 31 0.452159 0.477933 2.00000000 :BAN00032: 32 0.464577 0.523135 2.00000000 :BAN00033: 33 0.491621 0.550202 2.00000000 :BAN00034: 34 0.493046 0.585594 1.99850537 :BAN00035: 35 0.521210 0.585594 1.99712673 :BAN00036: 36 0.530512 0.599404 1.77765014 :BAN00037: 37 0.550639 0.708068 0.12107888 :BAN00038: 38 0.552144 0.738329 0.10563888 :BAN00039: 39 0.627668 0.788771 0.00000000 :BAN00040: 40 0.628093 0.800700 0.00000000 :BAN00041: 41 0.791693 0.876832 0.00000000 :BAN00042: 42 0.812438 0.878027 0.00000000 :BAN00043: 43 0.856649 0.884033 0.00000000 Energy to separate low and high energystates: 0.16499 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08381 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65455 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867347 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1085 0.0247 2.0966 4.2801 0.0000 1.2478 1.2991 1.0867 2.4749 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3173 0.4109 6.0181 0.5063 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.804225 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906898 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0984 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4308 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4128 1.6703 0.4120 0.0970 0.4999 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.375705 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418996 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0162 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.301026 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446491 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3483 0.3605 0.3465 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.119682 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386570112 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1630562706 = 26.1110909445 sum_i Sigma_oo(i)*n(i)/2= 81.5254675374 *n/2= 81.5128922623 :EORB -0.63941415314 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212651851 Ry :2S 001: 2S -59.140283174 Ry :2PP001: 2P* -50.842224649 Ry :2P 001: 2P -49.924823828 Ry :3S 001: 3S -5.805614069 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.381 0.000 0.000 -399.381 :1S 002: 1S -152.080437108 Ry :2S 002: 2S -11.709615566 Ry :2PP002: 2P* -8.114987934 Ry :2P 002: 2P -8.047672595 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507849934 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.334 0.000 0.000 -791.334 :1S 004: 1S -2844.631958823 Ry :2S 004: 2S -451.616151935 Ry :2PP004: 2P* -425.830453307 Ry :2P 004: 2P -395.465102897 Ry :3S 004: 3S -95.621063816 Ry :3PP004: 3P* -84.755100746 Ry :3P 004: 3P -78.836619869 Ry :3DD004: 3D* -59.814770101 Ry :3D 004: 3D -58.548612872 Ry :4S 004: 4S -18.327213057 Ry :4PP004: 4P* -14.330424567 Ry :4P 004: 4P -13.072687722 Ry :4DD004: 4D* -6.524348121 Ry :4D 004: 4D -6.306245518 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201771 0.000000 14883.119737 14889.321509 :RTO002: 2 12.229269 0.000000 2355.950409 2368.179678 :RTO003: 3 15.205321 0.000000 304.047033 319.252354 :RTO004: 4 321.400288 0.000000 350518.774036 350840.174324 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7205017 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8658210 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059674 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189956 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436865 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301095 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666948 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058111 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189166 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435227 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006892 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001437 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000620 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001205 :DIS : CHARGE DISTANCE ( 0.0006892 for atom 1 spin 1) 0.0002538 :BIG check (qbig,qrms,qtot) 0.230D-03 0.253D-03 0.254D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73680 DISTAN 0.0001656 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002723 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 245 :INFO : Reduction 0.9836 Expected 0.0388 Next 0.0263 All 0.9945 :INFO : Bounds 0.557D-01 0.200D+00 0.380D+01 0.557D-01 :DIRM : MEMORY 8/8 RESCALE 3.507 RED 0.984 PRED 0.039 NEXT 0.026 :INFO : DMIXM and Projections 0.557D-01 0.263D-01 :DIRP : |BROYD|= 0.121D-03 |PRATT|= 0.122D-03 ANGLE= 74.8 DEGREES :DIRB : |BROYD|= 0.205D-03 |PRATT|= 0.648D-03 ANGLE= 90.6 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301133 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666958 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058083 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189155 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435238 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548872 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.007 0.000 0.000 49.007 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.623 0.000 0.000 127.623 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.007 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.623 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.007000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.623000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE641:641. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51511E+00 :EFG001: EFG = 1.55501 *10**21 V / m**2 V20 TOT/SRF= 1.34668 -0.07454 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77751 0.00000 0.00000 -0.77751 0.00000 0.00000 0.00000 -0.77751 0.00000 0.00000 -0.77751 0.00000 0.00000 0.00000 1.55501 0.00000 0.00000 1.55501 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.46750 *10**21 V / m**2 V20 TOT/SRF= -0.40487 -0.05010 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23375 0.00000 0.00000 0.23375 0.00000 0.00000 0.00000 0.23375 0.00000 0.00000 0.23375 0.00000 0.00000 0.00000 -0.46750 0.00000 0.00000 -0.46750 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22667 *10**21 V / m**2 V20 TOT/SRF= 1.06232 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61333 0.00000 0.00000 -0.61333 0.00000 0.00000 0.00000 -0.61333 0.00000 0.00000 -0.61333 0.00000 0.00000 0.00000 1.22667 0.00000 0.00000 1.22667 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10419E+00 :EFG004: EFG = 1.12433 *10**21 V / m**2 V20 TOT/SRF= 0.97370 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56216 0.00000 0.00000 -0.56216 0.00000 0.00000 0.00000 -0.56216 0.00000 0.00000 -0.56216 0.00000 0.00000 0.00000 1.12433 0.00000 0.00000 1.12433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.381 0.000 0.000 448.381 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.816 0.000 0.000 918.816 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683339E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683339E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2809452E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2809452E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748452E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748452E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125506E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125506E-02 :DEN : DENSITY INTEGRALS = -15949.672772 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39673 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21119 -0.39673 -0.81445 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00378 -0.64519 v5,v5c,v5x 0.35859 1.00378 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187442 -3.3187442 -3.3136393 -3.3136393 -3.3046713 :EIG00006: -3.3035237 -1.6915213 -1.6740813 -0.7679115 -0.6602996 :EIG00011: -0.5032017 -0.5032017 -0.4785018 -0.4681771 -0.4681771 :EIG00016: -0.3798097 -0.2203176 -0.1125559 0.2689389 0.3085468 :EIG00021: 0.3146442 0.3306086 0.3306086 0.3435410 0.3435410 :EIG00026: 0.3572575 0.4007676 0.4064350 0.4064350 0.4521614 :EIG00031: 0.4521614 0.5172197 0.5502044 0.5810307 0.5851541 :EIG00036: 0.5851541 0.6049724 0.7367618 0.7877089 0.8006994 :EIG00041: 0.8006994 0.8124404 0.8750061 0.8801063 0.8892848 :EIG00046: 0.8892848 0.8988013 0.8988013 0.9006192 0.9022657 :EIG00051: 0.9106299 0.9106299 0.9147668 0.9194199 0.9239880 :EIG00056: 0.9239880 0.9550438 0.9734447 1.0000652 1.0323700 :EIG00061: 1.0557399 1.0892100 1.1239473 1.1239473 1.1247757 :EIG00066: 1.1299668 1.1299668 1.2249192 1.2981112 1.2981112 :EIG00071: 1.3101917 1.3895543 1.4508578 1.4508578 1.4802054 :EIG00076: 1.5034421 1.5182757 1.5730676 1.6779460 1.6779460 :EIG00081: 1.7019394 1.7509352 1.7509352 1.9063408 1.9476898 :EIG00086: 1.9476898 1.9626648 1.9910091 1.9910091 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383748 0.448729 2.00000000 :BAN00029: 29 0.400791 0.452664 2.00000000 :BAN00030: 30 0.424913 0.462884 2.00000000 :BAN00031: 31 0.452161 0.477934 2.00000000 :BAN00032: 32 0.464577 0.523134 2.00000000 :BAN00033: 33 0.491621 0.550204 2.00000000 :BAN00034: 34 0.493047 0.585593 1.99850470 :BAN00035: 35 0.521210 0.585593 1.99712532 :BAN00036: 36 0.530512 0.599403 1.77766256 :BAN00037: 37 0.550640 0.708068 0.12107340 :BAN00038: 38 0.552145 0.738329 0.10563401 :BAN00039: 39 0.627669 0.788772 0.00000000 :BAN00040: 40 0.628094 0.800699 0.00000000 :BAN00041: 41 0.791693 0.876837 0.00000000 :BAN00042: 42 0.812440 0.878030 0.00000000 :BAN00043: 43 0.856652 0.884037 0.00000000 Energy to separate low and high energystates: 0.16499 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08381 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65455 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867342 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1085 0.0247 2.0966 4.2801 0.0000 1.2478 1.2991 1.0867 2.4749 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3173 0.4109 6.0181 0.5063 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.803160 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906905 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0984 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4308 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4128 1.6703 0.4120 0.0970 0.4999 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.375835 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418997 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0162 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.301036 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446485 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3483 0.3605 0.3465 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.119654 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386483906 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1630562706 = 26.1110909445 sum_i Sigma_oo(i)*n(i)/2= 81.5254675374 *n/2= 81.5128922623 :EORB -0.63941415314 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212651750 Ry :2S 001: 2S -59.140281876 Ry :2PP001: 2P* -50.842223535 Ry :2P 001: 2P -49.924822698 Ry :3S 001: 3S -5.805612872 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.379 0.000 0.000 -399.379 :1S 002: 1S -152.080440710 Ry :2S 002: 2S -11.709619090 Ry :2PP002: 2P* -8.114991459 Ry :2P 002: 2P -8.047676118 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507849175 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.217 0.000 0.000 -791.217 :1S 004: 1S -2844.631954594 Ry :2S 004: 2S -451.616147202 Ry :2PP004: 2P* -425.830448684 Ry :2P 004: 2P -395.465098236 Ry :3S 004: 3S -95.621058337 Ry :3PP004: 3P* -84.755095298 Ry :3P 004: 3P -78.836614399 Ry :3DD004: 3D* -59.814764707 Ry :3D 004: 3D -58.548607468 Ry :4S 004: 4S -18.327207915 Ry :4PP004: 4P* -14.330419479 Ry :4P 004: 4P -13.072682697 Ry :4DD004: 4D* -6.524343245 Ry :4D 004: 4D -6.306240665 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201783 0.000000 14883.119627 14889.321411 :RTO002: 2 12.229286 0.000000 2355.950445 2368.179731 :RTO003: 3 15.205325 0.000000 304.047034 319.252360 :RTO004: 4 321.400186 0.000000 350518.774113 350840.174299 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7205062 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8658157 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059744 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189967 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436814 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301133 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666958 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058083 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189155 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435238 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006971 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001516 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000644 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001172 :DIS : CHARGE DISTANCE ( 0.0006971 for atom 1 spin 1) 0.0002575 :BIG check (qbig,qrms,qtot) 0.232D-03 0.257D-03 0.258D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73691 DISTAN 0.0001638 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002731 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 246 :INFO : Reduction 0.9964 Expected 0.0263 Next 0.0248 All 1.0027 :INFO : Bounds 0.556D-01 0.200D+00 0.404D+01 0.556D-01 :DIRM : MEMORY 8/8 RESCALE 3.493 RED 0.996 PRED 0.026 NEXT 0.025 :INFO : DMIXM and Projections 0.556D-01 0.248D-01 :DIRP : |BROYD|= 0.917D-05 |PRATT|= 0.119D-03 ANGLE= 97.5 DEGREES :DIRB : |BROYD|= 0.303D-04 |PRATT|= 0.648D-03 ANGLE= 103.3 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301132 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666969 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058085 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189154 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435226 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548872 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.002 0.000 0.000 49.002 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.599 0.000 0.000 127.599 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.002 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.599 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.002000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.599000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE642:642. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51511E+00 :EFG001: EFG = 1.55474 *10**21 V / m**2 V20 TOT/SRF= 1.34644 -0.07454 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77737 0.00000 0.00000 -0.77737 0.00000 0.00000 0.00000 -0.77737 0.00000 0.00000 -0.77737 0.00000 0.00000 0.00000 1.55474 0.00000 0.00000 1.55474 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.46756 *10**21 V / m**2 V20 TOT/SRF= -0.40492 -0.05010 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23378 0.00000 0.00000 0.23378 0.00000 0.00000 0.00000 0.23378 0.00000 0.00000 0.23378 0.00000 0.00000 0.00000 -0.46756 0.00000 0.00000 -0.46756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22668 *10**21 V / m**2 V20 TOT/SRF= 1.06233 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61334 0.00000 0.00000 -0.61334 0.00000 0.00000 0.00000 -0.61334 0.00000 0.00000 -0.61334 0.00000 0.00000 0.00000 1.22668 0.00000 0.00000 1.22668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10419E+00 :EFG004: EFG = 1.12431 *10**21 V / m**2 V20 TOT/SRF= 0.97368 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56216 0.00000 0.00000 -0.56216 0.00000 0.00000 0.00000 -0.56216 0.00000 0.00000 -0.56216 0.00000 0.00000 0.00000 1.12431 0.00000 0.00000 1.12431 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.363 0.000 0.000 448.363 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.933 0.000 0.000 918.933 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683317E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683317E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2809426E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2809426E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748459E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748459E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125511E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125511E-02 :DEN : DENSITY INTEGRALS = -15949.672618 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39673 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21119 -0.39673 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00378 -0.64519 v5,v5c,v5x 0.35859 1.00378 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187425 -3.3187425 -3.3136376 -3.3136376 -3.3046687 :EIG00006: -3.3035211 -1.6915233 -1.6740832 -0.7679136 -0.6603020 :EIG00011: -0.5032037 -0.5032037 -0.4785034 -0.4681790 -0.4681790 :EIG00016: -0.3798112 -0.2203159 -0.1125542 0.2689386 0.3085484 :EIG00021: 0.3146420 0.3306068 0.3306068 0.3435429 0.3435429 :EIG00026: 0.3572575 0.4007697 0.4064367 0.4064367 0.4521593 :EIG00031: 0.4521593 0.5172218 0.5502062 0.5810322 0.5851562 :EIG00036: 0.5851562 0.6049741 0.7367619 0.7877088 0.8007008 :EIG00041: 0.8007008 0.8124396 0.8750076 0.8801038 0.8892826 :EIG00046: 0.8892826 0.8987995 0.8987995 0.9006172 0.9022641 :EIG00051: 0.9106279 0.9106279 0.9147672 0.9194179 0.9239857 :EIG00056: 0.9239857 0.9550422 0.9734434 1.0000639 1.0323691 :EIG00061: 1.0557381 1.0892100 1.1239474 1.1239474 1.1247751 :EIG00066: 1.1299662 1.1299662 1.2249190 1.2981108 1.2981108 :EIG00071: 1.3101911 1.3895546 1.4508579 1.4508579 1.4802068 :EIG00076: 1.5034435 1.5182766 1.5730669 1.6779465 1.6779465 :EIG00081: 1.7019408 1.7509345 1.7509345 1.9063410 1.9476897 :EIG00086: 1.9476897 1.9626650 1.9910096 1.9910096 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383747 0.448730 2.00000000 :BAN00029: 29 0.400793 0.452663 2.00000000 :BAN00030: 30 0.424912 0.462886 2.00000000 :BAN00031: 31 0.452159 0.477936 2.00000000 :BAN00032: 32 0.464579 0.523136 2.00000000 :BAN00033: 33 0.491622 0.550206 2.00000000 :BAN00034: 34 0.493049 0.585595 1.99850387 :BAN00035: 35 0.521212 0.585595 1.99712328 :BAN00036: 36 0.530513 0.599404 1.77766316 :BAN00037: 37 0.550641 0.708069 0.12107435 :BAN00038: 38 0.552146 0.738330 0.10563534 :BAN00039: 39 0.627671 0.788772 0.00000000 :BAN00040: 40 0.628096 0.800701 0.00000000 :BAN00041: 41 0.791694 0.876834 0.00000000 :BAN00042: 42 0.812440 0.878028 0.00000000 :BAN00043: 43 0.856651 0.884035 0.00000000 Energy to separate low and high energystates: 0.16499 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08381 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65456 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867333 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1085 0.0247 2.0966 4.2801 0.0000 1.2478 1.2991 1.0867 2.4749 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3173 0.4109 6.0181 0.5063 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.803492 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906905 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0984 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4308 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4128 1.6703 0.4120 0.0970 0.4999 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.375831 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418999 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0162 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.301024 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446489 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3483 0.3605 0.3465 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.119651 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386471847 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1630562706 = 26.1110909445 sum_i Sigma_oo(i)*n(i)/2= 81.5254675374 *n/2= 81.5128922623 :EORB -0.63941415314 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212651144 Ry :2S 001: 2S -59.140281166 Ry :2PP001: 2P* -50.842222859 Ry :2P 001: 2P -49.924822019 Ry :3S 001: 3S -5.805610963 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.367 0.000 0.000 -399.367 :1S 002: 1S -152.080439316 Ry :2S 002: 2S -11.709617410 Ry :2PP002: 2P* -8.114989801 Ry :2P 002: 2P -8.047674459 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507851212 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.320 0.000 0.000 -791.320 :1S 004: 1S -2844.631956421 Ry :2S 004: 2S -451.616149241 Ry :2PP004: 2P* -425.830450679 Ry :2P 004: 2P -395.465100246 Ry :3S 004: 3S -95.621060697 Ry :3PP004: 3P* -84.755097644 Ry :3P 004: 3P -78.836616757 Ry :3DD004: 3D* -59.814767029 Ry :3D 004: 3D -58.548609795 Ry :4S 004: 4S -18.327210316 Ry :4PP004: 4P* -14.330421871 Ry :4P 004: 4P -13.072685080 Ry :4DD004: 4D* -6.524345601 Ry :4D 004: 4D -6.306243017 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201773 0.000000 14883.119658 14889.321431 :RTO002: 2 12.229280 0.000000 2355.950446 2368.179726 :RTO003: 3 15.205326 0.000000 304.047034 319.252359 :RTO004: 4 321.400223 0.000000 350518.774105 350840.174328 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7205142 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8658065 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059743 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189990 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436845 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301132 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666969 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058085 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189154 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435226 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007030 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001513 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000661 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001201 :DIS : CHARGE DISTANCE ( 0.0007030 for atom 1 spin 1) 0.0002601 :BIG check (qbig,qrms,qtot) 0.234D-03 0.259D-03 0.260D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73691 DISTAN 0.0001641 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002743 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 247 :INFO : Reduction 1.0032 Expected 0.0248 Next 0.0247 All 1.0044 :INFO : Bounds 0.553D-01 0.200D+00 0.406D+01 0.553D-01 :DIRM : MEMORY 8/8 RESCALE 3.478 RED 1.003 PRED 0.025 NEXT 0.025 :INFO : DMIXM and Projections 0.553D-01 0.247D-01 :DIRP : |BROYD|= 0.879D-05 |PRATT|= 0.119D-03 ANGLE= 41.3 DEGREES :DIRB : |BROYD|= 0.409D-04 |PRATT|= 0.648D-03 ANGLE= 44.7 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301143 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666966 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058081 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189154 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435229 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548870 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.996 0.000 0.000 48.996 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.613 0.000 0.000 127.613 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.996 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.613 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.996000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.613000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE643:643. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51511E+00 :EFG001: EFG = 1.55502 *10**21 V / m**2 V20 TOT/SRF= 1.34669 -0.07454 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77751 0.00000 0.00000 -0.77751 0.00000 0.00000 0.00000 -0.77751 0.00000 0.00000 -0.77751 0.00000 0.00000 0.00000 1.55502 0.00000 0.00000 1.55502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.46756 *10**21 V / m**2 V20 TOT/SRF= -0.40492 -0.05010 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23378 0.00000 0.00000 0.23378 0.00000 0.00000 0.00000 0.23378 0.00000 0.00000 0.23378 0.00000 0.00000 0.00000 -0.46756 0.00000 0.00000 -0.46756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22666 *10**21 V / m**2 V20 TOT/SRF= 1.06232 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61333 0.00000 0.00000 -0.61333 0.00000 0.00000 0.00000 -0.61333 0.00000 0.00000 -0.61333 0.00000 0.00000 0.00000 1.22666 0.00000 0.00000 1.22666 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10419E+00 :EFG004: EFG = 1.12426 *10**21 V / m**2 V20 TOT/SRF= 0.97363 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56213 0.00000 0.00000 -0.56213 0.00000 0.00000 0.00000 -0.56213 0.00000 0.00000 -0.56213 0.00000 0.00000 0.00000 1.12426 0.00000 0.00000 1.12426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.374 0.000 0.000 448.374 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.881 0.000 0.000 918.881 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683326E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683326E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2809457E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2809457E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748454E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748454E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125508E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125508E-02 :DEN : DENSITY INTEGRALS = -15949.672607 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39673 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21119 -0.39673 -0.81445 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00378 -0.64519 v5,v5c,v5x 0.35859 1.00378 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187429 -3.3187429 -3.3136380 -3.3136380 -3.3046704 :EIG00006: -3.3035228 -1.6915228 -1.6740827 -0.7679130 -0.6603012 :EIG00011: -0.5032031 -0.5032031 -0.4785029 -0.4681785 -0.4681785 :EIG00016: -0.3798108 -0.2203164 -0.1125548 0.2689387 0.3085478 :EIG00021: 0.3146427 0.3306073 0.3306073 0.3435421 0.3435421 :EIG00026: 0.3572576 0.4007693 0.4064360 0.4064360 0.4521599 :EIG00031: 0.4521599 0.5172207 0.5502059 0.5810314 0.5851553 :EIG00036: 0.5851553 0.6049738 0.7367618 0.7877086 0.8007002 :EIG00041: 0.8007002 0.8124397 0.8750073 0.8801045 0.8892831 :EIG00046: 0.8892831 0.8987999 0.8987999 0.9006177 0.9022645 :EIG00051: 0.9106284 0.9106284 0.9147670 0.9194184 0.9239863 :EIG00056: 0.9239863 0.9550426 0.9734437 1.0000642 1.0323692 :EIG00061: 1.0557386 1.0892099 1.1239473 1.1239473 1.1247753 :EIG00066: 1.1299663 1.1299663 1.2249190 1.2981109 1.2981109 :EIG00071: 1.3101912 1.3895545 1.4508579 1.4508579 1.4802064 :EIG00076: 1.5034430 1.5182764 1.5730671 1.6779463 1.6779463 :EIG00081: 1.7019404 1.7509347 1.7509347 1.9063409 1.9476897 :EIG00086: 1.9476897 1.9626649 1.9910094 1.9910094 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383747 0.448730 2.00000000 :BAN00029: 29 0.400793 0.452663 2.00000000 :BAN00030: 30 0.424913 0.462885 2.00000000 :BAN00031: 31 0.452160 0.477935 2.00000000 :BAN00032: 32 0.464578 0.523135 2.00000000 :BAN00033: 33 0.491622 0.550206 2.00000000 :BAN00034: 34 0.493048 0.585595 1.99850412 :BAN00035: 35 0.521212 0.585595 1.99712393 :BAN00036: 36 0.530513 0.599404 1.77766525 :BAN00037: 37 0.550641 0.708069 0.12107296 :BAN00038: 38 0.552146 0.738329 0.10563374 :BAN00039: 39 0.627670 0.788772 0.00000000 :BAN00040: 40 0.628095 0.800700 0.00000000 :BAN00041: 41 0.791694 0.876835 0.00000000 :BAN00042: 42 0.812440 0.878029 0.00000000 :BAN00043: 43 0.856651 0.884035 0.00000000 Energy to separate low and high energystates: 0.16499 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08381 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65455 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867337 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1085 0.0247 2.0966 4.2801 0.0000 1.2478 1.2991 1.0867 2.4749 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3173 0.4109 6.0181 0.5063 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.803121 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906905 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0984 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4308 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4128 1.6703 0.4120 0.0970 0.4999 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.375835 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418998 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0162 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.301028 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446488 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3483 0.3605 0.3465 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.119638 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386482333 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1630562706 = 26.1110909445 sum_i Sigma_oo(i)*n(i)/2= 81.5254675374 *n/2= 81.5128922623 :EORB -0.63941415314 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212651546 Ry :2S 001: 2S -59.140281683 Ry :2PP001: 2P* -50.842223358 Ry :2P 001: 2P -49.924822519 Ry :3S 001: 3S -5.805611785 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.377 0.000 0.000 -399.377 :1S 002: 1S -152.080439879 Ry :2S 002: 2S -11.709618110 Ry :2PP002: 2P* -8.114990492 Ry :2P 002: 2P -8.047675150 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507850686 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.273 0.000 0.000 -791.273 :1S 004: 1S -2844.631956700 Ry :2S 004: 2S -451.616149320 Ry :2PP004: 2P* -425.830450800 Ry :2P 004: 2P -395.465100352 Ry :3S 004: 3S -95.621060445 Ry :3PP004: 3P* -84.755097408 Ry :3P 004: 3P -78.836616506 Ry :3DD004: 3D* -59.814766819 Ry :3D 004: 3D -58.548609580 Ry :4S 004: 4S -18.327209843 Ry :4PP004: 4P* -14.330421395 Ry :4P 004: 4P -13.072684597 Ry :4DD004: 4D* -6.524345110 Ry :4D 004: 4D -6.306242523 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201776 0.000000 14883.119646 14889.321423 :RTO002: 2 12.229283 0.000000 2355.950445 2368.179728 :RTO003: 3 15.205326 0.000000 304.047034 319.252360 :RTO004: 4 321.400218 0.000000 350518.774148 350840.174367 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7205095 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8658108 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059742 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189982 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436835 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301143 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666966 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058081 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189154 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435229 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006996 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001516 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000656 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001191 :DIS : CHARGE DISTANCE ( 0.0006996 for atom 1 spin 1) 0.0002590 :BIG check (qbig,qrms,qtot) 0.233D-03 0.258D-03 0.259D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73691 DISTAN 0.0001635 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002730 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 248 :INFO : Reduction 0.9955 Expected 0.0247 Next 0.0249 All 0.9951 :INFO : Bounds 0.556D-01 0.200D+00 0.401D+01 0.556D-01 :DIRM : MEMORY 8/8 RESCALE 3.466 RED 0.996 PRED 0.025 NEXT 0.025 :INFO : DMIXM and Projections 0.556D-01 0.249D-01 :DIRP : |BROYD|= 0.976D-06 |PRATT|= 0.118D-03 ANGLE= 108.7 DEGREES :DIRB : |BROYD|= 0.247D-05 |PRATT|= 0.647D-03 ANGLE= 83.0 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301143 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666965 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058081 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189153 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435229 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548871 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.997 0.000 0.000 48.997 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.608 0.000 0.000 127.608 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.997 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.608 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.997000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.608000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE644:644. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51511E+00 :EFG001: EFG = 1.55503 *10**21 V / m**2 V20 TOT/SRF= 1.34669 -0.07454 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77751 0.00000 0.00000 -0.77751 0.00000 0.00000 0.00000 -0.77751 0.00000 0.00000 -0.77751 0.00000 0.00000 0.00000 1.55503 0.00000 0.00000 1.55503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.46756 *10**21 V / m**2 V20 TOT/SRF= -0.40492 -0.05010 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23378 0.00000 0.00000 0.23378 0.00000 0.00000 0.00000 0.23378 0.00000 0.00000 0.23378 0.00000 0.00000 0.00000 -0.46756 0.00000 0.00000 -0.46756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22666 *10**21 V / m**2 V20 TOT/SRF= 1.06232 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61333 0.00000 0.00000 -0.61333 0.00000 0.00000 0.00000 -0.61333 0.00000 0.00000 -0.61333 0.00000 0.00000 0.00000 1.22666 0.00000 0.00000 1.22666 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10419E+00 :EFG004: EFG = 1.12425 *10**21 V / m**2 V20 TOT/SRF= 0.97363 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56212 0.00000 0.00000 -0.56212 0.00000 0.00000 0.00000 -0.56212 0.00000 0.00000 -0.56212 0.00000 0.00000 0.00000 1.12425 0.00000 0.00000 1.12425 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.374 0.000 0.000 448.374 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.880 0.000 0.000 918.880 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683327E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683327E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2809455E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2809455E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748454E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748454E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125508E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125508E-02 :DEN : DENSITY INTEGRALS = -15949.672606 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39673 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21119 -0.39673 -0.81445 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00378 -0.64519 v5,v5c,v5x 0.35859 1.00378 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187429 -3.3187429 -3.3136380 -3.3136380 -3.3046704 :EIG00006: -3.3035228 -1.6915227 -1.6740827 -0.7679130 -0.6603013 :EIG00011: -0.5032031 -0.5032031 -0.4785029 -0.4681785 -0.4681785 :EIG00016: -0.3798108 -0.2203165 -0.1125548 0.2689387 0.3085478 :EIG00021: 0.3146426 0.3306073 0.3306073 0.3435421 0.3435421 :EIG00026: 0.3572576 0.4007693 0.4064360 0.4064360 0.4521599 :EIG00031: 0.4521599 0.5172207 0.5502059 0.5810314 0.5851553 :EIG00036: 0.5851553 0.6049738 0.7367618 0.7877086 0.8007001 :EIG00041: 0.8007001 0.8124397 0.8750073 0.8801045 0.8892831 :EIG00046: 0.8892831 0.8987999 0.8987999 0.9006177 0.9022645 :EIG00051: 0.9106284 0.9106284 0.9147670 0.9194184 0.9239863 :EIG00056: 0.9239863 0.9550427 0.9734437 1.0000643 1.0323692 :EIG00061: 1.0557387 1.0892099 1.1239473 1.1239473 1.1247753 :EIG00066: 1.1299663 1.1299663 1.2249190 1.2981109 1.2981109 :EIG00071: 1.3101912 1.3895545 1.4508579 1.4508579 1.4802064 :EIG00076: 1.5034430 1.5182763 1.5730671 1.6779463 1.6779463 :EIG00081: 1.7019403 1.7509346 1.7509346 1.9063409 1.9476897 :EIG00086: 1.9476897 1.9626649 1.9910094 1.9910094 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383747 0.448729 2.00000000 :BAN00029: 29 0.400793 0.452663 2.00000000 :BAN00030: 30 0.424913 0.462885 2.00000000 :BAN00031: 31 0.452160 0.477935 2.00000000 :BAN00032: 32 0.464578 0.523135 2.00000000 :BAN00033: 33 0.491622 0.550206 2.00000000 :BAN00034: 34 0.493048 0.585595 1.99850413 :BAN00035: 35 0.521212 0.585595 1.99712394 :BAN00036: 36 0.530513 0.599404 1.77766528 :BAN00037: 37 0.550641 0.708069 0.12107293 :BAN00038: 38 0.552146 0.738329 0.10563371 :BAN00039: 39 0.627670 0.788772 0.00000000 :BAN00040: 40 0.628095 0.800700 0.00000000 :BAN00041: 41 0.791694 0.876835 0.00000000 :BAN00042: 42 0.812440 0.878029 0.00000000 :BAN00043: 43 0.856651 0.884035 0.00000000 Energy to separate low and high energystates: 0.16499 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08381 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65455 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867337 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1085 0.0247 2.0966 4.2801 0.0000 1.2478 1.2991 1.0867 2.4749 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3173 0.4109 6.0181 0.5063 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.803112 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906905 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0984 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4308 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4128 1.6703 0.4120 0.0970 0.4999 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.375835 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418998 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0162 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.301028 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446487 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3483 0.3605 0.3465 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.119637 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386482997 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1630562706 = 26.1110909445 sum_i Sigma_oo(i)*n(i)/2= 81.5254675374 *n/2= 81.5128922623 :EORB -0.63941415314 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212651522 Ry :2S 001: 2S -59.140281650 Ry :2PP001: 2P* -50.842223325 Ry :2P 001: 2P -49.924822487 Ry :3S 001: 3S -5.805611790 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.377 0.000 0.000 -399.377 :1S 002: 1S -152.080439879 Ry :2S 002: 2S -11.709618111 Ry :2PP002: 2P* -8.114990492 Ry :2P 002: 2P -8.047675151 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507850813 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.272 0.000 0.000 -791.272 :1S 004: 1S -2844.631956744 Ry :2S 004: 2S -451.616149349 Ry :2PP004: 2P* -425.830450832 Ry :2P 004: 2P -395.465100383 Ry :3S 004: 3S -95.621060449 Ry :3PP004: 3P* -84.755097413 Ry :3P 004: 3P -78.836616510 Ry :3DD004: 3D* -59.814766826 Ry :3D 004: 3D -58.548609586 Ry :4S 004: 4S -18.327209825 Ry :4PP004: 4P* -14.330421377 Ry :4P 004: 4P -13.072684578 Ry :4DD004: 4D* -6.524345090 Ry :4D 004: 4D -6.306242503 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201777 0.000000 14883.119645 14889.321422 :RTO002: 2 12.229283 0.000000 2355.950445 2368.179728 :RTO003: 3 15.205326 0.000000 304.047034 319.252360 :RTO004: 4 321.400217 0.000000 350518.774157 350840.174374 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7205093 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8658108 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059742 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189984 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436834 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301143 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666965 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058081 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189153 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435229 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006996 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001515 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000658 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001190 :DIS : CHARGE DISTANCE ( 0.0006996 for atom 1 spin 1) 0.0002590 :BIG check (qbig,qrms,qtot) 0.233D-03 0.258D-03 0.259D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73691 DISTAN 0.0001635 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002730 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.346D+01 :INFO : Number of Memory Steps 8 Skipping 249 :INFO : Reduction 1.0001 Expected 0.0249 Next 0.0200 All 1.0000 :INFO : Bounds 0.556D-01 0.200D+00 0.499D+01 0.556D-01 :DIRM : MEMORY 8/8 RESCALE 3.459 RED 1.000 PRED 0.025 NEXT 0.020 :INFO : DMIXM and Projections 0.556D-01 0.200D-01 :DIRP : |BROYD|= 0.223D-04 |PRATT|= 0.118D-03 ANGLE= 68.3 DEGREES :DIRB : |BROYD|= 0.664D-04 |PRATT|= 0.647D-03 ANGLE= 107.2 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301074 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666985 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058087 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189174 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435217 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548871 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.997 0.000 0.000 48.997 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.608 0.000 0.000 127.608 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.997 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.608 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.997000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.608000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE645:645. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51511E+00 :EFG001: EFG = 1.55455 *10**21 V / m**2 V20 TOT/SRF= 1.34628 -0.07454 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77727 0.00000 0.00000 -0.77727 0.00000 0.00000 0.00000 -0.77727 0.00000 0.00000 -0.77727 0.00000 0.00000 0.00000 1.55455 0.00000 0.00000 1.55455 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.46763 *10**21 V / m**2 V20 TOT/SRF= -0.40498 -0.05010 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23382 0.00000 0.00000 0.23382 0.00000 0.00000 0.00000 0.23382 0.00000 0.00000 0.23382 0.00000 0.00000 0.00000 -0.46763 0.00000 0.00000 -0.46763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22666 *10**21 V / m**2 V20 TOT/SRF= 1.06232 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61333 0.00000 0.00000 -0.61333 0.00000 0.00000 0.00000 -0.61333 0.00000 0.00000 -0.61333 0.00000 0.00000 0.00000 1.22666 0.00000 0.00000 1.22666 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10419E+00 :EFG004: EFG = 1.12429 *10**21 V / m**2 V20 TOT/SRF= 0.97366 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56215 0.00000 0.00000 -0.56215 0.00000 0.00000 0.00000 -0.56215 0.00000 0.00000 -0.56215 0.00000 0.00000 0.00000 1.12429 0.00000 0.00000 1.12429 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.402 0.000 0.000 448.402 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.862 0.000 0.000 918.862 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683271E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683271E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2809438E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2809438E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748466E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748466E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125515E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125515E-02 :DEN : DENSITY INTEGRALS = -15949.672753 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39673 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21119 -0.39673 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00378 -0.64519 v5,v5c,v5x 0.35859 1.00378 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187427 -3.3187427 -3.3136378 -3.3136378 -3.3046682 :EIG00006: -3.3035205 -1.6915233 -1.6740833 -0.7679116 -0.6602989 :EIG00011: -0.5032035 -0.5032035 -0.4785034 -0.4681790 -0.4681790 :EIG00016: -0.3798105 -0.2203165 -0.1125547 0.2689394 0.3085483 :EIG00021: 0.3146442 0.3306087 0.3306087 0.3435427 0.3435427 :EIG00026: 0.3572583 0.4007691 0.4064364 0.4064364 0.4521619 :EIG00031: 0.4521619 0.5172217 0.5502058 0.5810324 0.5851561 :EIG00036: 0.5851561 0.6049737 0.7367623 0.7877086 0.8007008 :EIG00041: 0.8007008 0.8124394 0.8750071 0.8801040 0.8892825 :EIG00046: 0.8892825 0.8987993 0.8987993 0.9006170 0.9022641 :EIG00051: 0.9106277 0.9106277 0.9147668 0.9194180 0.9239857 :EIG00056: 0.9239857 0.9550424 0.9734433 1.0000642 1.0323691 :EIG00061: 1.0557383 1.0892100 1.1239474 1.1239474 1.1247759 :EIG00066: 1.1299662 1.1299662 1.2249194 1.2981112 1.2981112 :EIG00071: 1.3101916 1.3895544 1.4508578 1.4508578 1.4802062 :EIG00076: 1.5034428 1.5182768 1.5730672 1.6779464 1.6779464 :EIG00081: 1.7019402 1.7509352 1.7509352 1.9063408 1.9476900 :EIG00086: 1.9476900 1.9626650 1.9910092 1.9910092 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383748 0.448730 2.00000000 :BAN00029: 29 0.400793 0.452665 2.00000000 :BAN00030: 30 0.424914 0.462886 2.00000000 :BAN00031: 31 0.452162 0.477935 2.00000000 :BAN00032: 32 0.464578 0.523136 2.00000000 :BAN00033: 33 0.491623 0.550206 2.00000000 :BAN00034: 34 0.493049 0.585595 1.99850430 :BAN00035: 35 0.521212 0.585595 1.99712432 :BAN00036: 36 0.530514 0.599405 1.77765855 :BAN00037: 37 0.550640 0.708069 0.12107607 :BAN00038: 38 0.552146 0.738330 0.10563676 :BAN00039: 39 0.627670 0.788772 0.00000000 :BAN00040: 40 0.628096 0.800701 0.00000000 :BAN00041: 41 0.791694 0.876834 0.00000000 :BAN00042: 42 0.812439 0.878028 0.00000000 :BAN00043: 43 0.856651 0.884035 0.00000000 Energy to separate low and high energystates: 0.16499 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08381 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65456 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867331 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1085 0.0247 2.0966 4.2801 0.0000 1.2478 1.2991 1.0867 2.4749 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3173 0.4109 6.0181 0.5063 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.803705 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906905 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0984 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4308 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4128 1.6703 0.4120 0.0970 0.4999 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.375794 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418991 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0162 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.301041 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446492 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3483 0.3605 0.3465 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.119664 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386440334 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1630562706 = 26.1110909445 sum_i Sigma_oo(i)*n(i)/2= 81.5254675374 *n/2= 81.5128922623 :EORB -0.63941415314 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212648465 Ry :2S 001: 2S -59.140279642 Ry :2PP001: 2P* -50.842221178 Ry :2P 001: 2P -49.924820352 Ry :3S 001: 3S -5.805610864 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.405 0.000 0.000 -399.405 :1S 002: 1S -152.080438172 Ry :2S 002: 2S -11.709617198 Ry :2PP002: 2P* -8.114989514 Ry :2P 002: 2P -8.047674176 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507845259 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.258 0.000 0.000 -791.258 :1S 004: 1S -2844.631955261 Ry :2S 004: 2S -451.616148336 Ry :2PP004: 2P* -425.830449717 Ry :2P 004: 2P -395.465099304 Ry :3S 004: 3S -95.621060282 Ry :3PP004: 3P* -84.755097205 Ry :3P 004: 3P -78.836616342 Ry :3DD004: 3D* -59.814766548 Ry :3D 004: 3D -58.548609323 Ry :4S 004: 4S -18.327210337 Ry :4PP004: 4P* -14.330421900 Ry :4P 004: 4P -13.072685124 Ry :4DD004: 4D* -6.524345664 Ry :4D 004: 4D -6.306243084 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201775 0.000000 14883.119649 14889.321424 :RTO002: 2 12.229279 0.000000 2355.950459 2368.179738 :RTO003: 3 15.205314 0.000000 304.047030 319.252344 :RTO004: 4 321.400270 0.000000 350518.773758 350840.174028 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7205250 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8658053 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059745 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189912 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436878 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301074 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666985 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058087 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189174 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435217 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007051 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001515 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000573 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001234 :DIS : CHARGE DISTANCE ( 0.0007051 for atom 1 spin 1) 0.0002593 :BIG check (qbig,qrms,qtot) 0.235D-03 0.259D-03 0.259D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73692 DISTAN 0.0001628 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002746 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 250 :INFO : Reduction 1.0007 Expected 0.0200 Next 0.2303 All 1.0054 :INFO : Bounds 0.553D-01 0.200D+00 0.434D+00 0.553D-01 :DIRM : MEMORY 8/8 RESCALE 4.254 RED 1.001 PRED 0.020 NEXT 0.230 :INFO : DMIXM and Projections 0.553D-01 0.230D+00 :DIRP : |BROYD|= 0.200D-02 |PRATT|= 0.144D-03 ANGLE= 36.2 DEGREES :DIRB : |BROYD|= 0.747D-02 |PRATT|= 0.653D-03 ANGLE= 41.6 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303407 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666461 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057305 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189126 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435404 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548870 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.997 0.000 0.000 48.997 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.604 0.000 0.000 127.604 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.997 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.604 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.997000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.604000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE646:646. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51502E+00 :EFG001: EFG = 1.60674 *10**21 V / m**2 V20 TOT/SRF= 1.39148 -0.07439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80337 0.00000 0.00000 -0.80337 0.00000 0.00000 0.00000 -0.80337 0.00000 0.00000 -0.80337 0.00000 0.00000 0.00000 1.60674 0.00000 0.00000 1.60674 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33855E+00 :EFG002: EFG = -0.46740 *10**21 V / m**2 V20 TOT/SRF= -0.40478 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23370 0.00000 0.00000 0.23370 0.00000 0.00000 0.00000 0.23370 0.00000 0.00000 0.23370 0.00000 0.00000 0.00000 -0.46740 0.00000 0.00000 -0.46740 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66630E+00 :EFG003: EFG = 1.22312 *10**21 V / m**2 V20 TOT/SRF= 1.05925 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61156 0.00000 0.00000 -0.61156 0.00000 0.00000 0.00000 -0.61156 0.00000 0.00000 -0.61156 0.00000 0.00000 0.00000 1.22312 0.00000 0.00000 1.22312 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10425E+00 :EFG004: EFG = 1.11671 *10**21 V / m**2 V20 TOT/SRF= 0.96710 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55836 0.00000 0.00000 -0.55836 0.00000 0.00000 0.00000 -0.55836 0.00000 0.00000 -0.55836 0.00000 0.00000 0.00000 1.11671 0.00000 0.00000 1.11671 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.100 0.000 0.000 450.100 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 912.517 0.000 0.000 912.517 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685016E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685016E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815515E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815515E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747862E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747862E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125153E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125153E-02 :DEN : DENSITY INTEGRALS = -15949.667382 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22517 -0.39677 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61751 0.22517 -0.84268 v5,v5c,v5x -1.21123 -0.39677 -0.81446 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00381 -0.64521 v5,v5c,v5x 0.35860 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3188027 -3.3188027 -3.3136978 -3.3136978 -3.3049569 :EIG00006: -3.3038095 -1.6914607 -1.6740232 -0.7678388 -0.6602119 :EIG00011: -0.5031375 -0.5031375 -0.4784498 -0.4681168 -0.4681168 :EIG00016: -0.3797595 -0.2203835 -0.1126276 0.2689610 0.3084650 :EIG00021: 0.3147247 0.3306705 0.3306705 0.3434242 0.3434242 :EIG00026: 0.3572710 0.4007208 0.4063473 0.4063473 0.4522315 :EIG00031: 0.4522315 0.5170349 0.5501770 0.5808974 0.5850122 :EIG00036: 0.5850122 0.6049331 0.7367545 0.7876717 0.8005999 :EIG00041: 0.8005999 0.8124492 0.8749699 0.8801740 0.8893425 :EIG00046: 0.8893425 0.8988446 0.8988446 0.9006654 0.9023016 :EIG00051: 0.9106775 0.9106775 0.9147418 0.9194727 0.9240441 :EIG00056: 0.9240441 0.9550932 0.9734641 1.0001068 1.0323768 :EIG00061: 1.0557981 1.0891919 1.1239485 1.1239485 1.1247912 :EIG00066: 1.1299839 1.1299839 1.2249170 1.2981154 1.2981154 :EIG00071: 1.3101929 1.3895470 1.4508520 1.4508520 1.4801472 :EIG00076: 1.5033834 1.5182465 1.5730922 1.6779191 1.6779191 :EIG00081: 1.7018855 1.7509559 1.7509559 1.9063261 1.9476859 :EIG00086: 1.9476859 1.9626537 1.9909787 1.9909787 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383775 0.448655 2.00000000 :BAN00029: 29 0.400744 0.452702 2.00000000 :BAN00030: 30 0.424947 0.462759 2.00000000 :BAN00031: 31 0.452231 0.477843 2.00000000 :BAN00032: 32 0.464448 0.522946 2.00000000 :BAN00033: 33 0.491534 0.550177 2.00000000 :BAN00034: 34 0.492932 0.585455 1.99853468 :BAN00035: 35 0.521100 0.585455 1.99720389 :BAN00036: 36 0.530383 0.599291 1.77811806 :BAN00037: 37 0.550606 0.708003 0.12080855 :BAN00038: 38 0.552088 0.738317 0.10533482 :BAN00039: 39 0.627574 0.788698 0.00000000 :BAN00040: 40 0.627999 0.800600 0.00000000 :BAN00041: 41 0.791603 0.876898 0.00000000 :BAN00042: 42 0.812449 0.878075 0.00000000 :BAN00043: 43 0.856665 0.884067 0.00000000 Energy to separate low and high energystates: 0.16492 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08369 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65443 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868094 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1092 0.0247 2.0966 4.2801 0.0000 1.2485 1.2987 1.0863 2.4758 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2712 0.0904 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4007 0.3173 0.4108 6.0188 0.5062 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.736450 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906850 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0984 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3345 0.0014 -1.4306 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4128 1.6702 0.4120 0.0970 0.4998 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.376291 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418887 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3699 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.301586 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446336 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3482 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.117527 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.388595954 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1630562706 = 26.1110909445 sum_i Sigma_oo(i)*n(i)/2= 81.5254675374 *n/2= 81.5128922623 :EORB -0.63941415314 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212763961 Ry :2S 001: 2S -59.140410507 Ry :2PP001: 2P* -50.842350333 Ry :2P 001: 2P -49.924949662 Ry :3S 001: 3S -5.805748813 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.047 0.000 0.000 -401.047 :1S 002: 1S -152.080525803 Ry :2S 002: 2S -11.709718426 Ry :2PP002: 2P* -8.115089926 Ry :2P 002: 2P -8.047774610 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507787138 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 785.632 0.000 0.000 -785.632 :1S 004: 1S -2844.632016714 Ry :2S 004: 2S -451.616181026 Ry :2PP004: 2P* -425.830488505 Ry :2P 004: 2P -395.465135938 Ry :3S 004: 3S -95.621045299 Ry :3PP004: 3P* -84.755084505 Ry :3P 004: 3P -78.836601476 Ry :3DD004: 3D* -59.814757619 Ry :3D 004: 3D -58.548599590 Ry :4S 004: 4S -18.327162028 Ry :4PP004: 4P* -14.330373085 Ry :4P 004: 4P -13.072635241 Ry :4DD004: 4D* -6.524294258 Ry :4D 004: 4D -6.306191352 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202201 0.000000 14883.118509 14889.320710 :RTO002: 2 12.229723 0.000000 2355.950429 2368.180152 :RTO003: 3 15.205339 0.000000 304.047067 319.252406 :RTO004: 4 321.399776 0.000000 350518.780924 350840.180700 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196291 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665677 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059193 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188874 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435324 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303407 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666461 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057305 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189126 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435404 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000770 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001692 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000418 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000451 :DIS : CHARGE DISTANCE ( 0.0001692 for atom 2 spin 1) 0.0000833 :BIG check (qbig,qrms,qtot) 0.564D-04 0.692D-04 0.833D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73735 DISTAN 0.0000918 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0000467 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 251 :INFO : Reduction 0.4164 Expected 0.2303 Next 0.9967 All 0.2010 :INFO : Bounds 0.111D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.832 RED 0.416 PRED 0.230 NEXT 0.997 :INFO : DMIXM and Projections 0.100D+00 0.997D+00 :DIRP : |BROYD|= 0.134D-03 |PRATT|= 0.133D-03 ANGLE= 11.6 DEGREES :DIRB : |BROYD|= 0.255D-03 |PRATT|= 0.237D-03 ANGLE= 24.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303261 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666389 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057485 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189101 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435395 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549058 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.053 0.000 0.000 49.053 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 126.885 0.000 0.000 126.885 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.053 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 126.885 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.053000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 126.885000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE647:647. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51503E+00 :EFG001: EFG = 1.60793 *10**21 V / m**2 V20 TOT/SRF= 1.39251 -0.07436 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80397 0.00000 0.00000 -0.80397 0.00000 0.00000 0.00000 -0.80397 0.00000 0.00000 -0.80397 0.00000 0.00000 0.00000 1.60793 0.00000 0.00000 1.60793 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33856E+00 :EFG002: EFG = -0.46747 *10**21 V / m**2 V20 TOT/SRF= -0.40484 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23374 0.00000 0.00000 0.23374 0.00000 0.00000 0.00000 0.23374 0.00000 0.00000 0.23374 0.00000 0.00000 0.00000 -0.46747 0.00000 0.00000 -0.46747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66629E+00 :EFG003: EFG = 1.22321 *10**21 V / m**2 V20 TOT/SRF= 1.05933 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61160 0.00000 0.00000 -0.61160 0.00000 0.00000 0.00000 -0.61160 0.00000 0.00000 -0.61160 0.00000 0.00000 0.00000 1.22321 0.00000 0.00000 1.22321 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10424E+00 :EFG004: EFG = 1.11715 *10**21 V / m**2 V20 TOT/SRF= 0.96748 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55857 0.00000 0.00000 -0.55857 0.00000 0.00000 0.00000 -0.55857 0.00000 0.00000 -0.55857 0.00000 0.00000 0.00000 1.11715 0.00000 0.00000 1.11715 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.098 0.000 0.000 450.098 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 913.767 0.000 0.000 913.767 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685205E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685205E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815591E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815591E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747918E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747918E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125198E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125198E-02 :DEN : DENSITY INTEGRALS = -15949.668104 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22516 -0.39675 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61753 0.22516 -0.84268 v5,v5c,v5x -1.21121 -0.39675 -0.81446 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00381 -0.64521 v5,v5c,v5x 0.35860 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187912 -3.3187912 -3.3136863 -3.3136863 -3.3049543 :EIG00006: -3.3038070 -1.6914678 -1.6740297 -0.7678505 -0.6602277 :EIG00011: -0.5031458 -0.5031458 -0.4784555 -0.4681242 -0.4681242 :EIG00016: -0.3797666 -0.2203730 -0.1126151 0.2689602 0.3084739 :EIG00021: 0.3147115 0.3306596 0.3306596 0.3434315 0.3434315 :EIG00026: 0.3572711 0.4007332 0.4063553 0.4063553 0.4522177 :EIG00031: 0.4522177 0.5170390 0.5501897 0.5809022 0.5850194 :EIG00036: 0.5850194 0.6049455 0.7367580 0.7876723 0.8006072 :EIG00041: 0.8006072 0.8124476 0.8749811 0.8801652 0.8893359 :EIG00046: 0.8893359 0.8988408 0.8988408 0.9006611 0.9022988 :EIG00051: 0.9106730 0.9106730 0.9147453 0.9194673 0.9240373 :EIG00056: 0.9240373 0.9550877 0.9734601 1.0001019 1.0323734 :EIG00061: 1.0557906 1.0891909 1.1239507 1.1239507 1.1247902 :EIG00066: 1.1299814 1.1299814 1.2249155 1.2981154 1.2981154 :EIG00071: 1.3101889 1.3895509 1.4508554 1.4508554 1.4801562 :EIG00076: 1.5033911 1.5182538 1.5730901 1.6779215 1.6779215 :EIG00081: 1.7018934 1.7509530 1.7509530 1.9063276 1.9476868 :EIG00086: 1.9476868 1.9626535 1.9909819 1.9909819 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383768 0.448660 2.00000000 :BAN00029: 29 0.400757 0.452695 2.00000000 :BAN00030: 30 0.424938 0.462765 2.00000000 :BAN00031: 31 0.452218 0.477853 2.00000000 :BAN00032: 32 0.464454 0.522950 2.00000000 :BAN00033: 33 0.491540 0.550190 2.00000000 :BAN00034: 34 0.492939 0.585462 1.99853258 :BAN00035: 35 0.521109 0.585462 1.99719908 :BAN00036: 36 0.530390 0.599296 1.77814144 :BAN00037: 37 0.550615 0.708010 0.12080067 :BAN00038: 38 0.552097 0.738321 0.10532623 :BAN00039: 39 0.627584 0.788703 0.00000000 :BAN00040: 40 0.628009 0.800607 0.00000000 :BAN00041: 41 0.791609 0.876890 0.00000000 :BAN00042: 42 0.812448 0.878070 0.00000000 :BAN00043: 43 0.856663 0.884063 0.00000000 Energy to separate low and high energystates: 0.16493 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08370 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65438 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868172 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1095 0.0247 2.0966 4.2800 0.0000 1.2497 1.2980 1.0876 2.4741 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2712 0.0904 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3173 0.4109 6.0190 0.5062 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.754813 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906764 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0984 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3345 0.0014 -1.4306 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4127 1.6702 0.4120 0.0970 0.4999 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.374712 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418869 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.304339 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446314 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3567 0.2882 0.3481 0.3605 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.109822 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.389611882 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1772810322 = 26.1129575425 sum_i Sigma_oo(i)*n(i)/2= 81.5371900954 *n/2= 81.5440661176 :EORB -0.64190562418 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212749274 Ry :2S 001: 2S -59.140398721 Ry :2PP001: 2P* -50.842338131 Ry :2P 001: 2P -49.924937498 Ry :3S 001: 3S -5.805740317 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.066 0.000 0.000 -401.066 :1S 002: 1S -152.080502372 Ry :2S 002: 2S -11.709696092 Ry :2PP002: 2P* -8.115067492 Ry :2P 002: 2P -8.047752186 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507801020 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 786.729 0.000 0.000 -786.729 :1S 004: 1S -2844.632005926 Ry :2S 004: 2S -451.616174060 Ry :2PP004: 2P* -425.830480713 Ry :2P 004: 2P -395.465128438 Ry :3S 004: 3S -95.621044985 Ry :3PP004: 3P* -84.755083872 Ry :3P 004: 3P -78.836601150 Ry :3DD004: 3D* -59.814756447 Ry :3D 004: 3D -58.548598531 Ry :4S 004: 4S -18.327166670 Ry :4PP004: 4P* -14.330377813 Ry :4P 004: 4P -13.072640140 Ry :4DD004: 4D* -6.524299401 Ry :4D 004: 4D -6.306196546 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200589 0.000000 14883.118541 14889.319129 :RTO002: 2 12.228545 0.000000 2355.950403 2368.178948 :RTO003: 3 15.205336 0.000000 304.047063 319.252398 :RTO004: 4 321.399210 0.000000 350518.780030 350840.179240 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197273 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666460 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058330 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188687 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435101 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303261 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666389 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057485 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189101 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435395 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001143 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000802 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000438 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000459 :DIS : CHARGE DISTANCE ( 0.0001143 for atom 1 spin 1) 0.0000710 :BIG check (qbig,qrms,qtot) 0.381D-04 0.542D-04 0.710D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73731 DISTAN 0.0001046 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001563 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 252 :INFO : Reduction 2.5010 Expected 0.9967 Next 0.3465 All 2.8475 :INFO : Bounds 0.502D-01 0.200D+00 0.289D+00 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.833 RED 2.501 PRED 0.997 NEXT 0.347 :INFO : DMIXM and Projections 0.502D-01 0.347D+00 :DIRP : |BROYD|= 0.894D-04 |PRATT|= 0.755D-04 ANGLE= 99.1 DEGREES :DIRB : |BROYD|= 0.152D-03 |PRATT|= 0.337D-03 ANGLE= 74.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303327 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666414 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057409 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189114 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435400 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552594 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.032 0.000 0.000 49.032 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.038 0.000 0.000 127.038 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.032 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.038 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.032000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.038000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE648:648. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51503E+00 :EFG001: EFG = 1.60705 *10**21 V / m**2 V20 TOT/SRF= 1.39174 -0.07438 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80352 0.00000 0.00000 -0.80352 0.00000 0.00000 0.00000 -0.80352 0.00000 0.00000 -0.80352 0.00000 0.00000 0.00000 1.60705 0.00000 0.00000 1.60705 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33855E+00 :EFG002: EFG = -0.46791 *10**21 V / m**2 V20 TOT/SRF= -0.40522 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23395 0.00000 0.00000 0.23395 0.00000 0.00000 0.00000 0.23395 0.00000 0.00000 0.23395 0.00000 0.00000 0.00000 -0.46791 0.00000 0.00000 -0.46791 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66629E+00 :EFG003: EFG = 1.22323 *10**21 V / m**2 V20 TOT/SRF= 1.05935 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61162 0.00000 0.00000 -0.61162 0.00000 0.00000 0.00000 -0.61162 0.00000 0.00000 -0.61162 0.00000 0.00000 0.00000 1.22323 0.00000 0.00000 1.22323 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10425E+00 :EFG004: EFG = 1.11624 *10**21 V / m**2 V20 TOT/SRF= 0.96670 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55812 0.00000 0.00000 -0.55812 0.00000 0.00000 0.00000 -0.55812 0.00000 0.00000 -0.55812 0.00000 0.00000 0.00000 1.11624 0.00000 0.00000 1.11624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.097 0.000 0.000 450.097 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 913.235 0.000 0.000 913.235 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685080E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685080E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815398E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815398E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747881E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747881E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125191E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125191E-02 :DEN : DENSITY INTEGRALS = -15949.667572 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22516 -0.39676 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61752 0.22516 -0.84268 v5,v5c,v5x -1.21122 -0.39676 -0.81446 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00381 -0.64521 v5,v5c,v5x 0.35860 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187973 -3.3187973 -3.3136925 -3.3136925 -3.3049563 :EIG00006: -3.3038089 -1.6914655 -1.6740277 -0.7678459 -0.6602214 :EIG00011: -0.5031429 -0.5031429 -0.4784537 -0.4681217 -0.4681217 :EIG00016: -0.3797641 -0.2203777 -0.1126207 0.2689602 0.3084699 :EIG00021: 0.3147167 0.3306638 0.3306638 0.3434278 0.3434278 :EIG00026: 0.3572707 0.4007270 0.4063514 0.4063514 0.4522232 :EIG00031: 0.4522232 0.5170367 0.5501832 0.5808997 0.5850156 :EIG00036: 0.5850156 0.6049390 0.7367562 0.7876714 0.8006035 :EIG00041: 0.8006035 0.8124476 0.8749755 0.8801679 0.8893377 :EIG00046: 0.8893377 0.8988415 0.8988415 0.9006619 0.9022992 :EIG00051: 0.9106739 0.9106739 0.9147433 0.9194687 0.9240391 :EIG00056: 0.9240391 0.9550895 0.9734609 1.0001034 1.0323742 :EIG00061: 1.0557933 1.0891909 1.1239494 1.1239494 1.1247904 :EIG00066: 1.1299820 1.1299820 1.2249158 1.2981150 1.2981150 :EIG00071: 1.3101901 1.3895489 1.4508536 1.4508536 1.4801518 :EIG00076: 1.5033875 1.5182506 1.5730905 1.6779200 1.6779200 :EIG00081: 1.7018896 1.7509538 1.7509538 1.9063266 1.9476861 :EIG00086: 1.9476861 1.9626532 1.9909800 1.9909800 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383771 0.448657 2.00000000 :BAN00029: 29 0.400751 0.452697 2.00000000 :BAN00030: 30 0.424941 0.462761 2.00000000 :BAN00031: 31 0.452223 0.477848 2.00000000 :BAN00032: 32 0.464451 0.522947 2.00000000 :BAN00033: 33 0.491537 0.550183 2.00000000 :BAN00034: 34 0.492935 0.585459 1.99853375 :BAN00035: 35 0.521104 0.585459 1.99720176 :BAN00036: 36 0.530387 0.599293 1.77812950 :BAN00037: 37 0.550610 0.708006 0.12080471 :BAN00038: 38 0.552092 0.738319 0.10533027 :BAN00039: 39 0.627579 0.788700 0.00000000 :BAN00040: 40 0.628004 0.800603 0.00000000 :BAN00041: 41 0.791606 0.876892 0.00000000 :BAN00042: 42 0.812448 0.878071 0.00000000 :BAN00043: 43 0.856663 0.884064 0.00000000 Energy to separate low and high energystates: 0.16492 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08369 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65437 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868179 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1095 0.0247 2.0966 4.2800 0.0000 1.2497 1.2980 1.0876 2.4741 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2712 0.0904 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3173 0.4109 6.0190 0.5062 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.755796 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906772 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0984 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3345 0.0014 -1.4306 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4127 1.6702 0.4120 0.0970 0.4999 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.374756 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418859 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.304393 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446313 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2882 0.3481 0.3605 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.109665 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.389669334 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1772810322 = 26.1129575425 sum_i Sigma_oo(i)*n(i)/2= 81.5371900954 *n/2= 81.5440661176 :EORB -0.64190562418 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212756539 Ry :2S 001: 2S -59.140405094 Ry :2PP001: 2P* -50.842344624 Ry :2P 001: 2P -49.924943980 Ry :3S 001: 3S -5.805745122 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.053 0.000 0.000 -401.053 :1S 002: 1S -152.080512546 Ry :2S 002: 2S -11.709705610 Ry :2PP002: 2P* -8.115077071 Ry :2P 002: 2P -8.047761760 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507795533 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 786.259 0.000 0.000 -786.259 :1S 004: 1S -2844.632012250 Ry :2S 004: 2S -451.616178784 Ry :2PP004: 2P* -425.830485782 Ry :2P 004: 2P -395.465133384 Ry :3S 004: 3S -95.621046880 Ry :3PP004: 3P* -84.755085904 Ry :3P 004: 3P -78.836603047 Ry :3DD004: 3D* -59.814758711 Ry :3D 004: 3D -58.548600745 Ry :4S 004: 4S -18.327166132 Ry :4PP004: 4P* -14.330377215 Ry :4P 004: 4P -13.072639440 Ry :4DD004: 4D* -6.524298534 Ry :4D 004: 4D -6.306195647 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200580 0.000000 14883.118571 14889.319150 :RTO002: 2 12.228580 0.000000 2355.950398 2368.178978 :RTO003: 3 15.205331 0.000000 304.047065 319.252396 :RTO004: 4 321.399271 0.000000 350518.780442 350840.179713 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197185 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666527 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058416 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188590 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435088 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303327 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666414 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057409 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189114 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435400 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001055 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000944 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000497 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000496 :DIS : CHARGE DISTANCE ( 0.0001055 for atom 1 spin 1) 0.0000748 :BIG check (qbig,qrms,qtot) 0.352D-04 0.559D-04 0.748D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73728 DISTAN 0.0001075 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001554 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 253 :INFO : Reduction 1.0108 Expected 0.3465 Next 0.1915 All 0.9956 :INFO : Bounds 0.504D-01 0.200D+00 0.522D+00 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 3.814 RED 1.011 PRED 0.347 NEXT 0.191 :INFO : DMIXM and Projections 0.504D-01 0.191D+00 :DIRP : |BROYD|= 0.621D-03 |PRATT|= 0.776D-04 ANGLE= 78.2 DEGREES :DIRB : |BROYD|= 0.109D-02 |PRATT|= 0.337D-03 ANGLE= 105.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7302825 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666179 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057975 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189064 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435369 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552595 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.044 0.000 0.000 49.044 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 126.976 0.000 0.000 126.976 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.044 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 126.976 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.044000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 126.976000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE649:649. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51505E+00 :EFG001: EFG = 1.61267 *10**21 V / m**2 V20 TOT/SRF= 1.39661 -0.07430 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80633 0.00000 0.00000 -0.80633 0.00000 0.00000 0.00000 -0.80633 0.00000 0.00000 -0.80633 0.00000 0.00000 0.00000 1.61267 0.00000 0.00000 1.61267 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.46527 *10**21 V / m**2 V20 TOT/SRF= -0.40293 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23263 0.00000 0.00000 0.23263 0.00000 0.00000 0.00000 0.23263 0.00000 0.00000 0.23263 0.00000 0.00000 0.00000 -0.46527 0.00000 0.00000 -0.46527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66625E+00 :EFG003: EFG = 1.22307 *10**21 V / m**2 V20 TOT/SRF= 1.05921 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61154 0.00000 0.00000 -0.61154 0.00000 0.00000 0.00000 -0.61154 0.00000 0.00000 -0.61154 0.00000 0.00000 0.00000 1.22307 0.00000 0.00000 1.22307 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.12224 *10**21 V / m**2 V20 TOT/SRF= 0.97188 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56112 0.00000 0.00000 -0.56112 0.00000 0.00000 0.00000 -0.56112 0.00000 0.00000 -0.56112 0.00000 0.00000 0.00000 1.12224 0.00000 0.00000 1.12224 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.203 0.000 0.000 450.203 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.903 0.000 0.000 916.903 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685962E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685962E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816688E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816688E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748146E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748146E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125266E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125266E-02 :DEN : DENSITY INTEGRALS = -15949.671244 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22512 -0.39672 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22512 -0.84268 v5,v5c,v5x -1.21119 -0.39672 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00381 -0.64521 v5,v5c,v5x 0.35860 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187655 -3.3187655 -3.3136607 -3.3136607 -3.3049539 :EIG00006: -3.3038065 -1.6914786 -1.6740391 -0.7678711 -0.6602570 :EIG00011: -0.5031594 -0.5031594 -0.4784638 -0.4681356 -0.4681356 :EIG00016: -0.3797783 -0.2203488 -0.1125858 0.2689615 0.3084938 :EIG00021: 0.3146877 0.3306397 0.3306397 0.3434466 0.3434466 :EIG00026: 0.3572736 0.4007600 0.4063728 0.4063728 0.4521921 :EIG00031: 0.4521921 0.5170439 0.5502183 0.5809113 0.5850328 :EIG00036: 0.5850328 0.6049729 0.7367696 0.7876763 0.8006240 :EIG00041: 0.8006240 0.8124488 0.8750081 0.8801525 0.8893285 :EIG00046: 0.8893285 0.8988395 0.8988395 0.9006588 0.9022987 :EIG00051: 0.9106702 0.9106702 0.9147556 0.9194620 0.9240295 :EIG00056: 0.9240295 0.9550797 0.9734562 1.0000951 1.0323700 :EIG00061: 1.0557781 1.0891899 1.1239576 1.1239576 1.1247913 :EIG00066: 1.1299782 1.1299782 1.2249142 1.2981188 1.2981188 :EIG00071: 1.3101827 1.3895623 1.4508656 1.4508656 1.4801773 :EIG00076: 1.5034093 1.5182722 1.5730894 1.6779285 1.6779285 :EIG00081: 1.7019123 1.7509503 1.7509503 1.9063325 1.9476910 :EIG00086: 1.9476910 1.9626548 1.9909911 1.9909911 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383754 0.448671 2.00000000 :BAN00029: 29 0.400784 0.452681 2.00000000 :BAN00030: 30 0.424921 0.462775 2.00000000 :BAN00031: 31 0.452192 0.477872 2.00000000 :BAN00032: 32 0.464467 0.522954 2.00000000 :BAN00033: 33 0.491555 0.550218 2.00000000 :BAN00034: 34 0.492955 0.585475 1.99852973 :BAN00035: 35 0.521126 0.585475 1.99719279 :BAN00036: 36 0.530403 0.599305 1.77820085 :BAN00037: 37 0.550635 0.708025 0.12077706 :BAN00038: 38 0.552115 0.738334 0.10529957 :BAN00039: 39 0.627605 0.788716 0.00000000 :BAN00040: 40 0.628030 0.800624 0.00000000 :BAN00041: 41 0.791625 0.876880 0.00000000 :BAN00042: 42 0.812449 0.878064 0.00000000 :BAN00043: 43 0.856663 0.884062 0.00000000 Energy to separate low and high energystates: 0.16495 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08371 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65439 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868193 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1095 0.0247 2.0966 4.2800 0.0000 1.2498 1.2980 1.0876 2.4741 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3173 0.4109 6.0190 0.5062 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.748561 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906697 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0984 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3345 0.0014 -1.4306 0.0004 -1.9306 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4127 1.6702 0.4120 0.0970 0.4999 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.374275 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418908 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.304053 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446321 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3567 0.2883 0.3481 0.3605 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.110882 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.389430372 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1772810322 = 26.1129575425 sum_i Sigma_oo(i)*n(i)/2= 81.5371900954 *n/2= 81.5440661176 :EORB -0.64190562418 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212715150 Ry :2S 001: 2S -59.140371260 Ry :2PP001: 2P* -50.842309769 Ry :2P 001: 2P -49.924909217 Ry :3S 001: 3S -5.805722824 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.222 0.000 0.000 -401.222 :1S 002: 1S -152.080442705 Ry :2S 002: 2S -11.709640407 Ry :2PP002: 2P* -8.115011444 Ry :2P 002: 2P -8.047696165 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507819948 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.504 0.000 0.000 -789.504 :1S 004: 1S -2844.631962649 Ry :2S 004: 2S -451.616141112 Ry :2PP004: 2P* -425.830445540 Ry :2P 004: 2P -395.465094050 Ry :3S 004: 3S -95.621030229 Ry :3PP004: 3P* -84.755068236 Ry :3P 004: 3P -78.836586375 Ry :3DD004: 3D* -59.814739325 Ry :3D 004: 3D -58.548581723 Ry :4S 004: 4S -18.327167086 Ry :4PP004: 4P* -14.330378585 Ry :4P 004: 4P -13.072641528 Ry :4DD004: 4D* -6.524301776 Ry :4D 004: 4D -6.306199113 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200666 0.000000 14883.118422 14889.319088 :RTO002: 2 12.228332 0.000000 2355.950426 2368.178758 :RTO003: 3 15.205337 0.000000 304.047045 319.252382 :RTO004: 4 321.398880 0.000000 350518.777330 350840.176210 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197253 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666673 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057666 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189079 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435169 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7302825 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666179 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057975 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189064 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435369 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001512 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000306 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000231 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000258 :DIS : CHARGE DISTANCE ( 0.0001512 for atom 1 spin 1) 0.0000577 :BIG check (qbig,qrms,qtot) 0.504D-04 0.559D-04 0.577D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73745 DISTAN 0.0001031 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001641 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 254 :INFO : Reduction 1.0090 Expected 0.1915 Next 0.1171 All 1.0515 :INFO : Bounds 0.479D-01 0.200D+00 0.854D+00 0.479D-01 :DIRM : MEMORY 8/8 RESCALE 3.808 RED 1.009 PRED 0.191 NEXT 0.117 :INFO : DMIXM and Projections 0.479D-01 0.117D+00 :DIRP : |BROYD|= 0.212D-03 |PRATT|= 0.707D-04 ANGLE= 102.8 DEGREES :DIRB : |BROYD|= 0.495D-03 |PRATT|= 0.337D-03 ANGLE= 109.2 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7302507 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666111 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058152 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189124 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435360 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552605 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.981 0.000 0.000 48.981 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.399 0.000 0.000 127.399 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.981 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.399 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.981000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.399000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE650:650. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51504E+00 :EFG001: EFG = 1.61054 *10**21 V / m**2 V20 TOT/SRF= 1.39477 -0.07430 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80527 0.00000 0.00000 -0.80527 0.00000 0.00000 0.00000 -0.80527 0.00000 0.00000 -0.80527 0.00000 0.00000 0.00000 1.61054 0.00000 0.00000 1.61054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.46429 *10**21 V / m**2 V20 TOT/SRF= -0.40208 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23214 0.00000 0.00000 0.23214 0.00000 0.00000 0.00000 0.23214 0.00000 0.00000 0.23214 0.00000 0.00000 0.00000 -0.46429 0.00000 0.00000 -0.46429 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66625E+00 :EFG003: EFG = 1.22312 *10**21 V / m**2 V20 TOT/SRF= 1.05926 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61156 0.00000 0.00000 -0.61156 0.00000 0.00000 0.00000 -0.61156 0.00000 0.00000 -0.61156 0.00000 0.00000 0.00000 1.22312 0.00000 0.00000 1.22312 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.12511 *10**21 V / m**2 V20 TOT/SRF= 0.97437 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56255 0.00000 0.00000 -0.56255 0.00000 0.00000 0.00000 -0.56255 0.00000 0.00000 -0.56255 0.00000 0.00000 0.00000 1.12511 0.00000 0.00000 1.12511 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.270 0.000 0.000 450.270 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.798 0.000 0.000 917.798 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686149E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686149E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816847E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816847E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748276E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748276E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125310E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125310E-02 :DEN : DENSITY INTEGRALS = -15949.672832 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39672 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22511 -0.84268 v5,v5c,v5x -1.21120 -0.39672 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00381 -0.64521 v5,v5c,v5x 0.35860 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187695 -3.3187695 -3.3136647 -3.3136647 -3.3049505 :EIG00006: -3.3038031 -1.6914771 -1.6740374 -0.7678669 -0.6602524 :EIG00011: -0.5031584 -0.5031584 -0.4784624 -0.4681343 -0.4681343 :EIG00016: -0.3797765 -0.2203464 -0.1125820 0.2689636 0.3084971 :EIG00021: 0.3146913 0.3306430 0.3306430 0.3434473 0.3434473 :EIG00026: 0.3572744 0.4007555 0.4063741 0.4063741 0.4521960 :EIG00031: 0.4521960 0.5170442 0.5502133 0.5809135 0.5850326 :EIG00036: 0.5850326 0.6049679 0.7367741 0.7876791 0.8006266 :EIG00041: 0.8006266 0.8124521 0.8750075 0.8801546 0.8893314 :EIG00046: 0.8893314 0.8988436 0.8988436 0.9006629 0.9023024 :EIG00051: 0.9106741 0.9106741 0.9147584 0.9194657 0.9240325 :EIG00056: 0.9240325 0.9550815 0.9734585 1.0000968 1.0323723 :EIG00061: 1.0557787 1.0891901 1.1239592 1.1239592 1.1247951 :EIG00066: 1.1299790 1.1299790 1.2249162 1.2981217 1.2981217 :EIG00071: 1.3101847 1.3895647 1.4508680 1.4508680 1.4801778 :EIG00076: 1.5034109 1.5182756 1.5730920 1.6779297 1.6779297 :EIG00081: 1.7019146 1.7509532 1.7509532 1.9063330 1.9476933 :EIG00086: 1.9476933 1.9626556 1.9909931 1.9909931 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383757 0.448672 2.00000000 :BAN00029: 29 0.400779 0.452685 2.00000000 :BAN00030: 30 0.424924 0.462775 2.00000000 :BAN00031: 31 0.452196 0.477869 2.00000000 :BAN00032: 32 0.464467 0.522954 2.00000000 :BAN00033: 33 0.491557 0.550213 2.00000000 :BAN00034: 34 0.492953 0.585475 1.99853260 :BAN00035: 35 0.521124 0.585475 1.99719927 :BAN00036: 36 0.530404 0.599308 1.77817295 :BAN00037: 37 0.550633 0.708027 0.12078742 :BAN00038: 38 0.552114 0.738338 0.10530776 :BAN00039: 39 0.627603 0.788718 0.00000000 :BAN00040: 40 0.628028 0.800627 0.00000000 :BAN00041: 41 0.791627 0.876882 0.00000000 :BAN00042: 42 0.812452 0.878067 0.00000000 :BAN00043: 43 0.856667 0.884066 0.00000000 Energy to separate low and high energystates: 0.16495 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08371 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65439 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868227 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1095 0.0247 2.0966 4.2800 0.0000 1.2498 1.2980 1.0876 2.4742 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3173 0.4109 6.0191 0.5062 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.750527 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906675 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0984 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3345 0.0014 -1.4305 0.0004 -1.9306 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4127 1.6702 0.4120 0.0970 0.4999 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.373940 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418892 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.304023 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446325 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3567 0.2883 0.3481 0.3605 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.111544 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.389353762 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1772810322 = 26.1129575425 sum_i Sigma_oo(i)*n(i)/2= 81.5371900954 *n/2= 81.5440661176 :EORB -0.64190562418 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212711470 Ry :2S 001: 2S -59.140369130 Ry :2PP001: 2P* -50.842307410 Ry :2P 001: 2P -49.924906878 Ry :3S 001: 3S -5.805724165 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.283 0.000 0.000 -401.283 :1S 002: 1S -152.080431213 Ry :2S 002: 2S -11.709628191 Ry :2PP002: 2P* -8.114999259 Ry :2P 002: 2P -8.047683982 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507803344 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.313 0.000 0.000 -790.313 :1S 004: 1S -2844.631935706 Ry :2S 004: 2S -451.616119300 Ry :2PP004: 2P* -425.830422634 Ry :2P 004: 2P -395.465071530 Ry :3S 004: 3S -95.621017208 Ry :3PP004: 3P* -84.755054792 Ry :3P 004: 3P -78.836573342 Ry :3DD004: 3D* -59.814725172 Ry :3D 004: 3D -58.548567721 Ry :4S 004: 4S -18.327161071 Ry :4PP004: 4P* -14.330372725 Ry :4P 004: 4P -13.072635942 Ry :4DD004: 4D* -6.524296634 Ry :4D 004: 4D -6.306194057 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200707 0.000000 14883.118452 14889.319159 :RTO002: 2 12.228274 0.000000 2355.950464 2368.178737 :RTO003: 3 15.205298 0.000000 304.047031 319.252329 :RTO004: 4 321.398789 0.000000 350518.775912 350840.174701 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197261 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667010 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057447 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188920 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435205 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7302507 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666111 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058152 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189124 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435360 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001677 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000628 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000153 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000195 :DIS : CHARGE DISTANCE ( 0.0001677 for atom 1 spin 1) 0.0000663 :BIG check (qbig,qrms,qtot) 0.559D-04 0.639D-04 0.663D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73751 DISTAN 0.0001083 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001679 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 255 :INFO : Reduction 1.0366 Expected 0.1171 Next 0.1156 All 1.0241 :INFO : Bounds 0.468D-01 0.200D+00 0.865D+00 0.468D-01 :DIRM : MEMORY 8/8 RESCALE 3.796 RED 1.037 PRED 0.117 NEXT 0.116 :INFO : DMIXM and Projections 0.468D-01 0.116D+00 :DIRP : |BROYD|= 0.835D-04 |PRATT|= 0.722D-04 ANGLE= 116.2 DEGREES :DIRB : |BROYD|= 0.164D-03 |PRATT|= 0.337D-03 ANGLE= 130.5 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7302464 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666116 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058148 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189141 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435363 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552611 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.987 0.000 0.000 48.987 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.485 0.000 0.000 127.485 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.987 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.485 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.987000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.485000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE651:651. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51504E+00 :EFG001: EFG = 1.61047 *10**21 V / m**2 V20 TOT/SRF= 1.39471 -0.07430 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80523 0.00000 0.00000 -0.80523 0.00000 0.00000 0.00000 -0.80523 0.00000 0.00000 -0.80523 0.00000 0.00000 0.00000 1.61047 0.00000 0.00000 1.61047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.46368 *10**21 V / m**2 V20 TOT/SRF= -0.40156 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23184 0.00000 0.00000 0.23184 0.00000 0.00000 0.00000 0.23184 0.00000 0.00000 0.23184 0.00000 0.00000 0.00000 -0.46368 0.00000 0.00000 -0.46368 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66626E+00 :EFG003: EFG = 1.22305 *10**21 V / m**2 V20 TOT/SRF= 1.05919 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61153 0.00000 0.00000 -0.61153 0.00000 0.00000 0.00000 -0.61153 0.00000 0.00000 -0.61153 0.00000 0.00000 0.00000 1.22305 0.00000 0.00000 1.22305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.12628 *10**21 V / m**2 V20 TOT/SRF= 0.97538 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56314 0.00000 0.00000 -0.56314 0.00000 0.00000 0.00000 -0.56314 0.00000 0.00000 -0.56314 0.00000 0.00000 0.00000 1.12628 0.00000 0.00000 1.12628 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.301 0.000 0.000 450.301 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.723 0.000 0.000 917.723 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686219E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686219E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817045E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817045E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748305E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748305E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125302E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125302E-02 :DEN : DENSITY INTEGRALS = -15949.673269 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22512 -0.39673 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22512 -0.84268 v5,v5c,v5x -1.21121 -0.39673 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00381 -0.64521 v5,v5c,v5x 0.35860 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187711 -3.3187711 -3.3136663 -3.3136663 -3.3049509 :EIG00006: -3.3038035 -1.6914741 -1.6740345 -0.7678626 -0.6602472 :EIG00011: -0.5031555 -0.5031555 -0.4784600 -0.4681315 -0.4681315 :EIG00016: -0.3797738 -0.2203484 -0.1125841 0.2689649 0.3084958 :EIG00021: 0.3146957 0.3306467 0.3306467 0.3434458 0.3434458 :EIG00026: 0.3572752 0.4007531 0.4063725 0.4063725 0.4522006 :EIG00031: 0.4522006 0.5170430 0.5502111 0.5809127 0.5850311 :EIG00036: 0.5850311 0.6049659 0.7367747 0.7876800 0.8006256 :EIG00041: 0.8006256 0.8124537 0.8750061 0.8801582 0.8893348 :EIG00046: 0.8893348 0.8988466 0.8988466 0.9006660 0.9023049 :EIG00051: 0.9106772 0.9106772 0.9147586 0.9194689 0.9240360 :EIG00056: 0.9240360 0.9550838 0.9734609 1.0000990 1.0323742 :EIG00061: 1.0557813 1.0891907 1.1239594 1.1239594 1.1247965 :EIG00066: 1.1299802 1.1299802 1.2249172 1.2981227 1.2981227 :EIG00071: 1.3101863 1.3895648 1.4508681 1.4508681 1.4801761 :EIG00076: 1.5034093 1.5182749 1.5730936 1.6779298 1.6779298 :EIG00081: 1.7019136 1.7509549 1.7509549 1.9063330 1.9476938 :EIG00086: 1.9476938 1.9626560 1.9909931 1.9909931 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383759 0.448671 2.00000000 :BAN00029: 29 0.400777 0.452688 2.00000000 :BAN00030: 30 0.424927 0.462774 2.00000000 :BAN00031: 31 0.452201 0.477868 2.00000000 :BAN00032: 32 0.464465 0.522953 2.00000000 :BAN00033: 33 0.491556 0.550211 2.00000000 :BAN00034: 34 0.492951 0.585474 1.99853345 :BAN00035: 35 0.521123 0.585474 1.99720129 :BAN00036: 36 0.530403 0.599308 1.77816746 :BAN00037: 37 0.550632 0.708027 0.12078886 :BAN00038: 38 0.552112 0.738338 0.10530894 :BAN00039: 39 0.627601 0.788718 0.00000000 :BAN00040: 40 0.628026 0.800626 0.00000000 :BAN00041: 41 0.791626 0.876885 0.00000000 :BAN00042: 42 0.812454 0.878070 0.00000000 :BAN00043: 43 0.856669 0.884069 0.00000000 Energy to separate low and high energystates: 0.16494 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08371 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65439 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868232 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1095 0.0247 2.0966 4.2800 0.0000 1.2498 1.2980 1.0876 2.4742 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3173 0.4109 6.0191 0.5062 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.750791 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906679 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0984 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3345 0.0014 -1.4305 0.0004 -1.9306 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4127 1.6702 0.4120 0.0970 0.4999 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.373927 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418884 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.304047 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446323 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3567 0.2883 0.3481 0.3605 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.111636 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.389299679 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1772810322 = 26.1129575425 sum_i Sigma_oo(i)*n(i)/2= 81.5371900954 *n/2= 81.5440661176 :EORB -0.64190562418 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212711840 Ry :2S 001: 2S -59.140369256 Ry :2PP001: 2P* -50.842307570 Ry :2P 001: 2P -49.924907035 Ry :3S 001: 3S -5.805725249 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.310 0.000 0.000 -401.310 :1S 002: 1S -152.080434931 Ry :2S 002: 2S -11.709631204 Ry :2PP002: 2P* -8.115002324 Ry :2P 002: 2P -8.047687044 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507796000 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.255 0.000 0.000 -790.255 :1S 004: 1S -2844.631929854 Ry :2S 004: 2S -451.616113845 Ry :2PP004: 2P* -425.830417097 Ry :2P 004: 2P -395.465066023 Ry :3S 004: 3S -95.621012427 Ry :3PP004: 3P* -84.755049977 Ry :3P 004: 3P -78.836568562 Ry :3DD004: 3D* -59.814720303 Ry :3D 004: 3D -58.548562864 Ry :4S 004: 4S -18.327157089 Ry :4PP004: 4P* -14.330368776 Ry :4P 004: 4P -13.072632042 Ry :4DD004: 4D* -6.524292829 Ry :4D 004: 4D -6.306190268 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200720 0.000000 14883.118407 14889.319127 :RTO002: 2 12.228284 0.000000 2355.950492 2368.178776 :RTO003: 3 15.205288 0.000000 304.047028 319.252316 :RTO004: 4 321.398757 0.000000 350518.775773 350840.174530 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197292 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667060 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057478 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188838 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435190 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7302464 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666116 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058148 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189141 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435363 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000600 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000232 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000204 :DIS : CHARGE DISTANCE ( 0.0001757 for atom 1 spin 1) 0.0000698 :BIG check (qbig,qrms,qtot) 0.586D-04 0.665D-04 0.698D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73757 DISTAN 0.0001110 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001704 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 256 :INFO : Reduction 1.0201 Expected 0.1156 Next 0.1100 All 1.0155 :INFO : Bounds 0.461D-01 0.200D+00 0.909D+00 0.461D-01 :DIRM : MEMORY 8/8 RESCALE 3.782 RED 1.020 PRED 0.116 NEXT 0.110 :INFO : DMIXM and Projections 0.461D-01 0.110D+00 :DIRP : |BROYD|= 0.122D-03 |PRATT|= 0.726D-04 ANGLE= 58.4 DEGREES :DIRB : |BROYD|= 0.225D-03 |PRATT|= 0.337D-03 ANGLE= 40.1 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7302466 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666100 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058175 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189134 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435357 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552612 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.991 0.000 0.000 48.991 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.468 0.000 0.000 127.468 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.991 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.468 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.991000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.468000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE652:652. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51504E+00 :EFG001: EFG = 1.60969 *10**21 V / m**2 V20 TOT/SRF= 1.39403 -0.07430 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80484 0.00000 0.00000 -0.80484 0.00000 0.00000 0.00000 -0.80484 0.00000 0.00000 -0.80484 0.00000 0.00000 0.00000 1.60969 0.00000 0.00000 1.60969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.46458 *10**21 V / m**2 V20 TOT/SRF= -0.40234 -0.05025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23229 0.00000 0.00000 0.23229 0.00000 0.00000 0.00000 0.23229 0.00000 0.00000 0.23229 0.00000 0.00000 0.00000 -0.46458 0.00000 0.00000 -0.46458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66625E+00 :EFG003: EFG = 1.22321 *10**21 V / m**2 V20 TOT/SRF= 1.05933 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61161 0.00000 0.00000 -0.61161 0.00000 0.00000 0.00000 -0.61161 0.00000 0.00000 -0.61161 0.00000 0.00000 0.00000 1.22321 0.00000 0.00000 1.22321 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.12477 *10**21 V / m**2 V20 TOT/SRF= 0.97408 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56239 0.00000 0.00000 -0.56239 0.00000 0.00000 0.00000 -0.56239 0.00000 0.00000 -0.56239 0.00000 0.00000 0.00000 1.12477 0.00000 0.00000 1.12477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.256 0.000 0.000 450.256 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.940 0.000 0.000 917.940 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686101E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686101E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816667E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816667E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748282E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748282E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125327E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125327E-02 :DEN : DENSITY INTEGRALS = -15949.672836 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39672 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22511 -0.84268 v5,v5c,v5x -1.21120 -0.39672 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00381 -0.64521 v5,v5c,v5x 0.35860 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187709 -3.3187709 -3.3136660 -3.3136660 -3.3049489 :EIG00006: -3.3038015 -1.6914781 -1.6740384 -0.7678674 -0.6602528 :EIG00011: -0.5031595 -0.5031595 -0.4784633 -0.4681354 -0.4681354 :EIG00016: -0.3797772 -0.2203457 -0.1125812 0.2689633 0.3084979 :EIG00021: 0.3146907 0.3306425 0.3306425 0.3434478 0.3434478 :EIG00026: 0.3572740 0.4007545 0.4063746 0.4063746 0.4521956 :EIG00031: 0.4521956 0.5170451 0.5502118 0.5809142 0.5850330 :EIG00036: 0.5850330 0.6049665 0.7367743 0.7876791 0.8006271 :EIG00041: 0.8006271 0.8124517 0.8750069 0.8801533 0.8893303 :EIG00046: 0.8893303 0.8988428 0.8988428 0.9006620 0.9023018 :EIG00051: 0.9106732 0.9106732 0.9147584 0.9194648 0.9240314 :EIG00056: 0.9240314 0.9550807 0.9734578 1.0000962 1.0323719 :EIG00061: 1.0557778 1.0891900 1.1239591 1.1239591 1.1247952 :EIG00066: 1.1299786 1.1299786 1.2249161 1.2981216 1.2981216 :EIG00071: 1.3101845 1.3895646 1.4508680 1.4508680 1.4801779 :EIG00076: 1.5034114 1.5182761 1.5730916 1.6779296 1.6779296 :EIG00081: 1.7019150 1.7509529 1.7509529 1.9063329 1.9476933 :EIG00086: 1.9476933 1.9626554 1.9909932 1.9909932 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383756 0.448672 2.00000000 :BAN00029: 29 0.400778 0.452684 2.00000000 :BAN00030: 30 0.424924 0.462775 2.00000000 :BAN00031: 31 0.452196 0.477869 2.00000000 :BAN00032: 32 0.464467 0.522955 2.00000000 :BAN00033: 33 0.491557 0.550212 2.00000000 :BAN00034: 34 0.492953 0.585476 1.99853290 :BAN00035: 35 0.521124 0.585476 1.99719984 :BAN00036: 36 0.530404 0.599309 1.77816522 :BAN00037: 37 0.550633 0.708027 0.12079096 :BAN00038: 38 0.552113 0.738338 0.10531108 :BAN00039: 39 0.627602 0.788719 0.00000000 :BAN00040: 40 0.628027 0.800627 0.00000000 :BAN00041: 41 0.791628 0.876881 0.00000000 :BAN00042: 42 0.812452 0.878066 0.00000000 :BAN00043: 43 0.856666 0.884065 0.00000000 Energy to separate low and high energystates: 0.16495 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08371 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65439 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868230 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1095 0.0247 2.0966 4.2800 0.0000 1.2498 1.2980 1.0876 2.4742 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3173 0.4109 6.0191 0.5062 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.751323 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906671 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0984 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3345 0.0014 -1.4305 0.0004 -1.9306 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4127 1.6702 0.4120 0.0970 0.4999 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.373882 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418890 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.304014 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446327 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3567 0.2883 0.3481 0.3605 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.111605 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.389373484 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1772810322 = 26.1129575425 sum_i Sigma_oo(i)*n(i)/2= 81.5371900954 *n/2= 81.5440661176 :EORB -0.64190562418 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212711870 Ry :2S 001: 2S -59.140369793 Ry :2PP001: 2P* -50.842308030 Ry :2P 001: 2P -49.924907502 Ry :3S 001: 3S -5.805724594 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.267 0.000 0.000 -401.267 :1S 002: 1S -152.080428907 Ry :2S 002: 2S -11.709625868 Ry :2PP002: 2P* -8.114996935 Ry :2P 002: 2P -8.047681659 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507802009 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.438 0.000 0.000 -790.438 :1S 004: 1S -2844.631933967 Ry :2S 004: 2S -451.616118281 Ry :2PP004: 2P* -425.830421460 Ry :2P 004: 2P -395.465070411 Ry :3S 004: 3S -95.621017397 Ry :3PP004: 3P* -84.755054923 Ry :3P 004: 3P -78.836573528 Ry :3DD004: 3D* -59.814725207 Ry :3D 004: 3D -58.548567777 Ry :4S 004: 4S -18.327162023 Ry :4PP004: 4P* -14.330373683 Ry :4P 004: 4P -13.072636918 Ry :4DD004: 4D* -6.524297627 Ry :4D 004: 4D -6.306195055 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200704 0.000000 14883.118501 14889.319205 :RTO002: 2 12.228262 0.000000 2355.950455 2368.178717 :RTO003: 3 15.205292 0.000000 304.047029 319.252321 :RTO004: 4 321.398806 0.000000 350518.775707 350840.174512 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197266 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667044 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057406 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188902 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435227 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7302466 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666100 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058175 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189134 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435357 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001648 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000683 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000176 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000180 :DIS : CHARGE DISTANCE ( 0.0001648 for atom 1 spin 1) 0.0000672 :BIG check (qbig,qrms,qtot) 0.549D-04 0.637D-04 0.672D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73748 DISTAN 0.0001069 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001664 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 257 :INFO : Reduction 0.9699 Expected 0.1100 Next 0.1004 All 0.9758 :INFO : Bounds 0.472D-01 0.200D+00 0.996D+00 0.472D-01 :DIRM : MEMORY 8/8 RESCALE 3.770 RED 0.970 PRED 0.110 NEXT 0.100 :INFO : DMIXM and Projections 0.472D-01 0.100D+00 :DIRP : |BROYD|= 0.157D-03 |PRATT|= 0.715D-04 ANGLE= 44.8 DEGREES :DIRB : |BROYD|= 0.449D-03 |PRATT|= 0.337D-03 ANGLE= 21.1 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7302464 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666086 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058152 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189162 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435368 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552611 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.989 0.000 0.000 48.989 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.502 0.000 0.000 127.502 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.989 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.502 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.989000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.502000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE653:653. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51505E+00 :EFG001: EFG = 1.61094 *10**21 V / m**2 V20 TOT/SRF= 1.39512 -0.07429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80547 0.00000 0.00000 -0.80547 0.00000 0.00000 0.00000 -0.80547 0.00000 0.00000 -0.80547 0.00000 0.00000 0.00000 1.61094 0.00000 0.00000 1.61094 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46550 *10**21 V / m**2 V20 TOT/SRF= -0.40314 -0.05025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23275 0.00000 0.00000 0.23275 0.00000 0.00000 0.00000 0.23275 0.00000 0.00000 0.23275 0.00000 0.00000 0.00000 -0.46550 0.00000 0.00000 -0.46550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66625E+00 :EFG003: EFG = 1.22350 *10**21 V / m**2 V20 TOT/SRF= 1.05958 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61175 0.00000 0.00000 -0.61175 0.00000 0.00000 0.00000 -0.61175 0.00000 0.00000 -0.61175 0.00000 0.00000 0.00000 1.22350 0.00000 0.00000 1.22350 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.12268 *10**21 V / m**2 V20 TOT/SRF= 0.97227 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56134 0.00000 0.00000 -0.56134 0.00000 0.00000 0.00000 -0.56134 0.00000 0.00000 -0.56134 0.00000 0.00000 0.00000 1.12268 0.00000 0.00000 1.12268 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.153 0.000 0.000 450.153 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.198 0.000 0.000 918.198 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685958E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685958E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816217E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816217E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748265E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748265E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125361E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125361E-02 :DEN : DENSITY INTEGRALS = -15949.673023 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39671 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22511 -0.84268 v5,v5c,v5x -1.21119 -0.39671 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00381 -0.64520 v5,v5c,v5x 0.35860 1.00381 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187680 -3.3187680 -3.3136631 -3.3136631 -3.3049513 :EIG00006: -3.3038040 -1.6914804 -1.6740406 -0.7678685 -0.6602537 :EIG00011: -0.5031619 -0.5031619 -0.4784653 -0.4681378 -0.4681378 :EIG00016: -0.3797786 -0.2203437 -0.1125798 0.2689635 0.3084984 :EIG00021: 0.3146891 0.3306416 0.3306416 0.3434486 0.3434486 :EIG00026: 0.3572747 0.4007590 0.4063760 0.4063760 0.4521947 :EIG00031: 0.4521947 0.5170448 0.5502155 0.5809134 0.5850338 :EIG00036: 0.5850338 0.6049707 0.7367738 0.7876781 0.8006269 :EIG00041: 0.8006269 0.8124506 0.8750091 0.8801513 0.8893285 :EIG00046: 0.8893285 0.8988416 0.8988416 0.9006605 0.9023004 :EIG00051: 0.9106719 0.9106719 0.9147583 0.9194632 0.9240297 :EIG00056: 0.9240297 0.9550784 0.9734568 1.0000942 1.0323710 :EIG00061: 1.0557752 1.0891897 1.1239593 1.1239593 1.1247940 :EIG00066: 1.1299780 1.1299780 1.2249150 1.2981209 1.2981209 :EIG00071: 1.3101835 1.3895647 1.4508681 1.4508681 1.4801796 :EIG00076: 1.5034122 1.5182761 1.5730894 1.6779296 1.6779296 :EIG00081: 1.7019163 1.7509518 1.7509518 1.9063327 1.9476924 :EIG00086: 1.9476924 1.9626545 1.9909931 1.9909931 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383756 0.448674 2.00000000 :BAN00029: 29 0.400783 0.452684 2.00000000 :BAN00030: 30 0.424923 0.462776 2.00000000 :BAN00031: 31 0.452195 0.477872 2.00000000 :BAN00032: 32 0.464468 0.522955 2.00000000 :BAN00033: 33 0.491557 0.550216 2.00000000 :BAN00034: 34 0.492954 0.585476 1.99853105 :BAN00035: 35 0.521126 0.585476 1.99719570 :BAN00036: 36 0.530404 0.599308 1.77818369 :BAN00037: 37 0.550634 0.708028 0.12078470 :BAN00038: 38 0.552115 0.738338 0.10530486 :BAN00039: 39 0.627605 0.788718 0.00000000 :BAN00040: 40 0.628030 0.800627 0.00000000 :BAN00041: 41 0.791627 0.876879 0.00000000 :BAN00042: 42 0.812451 0.878065 0.00000000 :BAN00043: 43 0.856665 0.884064 0.00000000 Energy to separate low and high energystates: 0.16495 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08371 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65439 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868224 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1095 0.0247 2.0966 4.2800 0.0000 1.2498 1.2980 1.0876 2.4742 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3173 0.4109 6.0191 0.5062 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.749920 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906673 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0984 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3345 0.0014 -1.4305 0.0004 -1.9306 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4127 1.6702 0.4120 0.0970 0.4999 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.373933 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418885 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303983 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446331 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3567 0.2883 0.3481 0.3605 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.111492 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.389371935 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1772810322 = 26.1129575425 sum_i Sigma_oo(i)*n(i)/2= 81.5371900954 *n/2= 81.5440661176 :EORB -0.64190562418 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212710120 Ry :2S 001: 2S -59.140369377 Ry :2PP001: 2P* -50.842307427 Ry :2P 001: 2P -49.924906915 Ry :3S 001: 3S -5.805723630 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.171 0.000 0.000 -401.171 :1S 002: 1S -152.080429094 Ry :2S 002: 2S -11.709625709 Ry :2PP002: 2P* -8.114996798 Ry :2P 002: 2P -8.047681521 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507797566 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.667 0.000 0.000 -790.667 :1S 004: 1S -2844.631928052 Ry :2S 004: 2S -451.616113781 Ry :2PP004: 2P* -425.830416654 Ry :2P 004: 2P -395.465065713 Ry :3S 004: 3S -95.621015484 Ry :3PP004: 3P* -84.755052883 Ry :3P 004: 3P -78.836571615 Ry :3DD004: 3D* -59.814722951 Ry :3D 004: 3D -58.548565566 Ry :4S 004: 4S -18.327162532 Ry :4PP004: 4P* -14.330374250 Ry :4P 004: 4P -13.072637585 Ry :4DD004: 4D* -6.524298456 Ry :4D 004: 4D -6.306195915 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200686 0.000000 14883.118565 14889.319252 :RTO002: 2 12.228267 0.000000 2355.950441 2368.178708 :RTO003: 3 15.205275 0.000000 304.047023 319.252298 :RTO004: 4 321.398788 0.000000 350518.775028 350840.173816 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197401 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666976 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057419 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188851 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435267 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7302464 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666086 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058152 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189162 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435368 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001539 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000648 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000264 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000165 :DIS : CHARGE DISTANCE ( 0.0001539 for atom 1 spin 1) 0.0000654 :BIG check (qbig,qrms,qtot) 0.513D-04 0.601D-04 0.654D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73739 DISTAN 0.0000987 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001566 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 258 :INFO : Reduction 0.9321 Expected 0.1004 Next 0.1044 All 0.9400 :INFO : Bounds 0.502D-01 0.200D+00 0.958D+00 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.761 RED 0.932 PRED 0.100 NEXT 0.104 :INFO : DMIXM and Projections 0.502D-01 0.104D+00 :DIRP : |BROYD|= 0.121D-03 |PRATT|= 0.701D-04 ANGLE= 42.6 DEGREES :DIRB : |BROYD|= 0.384D-03 |PRATT|= 0.337D-03 ANGLE= 18.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7302488 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666076 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058125 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189173 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435382 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552610 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.982 0.000 0.000 48.982 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.531 0.000 0.000 127.531 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.982 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.531 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.982000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.531000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE654:654. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51505E+00 :EFG001: EFG = 1.61208 *10**21 V / m**2 V20 TOT/SRF= 1.39610 -0.07428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80604 0.00000 0.00000 -0.80604 0.00000 0.00000 0.00000 -0.80604 0.00000 0.00000 -0.80604 0.00000 0.00000 0.00000 1.61208 0.00000 0.00000 1.61208 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46610 *10**21 V / m**2 V20 TOT/SRF= -0.40365 -0.05025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23305 0.00000 0.00000 0.23305 0.00000 0.00000 0.00000 0.23305 0.00000 0.00000 0.23305 0.00000 0.00000 0.00000 -0.46610 0.00000 0.00000 -0.46610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66624E+00 :EFG003: EFG = 1.22373 *10**21 V / m**2 V20 TOT/SRF= 1.05978 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61187 0.00000 0.00000 -0.61187 0.00000 0.00000 0.00000 -0.61187 0.00000 0.00000 -0.61187 0.00000 0.00000 0.00000 1.22373 0.00000 0.00000 1.22373 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.12117 *10**21 V / m**2 V20 TOT/SRF= 0.97096 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56059 0.00000 0.00000 -0.56059 0.00000 0.00000 0.00000 -0.56059 0.00000 0.00000 -0.56059 0.00000 0.00000 0.00000 1.12117 0.00000 0.00000 1.12117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.058 0.000 0.000 450.058 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.385 0.000 0.000 918.385 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685863E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685863E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815880E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815880E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748253E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748253E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125383E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125383E-02 :DEN : DENSITY INTEGRALS = -15949.673167 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39670 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22511 -0.84268 v5,v5c,v5x -1.21118 -0.39670 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00381 -0.64520 v5,v5c,v5x 0.35860 1.00381 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187654 -3.3187654 -3.3136605 -3.3136605 -3.3049532 :EIG00006: -3.3038058 -1.6914818 -1.6740419 -0.7678699 -0.6602553 :EIG00011: -0.5031636 -0.5031636 -0.4784666 -0.4681393 -0.4681393 :EIG00016: -0.3797798 -0.2203421 -0.1125789 0.2689634 0.3084985 :EIG00021: 0.3146873 0.3306403 0.3306403 0.3434492 0.3434492 :EIG00026: 0.3572750 0.4007628 0.4063770 0.4063770 0.4521933 :EIG00031: 0.4521933 0.5170447 0.5502187 0.5809127 0.5850346 :EIG00036: 0.5850346 0.6049744 0.7367732 0.7876775 0.8006266 :EIG00041: 0.8006266 0.8124500 0.8750109 0.8801501 0.8893275 :EIG00046: 0.8893275 0.8988411 0.8988411 0.9006598 0.9022997 :EIG00051: 0.9106714 0.9106714 0.9147584 0.9194623 0.9240288 :EIG00056: 0.9240288 0.9550768 0.9734565 1.0000927 1.0323704 :EIG00061: 1.0557734 1.0891896 1.1239594 1.1239594 1.1247927 :EIG00066: 1.1299777 1.1299777 1.2249141 1.2981203 1.2981203 :EIG00071: 1.3101826 1.3895648 1.4508682 1.4508682 1.4801810 :EIG00076: 1.5034129 1.5182759 1.5730877 1.6779297 1.6779297 :EIG00081: 1.7019175 1.7509507 1.7509507 1.9063327 1.9476916 :EIG00086: 1.9476916 1.9626539 1.9909931 1.9909931 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383755 0.448675 2.00000000 :BAN00029: 29 0.400787 0.452683 2.00000000 :BAN00030: 30 0.424922 0.462777 2.00000000 :BAN00031: 31 0.452193 0.477874 2.00000000 :BAN00032: 32 0.464469 0.522955 2.00000000 :BAN00033: 33 0.491557 0.550219 2.00000000 :BAN00034: 34 0.492956 0.585477 1.99852989 :BAN00035: 35 0.521127 0.585477 1.99719301 :BAN00036: 36 0.530405 0.599308 1.77821261 :BAN00037: 37 0.550636 0.708028 0.12078093 :BAN00038: 38 0.552116 0.738337 0.10530106 :BAN00039: 39 0.627607 0.788718 0.00000000 :BAN00040: 40 0.628032 0.800627 0.00000000 :BAN00041: 41 0.791627 0.876878 0.00000000 :BAN00042: 42 0.812450 0.878064 0.00000000 :BAN00043: 43 0.856664 0.884063 0.00000000 Energy to separate low and high energystates: 0.16495 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08371 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65439 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868217 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1095 0.0247 2.0966 4.2800 0.0000 1.2498 1.2980 1.0876 2.4742 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3173 0.4109 6.0191 0.5062 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.748750 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906675 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0984 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3345 0.0014 -1.4305 0.0004 -1.9306 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4127 1.6702 0.4120 0.0970 0.4999 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.373997 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418884 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303953 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446332 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3567 0.2883 0.3482 0.3605 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.111391 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.389371464 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1772810322 = 26.1129575425 sum_i Sigma_oo(i)*n(i)/2= 81.5371900954 *n/2= 81.5440661176 :EORB -0.64190562418 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212709491 Ry :2S 001: 2S -59.140369367 Ry :2PP001: 2P* -50.842307334 Ry :2P 001: 2P -49.924906829 Ry :3S 001: 3S -5.805722663 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.082 0.000 0.000 -401.082 :1S 002: 1S -152.080430626 Ry :2S 002: 2S -11.709626545 Ry :2PP002: 2P* -8.114997684 Ry :2P 002: 2P -8.047682405 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507796568 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.834 0.000 0.000 -790.834 :1S 004: 1S -2844.631923240 Ry :2S 004: 2S -451.616109995 Ry :2PP004: 2P* -425.830412646 Ry :2P 004: 2P -395.465061783 Ry :3S 004: 3S -95.621013559 Ry :3PP004: 3P* -84.755050866 Ry :3P 004: 3P -78.836569691 Ry :3DD004: 3D* -59.814720778 Ry :3D 004: 3D -58.548563427 Ry :4S 004: 4S -18.327162407 Ry :4PP004: 4P* -14.330374172 Ry :4P 004: 4P -13.072637585 Ry :4DD004: 4D* -6.524298589 Ry :4D 004: 4D -6.306196073 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200671 0.000000 14883.118618 14889.319289 :RTO002: 2 12.228274 0.000000 2355.950434 2368.178709 :RTO003: 3 15.205268 0.000000 304.047020 319.252288 :RTO004: 4 321.398749 0.000000 350518.774569 350840.173317 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197488 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666906 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057445 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188843 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435281 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7302488 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666076 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058125 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189173 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435382 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001450 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000600 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000299 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000166 :DIS : CHARGE DISTANCE ( 0.0001450 for atom 1 spin 1) 0.0000629 :BIG check (qbig,qrms,qtot) 0.483D-04 0.568D-04 0.629D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73733 DISTAN 0.0000920 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001479 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 259 :INFO : Reduction 0.9382 Expected 0.1044 Next 0.1109 All 0.9444 :INFO : Bounds 0.532D-01 0.200D+00 0.902D+00 0.532D-01 :DIRM : MEMORY 8/8 RESCALE 3.754 RED 0.938 PRED 0.104 NEXT 0.111 :INFO : DMIXM and Projections 0.532D-01 0.111D+00 :DIRP : |BROYD|= 0.242D-04 |PRATT|= 0.690D-04 ANGLE= 21.5 DEGREES :DIRB : |BROYD|= 0.105D-03 |PRATT|= 0.337D-03 ANGLE= 10.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7302514 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666076 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058109 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189169 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435389 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552608 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.976 0.000 0.000 48.976 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.551 0.000 0.000 127.551 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.976 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.551 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.976000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.551000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE655:655. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51505E+00 :EFG001: EFG = 1.61241 *10**21 V / m**2 V20 TOT/SRF= 1.39638 -0.07428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80620 0.00000 0.00000 -0.80620 0.00000 0.00000 0.00000 -0.80620 0.00000 0.00000 -0.80620 0.00000 0.00000 0.00000 1.61241 0.00000 0.00000 1.61241 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46610 *10**21 V / m**2 V20 TOT/SRF= -0.40366 -0.05025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23305 0.00000 0.00000 0.23305 0.00000 0.00000 0.00000 0.23305 0.00000 0.00000 0.23305 0.00000 0.00000 0.00000 -0.46610 0.00000 0.00000 -0.46610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66624E+00 :EFG003: EFG = 1.22378 *10**21 V / m**2 V20 TOT/SRF= 1.05982 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61189 0.00000 0.00000 -0.61189 0.00000 0.00000 0.00000 -0.61189 0.00000 0.00000 -0.61189 0.00000 0.00000 0.00000 1.22378 0.00000 0.00000 1.22378 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.12101 *10**21 V / m**2 V20 TOT/SRF= 0.97082 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56051 0.00000 0.00000 -0.56051 0.00000 0.00000 0.00000 -0.56051 0.00000 0.00000 -0.56051 0.00000 0.00000 0.00000 1.12101 0.00000 0.00000 1.12101 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.036 0.000 0.000 450.036 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.368 0.000 0.000 918.368 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685865E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685865E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815839E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815839E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748253E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748253E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125383E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125383E-02 :DEN : DENSITY INTEGRALS = -15949.673180 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39670 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22511 -0.84268 v5,v5c,v5x -1.21118 -0.39670 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00381 -0.64520 v5,v5c,v5x 0.35860 1.00381 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187654 -3.3187654 -3.3136606 -3.3136606 -3.3049544 :EIG00006: -3.3038071 -1.6914812 -1.6740414 -0.7678697 -0.6602552 :EIG00011: -0.5031631 -0.5031631 -0.4784662 -0.4681388 -0.4681388 :EIG00016: -0.3797795 -0.2203425 -0.1125796 0.2689633 0.3084979 :EIG00021: 0.3146874 0.3306405 0.3306405 0.3434486 0.3434486 :EIG00026: 0.3572749 0.4007630 0.4063766 0.4063766 0.4521935 :EIG00031: 0.4521935 0.5170440 0.5502187 0.5809119 0.5850341 :EIG00036: 0.5850341 0.6049746 0.7367728 0.7876775 0.8006259 :EIG00041: 0.8006259 0.8124502 0.8750108 0.8801509 0.8893282 :EIG00046: 0.8893282 0.8988417 0.8988417 0.9006604 0.9023001 :EIG00051: 0.9106720 0.9106720 0.9147583 0.9194629 0.9240295 :EIG00056: 0.9240295 0.9550771 0.9734569 1.0000929 1.0323706 :EIG00061: 1.0557738 1.0891896 1.1239594 1.1239594 1.1247924 :EIG00066: 1.1299779 1.1299779 1.2249141 1.2981201 1.2981201 :EIG00071: 1.3101826 1.3895647 1.4508681 1.4508681 1.4801808 :EIG00076: 1.5034125 1.5182753 1.5730877 1.6779296 1.6779296 :EIG00081: 1.7019173 1.7509506 1.7509506 1.9063327 1.9476914 :EIG00086: 1.9476914 1.9626538 1.9909930 1.9909930 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383755 0.448674 2.00000000 :BAN00029: 29 0.400787 0.452683 2.00000000 :BAN00030: 30 0.424922 0.462777 2.00000000 :BAN00031: 31 0.452193 0.477874 2.00000000 :BAN00032: 32 0.464468 0.522954 2.00000000 :BAN00033: 33 0.491557 0.550219 2.00000000 :BAN00034: 34 0.492955 0.585477 1.99852919 :BAN00035: 35 0.521127 0.585477 1.99719152 :BAN00036: 36 0.530404 0.599307 1.77820343 :BAN00037: 37 0.550636 0.708027 0.12077772 :BAN00038: 38 0.552116 0.738337 0.10529814 :BAN00039: 39 0.627607 0.788717 0.00000000 :BAN00040: 40 0.628032 0.800626 0.00000000 :BAN00041: 41 0.791626 0.876878 0.00000000 :BAN00042: 42 0.812450 0.878064 0.00000000 :BAN00043: 43 0.856665 0.884064 0.00000000 Energy to separate low and high energystates: 0.16495 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08371 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65439 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868217 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1095 0.0247 2.0966 4.2800 0.0000 1.2498 1.2980 1.0876 2.4742 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3173 0.4109 6.0191 0.5062 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.748422 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906677 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0984 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3345 0.0014 -1.4305 0.0004 -1.9306 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4127 1.6702 0.4120 0.0970 0.4999 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.374019 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418885 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303950 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446331 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3567 0.2883 0.3482 0.3605 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.111367 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.389380918 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1772810322 = 26.1129575425 sum_i Sigma_oo(i)*n(i)/2= 81.5371900954 *n/2= 81.5440661176 :EORB -0.64190562418 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212710753 Ry :2S 001: 2S -59.140370410 Ry :2PP001: 2P* -50.842308410 Ry :2P 001: 2P -49.924907902 Ry :3S 001: 3S -5.805723152 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.061 0.000 0.000 -401.061 :1S 002: 1S -152.080433155 Ry :2S 002: 2S -11.709628427 Ry :2PP002: 2P* -8.114999615 Ry :2P 002: 2P -8.047684333 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507797107 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.821 0.000 0.000 -790.821 :1S 004: 1S -2844.631922026 Ry :2S 004: 2S -451.616108872 Ry :2PP004: 2P* -425.830411506 Ry :2P 004: 2P -395.465060649 Ry :3S 004: 3S -95.621012572 Ry :3PP004: 3P* -84.755049872 Ry :3P 004: 3P -78.836568704 Ry :3DD004: 3D* -59.814719774 Ry :3D 004: 3D -58.548562425 Ry :4S 004: 4S -18.327161569 Ry :4PP004: 4P* -14.330373340 Ry :4P 004: 4P -13.072636762 Ry :4DD004: 4D* -6.524297786 Ry :4D 004: 4D -6.306195273 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200669 0.000000 14883.118630 14889.319300 :RTO002: 2 12.228282 0.000000 2355.950438 2368.178720 :RTO003: 3 15.205270 0.000000 304.047021 319.252291 :RTO004: 4 321.398723 0.000000 350518.774561 350840.173284 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197452 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666907 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057465 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188851 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435265 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7302514 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666076 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058109 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189169 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435389 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001432 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000569 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000286 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000171 :DIS : CHARGE DISTANCE ( 0.0001432 for atom 1 spin 1) 0.0000614 :BIG check (qbig,qrms,qtot) 0.477D-04 0.557D-04 0.614D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73732 DISTAN 0.0000901 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001454 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 260 :INFO : Reduction 0.9814 Expected 0.1109 Next 0.2451 All 0.9828 :INFO : Bounds 0.541D-01 0.200D+00 0.408D+00 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 4.162 RED 0.981 PRED 0.111 NEXT 0.245 :INFO : DMIXM and Projections 0.541D-01 0.245D+00 :DIRP : |BROYD|= 0.159D-02 |PRATT|= 0.762D-04 ANGLE= 30.9 DEGREES :DIRB : |BROYD|= 0.576D-02 |PRATT|= 0.339D-03 ANGLE= 13.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303365 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665976 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057624 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189079 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435638 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552609 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.975 0.000 0.000 48.975 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.547 0.000 0.000 127.547 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.975 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.547 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.975000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.547000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE656:656. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51507E+00 :EFG001: EFG = 1.62315 *10**21 V / m**2 V20 TOT/SRF= 1.40569 -0.07422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81157 0.00000 0.00000 -0.81157 0.00000 0.00000 0.00000 -0.81157 0.00000 0.00000 -0.81157 0.00000 0.00000 0.00000 1.62315 0.00000 0.00000 1.62315 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.46974 *10**21 V / m**2 V20 TOT/SRF= -0.40680 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23487 0.00000 0.00000 0.23487 0.00000 0.00000 0.00000 0.23487 0.00000 0.00000 0.23487 0.00000 0.00000 0.00000 -0.46974 0.00000 0.00000 -0.46974 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66623E+00 :EFG003: EFG = 1.22694 *10**21 V / m**2 V20 TOT/SRF= 1.06256 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61347 0.00000 0.00000 -0.61347 0.00000 0.00000 0.00000 -0.61347 0.00000 0.00000 -0.61347 0.00000 0.00000 0.00000 1.22694 0.00000 0.00000 1.22694 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.10822 *10**21 V / m**2 V20 TOT/SRF= 0.95975 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55411 0.00000 0.00000 -0.55411 0.00000 0.00000 0.00000 -0.55411 0.00000 0.00000 -0.55411 0.00000 0.00000 0.00000 1.10822 0.00000 0.00000 1.10822 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.788 0.000 0.000 448.788 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.492 0.000 0.000 919.492 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685500E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685500E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812192E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812192E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748249E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748249E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125579E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125579E-02 :DEN : DENSITY INTEGRALS = -15949.673166 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22510 -0.39661 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61758 0.22510 -0.84268 v5,v5c,v5x -1.21111 -0.39661 -0.81449 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00381 -0.64520 v5,v5c,v5x 0.35860 1.00381 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187564 -3.3187564 -3.3136517 -3.3136517 -3.3049887 :EIG00006: -3.3038414 -1.6914807 -1.6740402 -0.7678823 -0.6602746 :EIG00011: -0.5031658 -0.5031658 -0.4784660 -0.4681406 -0.4681406 :EIG00016: -0.3797847 -0.2203389 -0.1125869 0.2689564 0.3084873 :EIG00021: 0.3146684 0.3306288 0.3306288 0.3434406 0.3434406 :EIG00026: 0.3572705 0.4007878 0.4063735 0.4063735 0.4521781 :EIG00031: 0.4521781 0.5170319 0.5502331 0.5808939 0.5850275 :EIG00036: 0.5850275 0.6049968 0.7367593 0.7876728 0.8006086 :EIG00041: 0.8006086 0.8124485 0.8750171 0.8801548 0.8893320 :EIG00046: 0.8893320 0.8988475 0.8988475 0.9006656 0.9023012 :EIG00051: 0.9106790 0.9106790 0.9147574 0.9194649 0.9240340 :EIG00056: 0.9240340 0.9550710 0.9734613 1.0000857 1.0323686 :EIG00061: 1.0557677 1.0891888 1.1239586 1.1239586 1.1247757 :EIG00066: 1.1299786 1.1299786 1.2249069 1.2981108 1.2981108 :EIG00071: 1.3101737 1.3895635 1.4508667 1.4508667 1.4801833 :EIG00076: 1.5034086 1.5182616 1.5730754 1.6779274 1.6779274 :EIG00081: 1.7019238 1.7509392 1.7509392 1.9063321 1.9476803 :EIG00086: 1.9476803 1.9626469 1.9909913 1.9909913 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383746 0.448675 2.00000000 :BAN00029: 29 0.400811 0.452671 2.00000000 :BAN00030: 30 0.424910 0.462774 2.00000000 :BAN00031: 31 0.452178 0.477883 2.00000000 :BAN00032: 32 0.464464 0.522942 2.00000000 :BAN00033: 33 0.491542 0.550233 2.00000000 :BAN00034: 34 0.492955 0.585470 1.99851578 :BAN00035: 35 0.521125 0.585470 1.99716194 :BAN00036: 36 0.530392 0.599287 1.77837061 :BAN00037: 37 0.550640 0.708017 0.12072442 :BAN00038: 38 0.552117 0.738325 0.10524627 :BAN00039: 39 0.627616 0.788704 0.00000000 :BAN00040: 40 0.628041 0.800609 0.00000000 :BAN00041: 41 0.791610 0.876882 0.00000000 :BAN00042: 42 0.812448 0.878065 0.00000000 :BAN00043: 43 0.856666 0.884066 0.00000000 Energy to separate low and high energystates: 0.16496 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08370 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65438 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868189 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3765 6.1095 0.0247 2.0966 4.2800 0.0000 1.2499 1.2979 1.0875 2.4742 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2712 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3172 0.4109 6.0191 0.5062 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.736596 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906733 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0984 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3346 0.0014 -1.4305 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4127 1.6702 0.4120 0.0970 0.4999 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.374713 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418924 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303587 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446295 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3567 0.2883 0.3482 0.3605 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.110476 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.389776014 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1772810322 = 26.1129575425 sum_i Sigma_oo(i)*n(i)/2= 81.5371900954 *n/2= 81.5440661176 :EORB -0.64190562418 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212748320 Ry :2S 001: 2S -59.140403121 Ry :2PP001: 2P* -50.842341858 Ry :2P 001: 2P -49.924941274 Ry :3S 001: 3S -5.805730201 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.857 0.000 0.000 -399.857 :1S 002: 1S -152.080506830 Ry :2S 002: 2S -11.709675924 Ry :2PP002: 2P* -8.115049085 Ry :2P 002: 2P -8.047733702 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507827342 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.868 0.000 0.000 -791.868 :1S 004: 1S -2844.631868956 Ry :2S 004: 2S -451.616066225 Ry :2PP004: 2P* -425.830366669 Ry :2P 004: 2P -395.465016587 Ry :3S 004: 3S -95.620986958 Ry :3PP004: 3P* -84.755023436 Ry :3P 004: 3P -78.836543059 Ry :3DD004: 3D* -59.814691997 Ry :3D 004: 3D -58.548534938 Ry :4S 004: 4S -18.327148957 Ry :4PP004: 4P* -14.330360990 Ry :4P 004: 4P -13.072624892 Ry :4DD004: 4D* -6.524286766 Ry :4D 004: 4D -6.306184415 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200515 0.000000 14883.119610 14889.320125 :RTO002: 2 12.228488 0.000000 2355.950456 2368.178945 :RTO003: 3 15.205322 0.000000 304.047035 319.252357 :RTO004: 4 321.397928 0.000000 350518.772361 350840.170289 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196831 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666630 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058020 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189237 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434911 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303365 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665976 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057624 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189079 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435638 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000556 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000374 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000152 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000538 :DIS : CHARGE DISTANCE ( 0.0000556 for atom 1 spin 1) 0.0000405 :BIG check (qbig,qrms,qtot) 0.185D-04 0.308D-04 0.405D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73676 DISTAN 0.0000504 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0000274 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 261 :INFO : Reduction 0.4171 Expected 0.2451 Next 0.9881 All 0.2176 :INFO : Bounds 0.108D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.801 RED 0.417 PRED 0.245 NEXT 0.988 :INFO : DMIXM and Projections 0.101D+00 0.988D+00 :DIRP : |BROYD|= 0.762D-04 |PRATT|= 0.727D-04 ANGLE= 17.0 DEGREES :DIRB : |BROYD|= 0.193D-03 |PRATT|= 0.137D-03 ANGLE= 30.7 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303279 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666040 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057668 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189087 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435565 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552606 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.931 0.000 0.000 48.931 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.624 0.000 0.000 127.624 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.931 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.624 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.931000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.624000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE657:657. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51508E+00 :EFG001: EFG = 1.62194 *10**21 V / m**2 V20 TOT/SRF= 1.40464 -0.07422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81097 0.00000 0.00000 -0.81097 0.00000 0.00000 0.00000 -0.81097 0.00000 0.00000 -0.81097 0.00000 0.00000 0.00000 1.62194 0.00000 0.00000 1.62194 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.46926 *10**21 V / m**2 V20 TOT/SRF= -0.40639 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23463 0.00000 0.00000 0.23463 0.00000 0.00000 0.00000 0.23463 0.00000 0.00000 0.23463 0.00000 0.00000 0.00000 -0.46926 0.00000 0.00000 -0.46926 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66623E+00 :EFG003: EFG = 1.22694 *10**21 V / m**2 V20 TOT/SRF= 1.06256 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61347 0.00000 0.00000 -0.61347 0.00000 0.00000 0.00000 -0.61347 0.00000 0.00000 -0.61347 0.00000 0.00000 0.00000 1.22694 0.00000 0.00000 1.22694 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10421E+00 :EFG004: EFG = 1.10913 *10**21 V / m**2 V20 TOT/SRF= 0.96053 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55456 0.00000 0.00000 -0.55456 0.00000 0.00000 0.00000 -0.55456 0.00000 0.00000 -0.55456 0.00000 0.00000 0.00000 1.10913 0.00000 0.00000 1.10913 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.778 0.000 0.000 448.778 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.465 0.000 0.000 919.465 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685593E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685593E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812297E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812297E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748293E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748293E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125592E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125592E-02 :DEN : DENSITY INTEGRALS = -15949.672326 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22509 -0.39660 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61758 0.22509 -0.84268 v5,v5c,v5x -1.21110 -0.39660 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00381 -0.64520 v5,v5c,v5x 0.35860 1.00381 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187478 -3.3187478 -3.3136431 -3.3136431 -3.3049765 :EIG00006: -3.3038292 -1.6914877 -1.6740473 -0.7678866 -0.6602783 :EIG00011: -0.5031721 -0.5031721 -0.4784717 -0.4681471 -0.4681471 :EIG00016: -0.3797888 -0.2203345 -0.1125819 0.2689567 0.3084924 :EIG00021: 0.3146644 0.3306256 0.3306256 0.3434475 0.3434475 :EIG00026: 0.3572719 0.4007954 0.4063791 0.4063791 0.4521749 :EIG00031: 0.4521749 0.5170409 0.5502410 0.5809007 0.5850356 :EIG00036: 0.5850356 0.6050048 0.7367598 0.7876724 0.8006143 :EIG00041: 0.8006143 0.8124443 0.8750226 0.8801455 0.8893227 :EIG00046: 0.8893227 0.8988388 0.8988388 0.9006565 0.9022943 :EIG00051: 0.9106697 0.9106697 0.9147574 0.9194565 0.9240244 :EIG00056: 0.9240244 0.9550663 0.9734552 1.0000819 1.0323644 :EIG00061: 1.0557625 1.0891890 1.1239585 1.1239585 1.1247747 :EIG00066: 1.1299765 1.1299765 1.2249072 1.2981102 1.2981102 :EIG00071: 1.3101724 1.3895638 1.4508668 1.4508668 1.4801876 :EIG00076: 1.5034118 1.5182643 1.5730738 1.6779288 1.6779288 :EIG00081: 1.7019271 1.7509380 1.7509380 1.9063325 1.9476809 :EIG00086: 1.9476809 1.9626477 1.9909920 1.9909920 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383745 0.448680 2.00000000 :BAN00029: 29 0.400819 0.452670 2.00000000 :BAN00030: 30 0.424909 0.462782 2.00000000 :BAN00031: 31 0.452175 0.477891 2.00000000 :BAN00032: 32 0.464472 0.522951 2.00000000 :BAN00033: 33 0.491548 0.550241 2.00000000 :BAN00034: 34 0.492964 0.585478 1.99851313 :BAN00035: 35 0.521134 0.585478 1.99715579 :BAN00036: 36 0.530400 0.599293 1.77834952 :BAN00037: 37 0.550645 0.708022 0.12072900 :BAN00038: 38 0.552123 0.738326 0.10525257 :BAN00039: 39 0.627625 0.788707 0.00000000 :BAN00040: 40 0.628050 0.800614 0.00000000 :BAN00041: 41 0.791614 0.876873 0.00000000 :BAN00042: 42 0.812444 0.878058 0.00000000 :BAN00043: 43 0.856661 0.884059 0.00000000 Energy to separate low and high energystates: 0.16497 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08370 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65431 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868273 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1095 0.0246 2.0966 4.2800 0.0000 1.2515 1.2976 1.0848 2.4757 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4006 0.3173 0.4109 6.0191 0.5063 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.587319 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906867 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0983 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3346 0.0014 -1.4306 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4125 1.6703 0.4120 0.0969 0.4999 0.0098 0.5073 :VZZ002: EFG INSIDE SPHERE 2 = -0.374288 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418921 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303132 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446253 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2882 0.3482 0.3604 0.3463 0.1565 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.112647 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.388474263 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1708892547 = 26.1122643589 sum_i Sigma_oo(i)*n(i)/2= 81.53282775 *n/2= 81.54980098 :EORB -0.643688207534 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212739096 Ry :2S 001: 2S -59.140393369 Ry :2PP001: 2P* -50.842332183 Ry :2P 001: 2P -49.924931592 Ry :3S 001: 3S -5.805720289 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.859 0.000 0.000 -399.859 :1S 002: 1S -152.080498813 Ry :2S 002: 2S -11.709668624 Ry :2PP002: 2P* -8.115041721 Ry :2P 002: 2P -8.047726341 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507830448 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.838 0.000 0.000 -791.838 :1S 004: 1S -2844.631887009 Ry :2S 004: 2S -451.616083531 Ry :2PP004: 2P* -425.830384140 Ry :2P 004: 2P -395.465033999 Ry :3S 004: 3S -95.621002559 Ry :3PP004: 3P* -84.755039128 Ry :3P 004: 3P -78.836558643 Ry :3DD004: 3D* -59.814707847 Ry :3D 004: 3D -58.548550754 Ry :4S 004: 4S -18.327161359 Ry :4PP004: 4P* -14.330373239 Ry :4P 004: 4P -13.072636934 Ry :4DD004: 4D* -6.524298385 Ry :4D 004: 4D -6.306195963 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201306 0.000000 14883.119644 14889.320949 :RTO002: 2 12.229384 0.000000 2355.950449 2368.179833 :RTO003: 3 15.205316 0.000000 304.047035 319.252351 :RTO004: 4 321.397848 0.000000 350518.773013 350840.170861 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7193354 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667472 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059368 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189209 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434486 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303279 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666040 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057668 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189087 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435565 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003021 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001516 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000125 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000798 :DIS : CHARGE DISTANCE ( 0.0003021 for atom 1 spin 1) 0.0001365 :BIG check (qbig,qrms,qtot) 0.101D-03 0.123D-03 0.136D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73678 DISTAN 0.0001685 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002333 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 262 :INFO : Reduction 6.4664 Expected 0.9881 Next 0.1186 All 7.4343 :INFO : Bounds 0.506D-01 0.200D+00 0.843D+00 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 3.792 RED 6.466 PRED 0.988 NEXT 0.119 :INFO : DMIXM and Projections 0.506D-01 0.119D+00 :DIRP : |BROYD|= 0.127D-03 |PRATT|= 0.121D-03 ANGLE= 135.6 DEGREES :DIRB : |BROYD|= 0.371D-03 |PRATT|= 0.510D-03 ANGLE= 127.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303392 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665992 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057602 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189083 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435627 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553221 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.919 0.000 0.000 48.919 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.627 0.000 0.000 127.627 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.919 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.627 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.919000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.627000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE658:658. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51508E+00 :EFG001: EFG = 1.62419 *10**21 V / m**2 V20 TOT/SRF= 1.40659 -0.07422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81210 0.00000 0.00000 -0.81210 0.00000 0.00000 0.00000 -0.81210 0.00000 0.00000 -0.81210 0.00000 0.00000 0.00000 1.62419 0.00000 0.00000 1.62419 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.46977 *10**21 V / m**2 V20 TOT/SRF= -0.40683 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23488 0.00000 0.00000 0.23488 0.00000 0.00000 0.00000 0.23488 0.00000 0.00000 0.23488 0.00000 0.00000 0.00000 -0.46977 0.00000 0.00000 -0.46977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66623E+00 :EFG003: EFG = 1.22716 *10**21 V / m**2 V20 TOT/SRF= 1.06276 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61358 0.00000 0.00000 -0.61358 0.00000 0.00000 0.00000 -0.61358 0.00000 0.00000 -0.61358 0.00000 0.00000 0.00000 1.22716 0.00000 0.00000 1.22716 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.10770 *10**21 V / m**2 V20 TOT/SRF= 0.95929 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55385 0.00000 0.00000 -0.55385 0.00000 0.00000 0.00000 -0.55385 0.00000 0.00000 -0.55385 0.00000 0.00000 0.00000 1.10770 0.00000 0.00000 1.10770 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.688 0.000 0.000 448.688 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.572 0.000 0.000 919.572 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685519E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685519E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2811993E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2811993E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748269E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748269E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125599E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125599E-02 :DEN : DENSITY INTEGRALS = -15949.672884 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22510 -0.39660 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61758 0.22510 -0.84268 v5,v5c,v5x -1.21110 -0.39660 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00381 -0.64520 v5,v5c,v5x 0.35860 1.00381 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187517 -3.3187517 -3.3136470 -3.3136470 -3.3049886 :EIG00006: -3.3038413 -1.6914834 -1.6740429 -0.7678844 -0.6602767 :EIG00011: -0.5031684 -0.5031684 -0.4784682 -0.4681433 -0.4681433 :EIG00016: -0.3797865 -0.2203367 -0.1125854 0.2689565 0.3084883 :EIG00021: 0.3146660 0.3306272 0.3306272 0.3434424 0.3434424 :EIG00026: 0.3572713 0.4007936 0.4063755 0.4063755 0.4521764 :EIG00031: 0.4521764 0.5170334 0.5502382 0.5808943 0.5850297 :EIG00036: 0.5850297 0.6050026 0.7367586 0.7876720 0.8006091 :EIG00041: 0.8006091 0.8124467 0.8750204 0.8801515 0.8893288 :EIG00046: 0.8893288 0.8988446 0.8988446 0.9006625 0.9022986 :EIG00051: 0.9106760 0.9106760 0.9147574 0.9194619 0.9240307 :EIG00056: 0.9240307 0.9550687 0.9734593 1.0000837 1.0323668 :EIG00061: 1.0557651 1.0891888 1.1239587 1.1239587 1.1247741 :EIG00066: 1.1299780 1.1299780 1.2249064 1.2981100 1.2981100 :EIG00071: 1.3101725 1.3895636 1.4508668 1.4508668 1.4801855 :EIG00076: 1.5034096 1.5182616 1.5730739 1.6779279 1.6779279 :EIG00081: 1.7019258 1.7509381 1.7509381 1.9063321 1.9476797 :EIG00086: 1.9476797 1.9626467 1.9909915 1.9909915 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383745 0.448677 2.00000000 :BAN00029: 29 0.400817 0.452670 2.00000000 :BAN00030: 30 0.424909 0.462776 2.00000000 :BAN00031: 31 0.452176 0.477887 2.00000000 :BAN00032: 32 0.464467 0.522943 2.00000000 :BAN00033: 33 0.491543 0.550238 2.00000000 :BAN00034: 34 0.492958 0.585473 1.99851305 :BAN00035: 35 0.521128 0.585473 1.99715585 :BAN00036: 36 0.530393 0.599287 1.77837306 :BAN00037: 37 0.550643 0.708018 0.12071769 :BAN00038: 38 0.552120 0.738325 0.10524035 :BAN00039: 39 0.627620 0.788704 0.00000000 :BAN00040: 40 0.628045 0.800609 0.00000000 :BAN00041: 41 0.791610 0.876879 0.00000000 :BAN00042: 42 0.812447 0.878063 0.00000000 :BAN00043: 43 0.856664 0.884063 0.00000000 Energy to separate low and high energystates: 0.16496 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08370 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65430 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868306 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1095 0.0246 2.0966 4.2800 0.0000 1.2516 1.2975 1.0847 2.4757 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2712 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4006 0.3173 0.4110 6.0191 0.5063 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.584870 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906870 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0983 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3346 0.0014 -1.4306 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4125 1.6703 0.4120 0.0969 0.4999 0.0098 0.5073 :VZZ002: EFG INSIDE SPHERE 2 = -0.374337 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418920 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303111 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446238 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2882 0.3482 0.3604 0.3463 0.1565 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.112642 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.388583994 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1708892547 = 26.1122643589 sum_i Sigma_oo(i)*n(i)/2= 81.53282775 *n/2= 81.54980098 :EORB -0.643688207534 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212748095 Ry :2S 001: 2S -59.140402432 Ry :2PP001: 2P* -50.842341251 Ry :2P 001: 2P -49.924940660 Ry :3S 001: 3S -5.805727164 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.768 0.000 0.000 -399.768 :1S 002: 1S -152.080509088 Ry :2S 002: 2S -11.709676626 Ry :2PP002: 2P* -8.115049898 Ry :2P 002: 2P -8.047734510 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507828747 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.941 0.000 0.000 -791.941 :1S 004: 1S -2844.631871187 Ry :2S 004: 2S -451.616069044 Ry :2PP004: 2P* -425.830369367 Ry :2P 004: 2P -395.465019327 Ry :3S 004: 3S -95.620990588 Ry :3PP004: 3P* -84.755027029 Ry :3P 004: 3P -78.836546680 Ry :3DD004: 3D* -59.814695534 Ry :3D 004: 3D -58.548538487 Ry :4S 004: 4S -18.327152582 Ry :4PP004: 4P* -14.330364585 Ry :4P 004: 4P -13.072628457 Ry :4DD004: 4D* -6.524290257 Ry :4D 004: 4D -6.306187894 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201313 0.000000 14883.119698 14889.321010 :RTO002: 2 12.229418 0.000000 2355.950460 2368.179878 :RTO003: 3 15.205316 0.000000 304.047034 319.252350 :RTO004: 4 321.397575 0.000000 350518.772360 350840.169935 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7192970 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667800 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059389 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189203 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434335 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303392 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665992 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057602 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189083 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435627 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003331 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001592 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000123 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000949 :DIS : CHARGE DISTANCE ( 0.0003331 for atom 1 spin 1) 0.0001499 :BIG check (qbig,qrms,qtot) 0.111D-03 0.135D-03 0.150D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73674 DISTAN 0.0001765 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002433 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 263 :INFO : Reduction 1.0455 Expected 0.1186 Next 0.1047 All 1.0433 :INFO : Bounds 0.485D-01 0.200D+00 0.955D+00 0.485D-01 :DIRM : MEMORY 8/8 RESCALE 3.766 RED 1.045 PRED 0.119 NEXT 0.105 :INFO : DMIXM and Projections 0.485D-01 0.105D+00 :DIRP : |BROYD|= 0.789D-04 |PRATT|= 0.121D-03 ANGLE= 26.4 DEGREES :DIRB : |BROYD|= 0.199D-03 |PRATT|= 0.509D-03 ANGLE= 28.9 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303309 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666031 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057666 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189085 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435563 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553227 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.920 0.000 0.000 48.920 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.631 0.000 0.000 127.631 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.920 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.631 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.920000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.631000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE659:659. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51508E+00 :EFG001: EFG = 1.62149 *10**21 V / m**2 V20 TOT/SRF= 1.40425 -0.07423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81074 0.00000 0.00000 -0.81074 0.00000 0.00000 0.00000 -0.81074 0.00000 0.00000 -0.81074 0.00000 0.00000 0.00000 1.62149 0.00000 0.00000 1.62149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.46948 *10**21 V / m**2 V20 TOT/SRF= -0.40658 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23474 0.00000 0.00000 0.23474 0.00000 0.00000 0.00000 0.23474 0.00000 0.00000 0.23474 0.00000 0.00000 0.00000 -0.46948 0.00000 0.00000 -0.46948 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66623E+00 :EFG003: EFG = 1.22708 *10**21 V / m**2 V20 TOT/SRF= 1.06268 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61354 0.00000 0.00000 -0.61354 0.00000 0.00000 0.00000 -0.61354 0.00000 0.00000 -0.61354 0.00000 0.00000 0.00000 1.22708 0.00000 0.00000 1.22708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10421E+00 :EFG004: EFG = 1.10851 *10**21 V / m**2 V20 TOT/SRF= 0.96000 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55426 0.00000 0.00000 -0.55426 0.00000 0.00000 0.00000 -0.55426 0.00000 0.00000 -0.55426 0.00000 0.00000 0.00000 1.10851 0.00000 0.00000 1.10851 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.740 0.000 0.000 448.740 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.483 0.000 0.000 919.483 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685565E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685565E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812115E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812115E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748293E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748293E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125605E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125605E-02 :DEN : DENSITY INTEGRALS = -15949.672006 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22509 -0.39660 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61758 0.22509 -0.84268 v5,v5c,v5x -1.21110 -0.39660 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00380 -0.64520 v5,v5c,v5x 0.35860 1.00380 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187501 -3.3187501 -3.3136454 -3.3136454 -3.3049775 :EIG00006: -3.3038302 -1.6914886 -1.6740482 -0.7678874 -0.6602792 :EIG00011: -0.5031729 -0.5031729 -0.4784724 -0.4681479 -0.4681479 :EIG00016: -0.3797894 -0.2203344 -0.1125819 0.2689560 0.3084922 :EIG00021: 0.3146636 0.3306250 0.3306250 0.3434470 0.3434470 :EIG00026: 0.3572711 0.4007941 0.4063789 0.4063789 0.4521741 :EIG00031: 0.4521741 0.5170406 0.5502389 0.5809002 0.5850347 :EIG00036: 0.5850347 0.6050029 0.7367592 0.7876719 0.8006135 :EIG00041: 0.8006135 0.8124437 0.8750213 0.8801443 0.8893215 :EIG00046: 0.8893215 0.8988376 0.8988376 0.9006552 0.9022933 :EIG00051: 0.9106685 0.9106685 0.9147570 0.9194553 0.9240231 :EIG00056: 0.9240231 0.9550656 0.9734542 1.0000813 1.0323637 :EIG00061: 1.0557617 1.0891887 1.1239582 1.1239582 1.1247742 :EIG00066: 1.1299761 1.1299761 1.2249069 1.2981097 1.2981097 :EIG00071: 1.3101720 1.3895635 1.4508665 1.4508665 1.4801872 :EIG00076: 1.5034118 1.5182640 1.5730732 1.6779284 1.6779284 :EIG00081: 1.7019271 1.7509375 1.7509375 1.9063323 1.9476805 :EIG00086: 1.9476805 1.9626474 1.9909917 1.9909917 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383744 0.448679 2.00000000 :BAN00029: 29 0.400818 0.452669 2.00000000 :BAN00030: 30 0.424908 0.462781 2.00000000 :BAN00031: 31 0.452174 0.477890 2.00000000 :BAN00032: 32 0.464471 0.522950 2.00000000 :BAN00033: 33 0.491547 0.550239 2.00000000 :BAN00034: 34 0.492963 0.585477 1.99851343 :BAN00035: 35 0.521132 0.585477 1.99715645 :BAN00036: 36 0.530399 0.599292 1.77834605 :BAN00037: 37 0.550644 0.708021 0.12073040 :BAN00038: 38 0.552122 0.738326 0.10525368 :BAN00039: 39 0.627623 0.788707 0.00000000 :BAN00040: 40 0.628048 0.800614 0.00000000 :BAN00041: 41 0.791614 0.876872 0.00000000 :BAN00042: 42 0.812444 0.878057 0.00000000 :BAN00043: 43 0.856660 0.884058 0.00000000 Energy to separate low and high energystates: 0.16497 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08370 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65431 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868281 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1095 0.0246 2.0966 4.2800 0.0000 1.2515 1.2976 1.0848 2.4757 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4006 0.3173 0.4109 6.0191 0.5063 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.587652 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906865 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0983 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3346 0.0014 -1.4306 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4125 1.6703 0.4120 0.0969 0.4999 0.0098 0.5073 :VZZ002: EFG INSIDE SPHERE 2 = -0.374266 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418921 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303123 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446253 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2882 0.3482 0.3604 0.3463 0.1565 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.112632 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.388538068 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1708892547 = 26.1122643589 sum_i Sigma_oo(i)*n(i)/2= 81.53282775 *n/2= 81.54980098 :EORB -0.643688207534 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212743552 Ry :2S 001: 2S -59.140397442 Ry :2PP001: 2P* -50.842336320 Ry :2P 001: 2P -49.924935723 Ry :3S 001: 3S -5.805722277 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.821 0.000 0.000 -399.821 :1S 002: 1S -152.080499441 Ry :2S 002: 2S -11.709668774 Ry :2PP002: 2P* -8.115041903 Ry :2P 002: 2P -8.047726523 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507831622 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.854 0.000 0.000 -791.854 :1S 004: 1S -2844.631888551 Ry :2S 004: 2S -451.616085231 Ry :2PP004: 2P* -425.830385808 Ry :2P 004: 2P -395.465035678 Ry :3S 004: 3S -95.621004434 Ry :3PP004: 3P* -84.755040996 Ry :3P 004: 3P -78.836560514 Ry :3DD004: 3D* -59.814709706 Ry :3D 004: 3D -58.548552614 Ry :4S 004: 4S -18.327162980 Ry :4PP004: 4P* -14.330374836 Ry :4P 004: 4P -13.072638502 Ry :4DD004: 4D* -6.524299891 Ry :4D 004: 4D -6.306197459 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201298 0.000000 14883.119722 14889.321020 :RTO002: 2 12.229383 0.000000 2355.950438 2368.179821 :RTO003: 3 15.205317 0.000000 304.047035 319.252353 :RTO004: 4 321.397874 0.000000 350518.773077 350840.170952 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7193236 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667555 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059338 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189212 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434489 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303309 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666031 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057666 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189085 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435563 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003151 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001492 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000132 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000797 :DIS : CHARGE DISTANCE ( 0.0003151 for atom 1 spin 1) 0.0001393 :BIG check (qbig,qrms,qtot) 0.105D-03 0.127D-03 0.139D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73675 DISTAN 0.0001697 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002350 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 264 :INFO : Reduction 0.9635 Expected 0.1047 Next 0.0707 All 0.9656 :INFO : Bounds 0.502D-01 0.200D+00 0.141D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.746 RED 0.963 PRED 0.105 NEXT 0.071 :INFO : DMIXM and Projections 0.502D-01 0.707D-01 :DIRP : |BROYD|= 0.319D-03 |PRATT|= 0.120D-03 ANGLE= 26.0 DEGREES :DIRB : |BROYD|= 0.832D-03 |PRATT|= 0.509D-03 ANGLE= 28.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303070 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666118 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057893 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189088 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435365 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553222 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.919 0.000 0.000 48.919 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.629 0.000 0.000 127.629 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.919 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.629 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.919000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.629000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE660:660. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51508E+00 :EFG001: EFG = 1.61019 *10**21 V / m**2 V20 TOT/SRF= 1.39447 -0.07428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80510 0.00000 0.00000 -0.80510 0.00000 0.00000 0.00000 -0.80510 0.00000 0.00000 -0.80510 0.00000 0.00000 0.00000 1.61019 0.00000 0.00000 1.61019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46826 *10**21 V / m**2 V20 TOT/SRF= -0.40552 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23413 0.00000 0.00000 0.23413 0.00000 0.00000 0.00000 0.23413 0.00000 0.00000 0.23413 0.00000 0.00000 0.00000 -0.46826 0.00000 0.00000 -0.46826 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66623E+00 :EFG003: EFG = 1.22672 *10**21 V / m**2 V20 TOT/SRF= 1.06237 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61336 0.00000 0.00000 -0.61336 0.00000 0.00000 0.00000 -0.61336 0.00000 0.00000 -0.61336 0.00000 0.00000 0.00000 1.22672 0.00000 0.00000 1.22672 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10421E+00 :EFG004: EFG = 1.11173 *10**21 V / m**2 V20 TOT/SRF= 0.96278 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55586 0.00000 0.00000 -0.55586 0.00000 0.00000 0.00000 -0.55586 0.00000 0.00000 -0.55586 0.00000 0.00000 0.00000 1.11173 0.00000 0.00000 1.11173 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.001 0.000 0.000 449.001 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.905 0.000 0.000 918.905 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685729E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685729E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812633E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812633E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748370E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748370E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125616E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125616E-02 :DEN : DENSITY INTEGRALS = -15949.668796 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22509 -0.39663 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61758 0.22509 -0.84268 v5,v5c,v5x -1.21112 -0.39663 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00380 -0.64520 v5,v5c,v5x 0.35860 1.00380 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187613 -3.3187613 -3.3136566 -3.3136566 -3.3049477 :EIG00006: -3.3038004 -1.6915011 -1.6740611 -0.7678919 -0.6602811 :EIG00011: -0.5031826 -0.5031826 -0.4784821 -0.4681583 -0.4681583 :EIG00016: -0.3797955 -0.2203322 -0.1125753 0.2689535 0.3085010 :EIG00021: 0.3146613 0.3306224 0.3306224 0.3434553 0.3434553 :EIG00026: 0.3572679 0.4007804 0.4063841 0.4063841 0.4521720 :EIG00031: 0.4521720 0.5170577 0.5502247 0.5809151 0.5850422 :EIG00036: 0.5850422 0.6049865 0.7367606 0.7876716 0.8006226 :EIG00041: 0.8006226 0.8124365 0.8750141 0.8801258 0.8893023 :EIG00046: 0.8893023 0.8988186 0.8988186 0.9006358 0.9022793 :EIG00051: 0.9106478 0.9106478 0.9147548 0.9194381 0.9240030 :EIG00056: 0.9240030 0.9550595 0.9734399 1.0000767 1.0323562 :EIG00061: 1.0557552 1.0891876 1.1239559 1.1239559 1.1247765 :EIG00066: 1.1299712 1.1299712 1.2249092 1.2981095 1.2981095 :EIG00071: 1.3101721 1.3895616 1.4508646 1.4508646 1.4801864 :EIG00076: 1.5034158 1.5182696 1.5730736 1.6779276 1.6779276 :EIG00081: 1.7019268 1.7509373 1.7509373 1.9063320 1.9476834 :EIG00086: 1.9476834 1.9626496 1.9909913 1.9909913 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383743 0.448681 2.00000000 :BAN00029: 29 0.400804 0.452667 2.00000000 :BAN00030: 30 0.424908 0.462787 2.00000000 :BAN00031: 31 0.452172 0.477886 2.00000000 :BAN00032: 32 0.464478 0.522968 2.00000000 :BAN00033: 33 0.491554 0.550225 2.00000000 :BAN00034: 34 0.492965 0.585485 1.99852001 :BAN00035: 35 0.521133 0.585485 1.99717052 :BAN00036: 36 0.530407 0.599306 1.77822238 :BAN00037: 37 0.550639 0.708026 0.12078201 :BAN00038: 38 0.552120 0.738327 0.10530507 :BAN00039: 39 0.627619 0.788712 0.00000000 :BAN00040: 40 0.628044 0.800623 0.00000000 :BAN00041: 41 0.791621 0.876854 0.00000000 :BAN00042: 42 0.812436 0.878042 0.00000000 :BAN00043: 43 0.856649 0.884042 0.00000000 Energy to separate low and high energystates: 0.16497 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08371 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65431 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868274 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1095 0.0246 2.0966 4.2800 0.0000 1.2514 1.2976 1.0849 2.4756 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4006 0.3173 0.4109 6.0191 0.5063 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.599020 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906835 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0983 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3346 0.0014 -1.4306 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4125 1.6703 0.4120 0.0969 0.4999 0.0098 0.5073 :VZZ002: EFG INSIDE SPHERE 2 = -0.373781 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418916 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303202 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446285 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2882 0.3482 0.3604 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.112939 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.388602448 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1708892547 = 26.1122643589 sum_i Sigma_oo(i)*n(i)/2= 81.53282775 *n/2= 81.54980098 :EORB -0.643688207534 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212746743 Ry :2S 001: 2S -59.140397945 Ry :2PP001: 2P* -50.842337223 Ry :2P 001: 2P -49.924936590 Ry :3S 001: 3S -5.805719741 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.059 0.000 0.000 -400.059 :1S 002: 1S -152.080470543 Ry :2S 002: 2S -11.709646289 Ry :2PP002: 2P* -8.115018911 Ry :2P 002: 2P -8.047703558 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507836589 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.319 0.000 0.000 -791.319 :1S 004: 1S -2844.631944139 Ry :2S 004: 2S -451.616136210 Ry :2PP004: 2P* -425.830437780 Ry :2P 004: 2P -395.465087299 Ry :3S 004: 3S -95.621046426 Ry :3PP004: 3P* -84.755083447 Ry :3P 004: 3P -78.836602465 Ry :3DD004: 3D* -59.814752937 Ry :3D 004: 3D -58.548595675 Ry :4S 004: 4S -18.327192629 Ry :4PP004: 4P* -14.330403988 Ry :4P 004: 4P -13.072666941 Ry :4DD004: 4D* -6.524326937 Ry :4D 004: 4D -6.306224269 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201285 0.000000 14883.119873 14889.321158 :RTO002: 2 12.229268 0.000000 2355.950359 2368.179627 :RTO003: 3 15.205319 0.000000 304.047040 319.252359 :RTO004: 4 321.398747 0.000000 350518.775789 350840.174536 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7193454 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667477 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059039 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189156 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434813 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303070 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666118 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057893 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189088 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435365 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003048 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001030 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000132 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000498 :DIS : CHARGE DISTANCE ( 0.0003048 for atom 1 spin 1) 0.0001177 :BIG check (qbig,qrms,qtot) 0.102D-03 0.115D-03 0.118D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73680 DISTAN 0.0001414 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002078 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 265 :INFO : Reduction 0.8590 Expected 0.0707 Next 0.0734 All 0.8813 :INFO : Bounds 0.570D-01 0.200D+00 0.136D+01 0.570D-01 :DIRM : MEMORY 8/8 RESCALE 3.738 RED 0.859 PRED 0.071 NEXT 0.073 :INFO : DMIXM and Projections 0.570D-01 0.734D-01 :DIRP : |BROYD|= 0.970D-04 |PRATT|= 0.113D-03 ANGLE= 32.5 DEGREES :DIRB : |BROYD|= 0.243D-03 |PRATT|= 0.509D-03 ANGLE= 28.0 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7302994 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666148 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057929 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189088 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435338 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553214 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.942 0.000 0.000 48.942 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.586 0.000 0.000 127.586 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.942 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.586 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.942000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.586000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE661:661. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51508E+00 :EFG001: EFG = 1.60735 *10**21 V / m**2 V20 TOT/SRF= 1.39201 -0.07430 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80367 0.00000 0.00000 -0.80367 0.00000 0.00000 0.00000 -0.80367 0.00000 0.00000 -0.80367 0.00000 0.00000 0.00000 1.60735 0.00000 0.00000 1.60735 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46777 *10**21 V / m**2 V20 TOT/SRF= -0.40510 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23388 0.00000 0.00000 0.23388 0.00000 0.00000 0.00000 0.23388 0.00000 0.00000 0.23388 0.00000 0.00000 0.00000 -0.46777 0.00000 0.00000 -0.46777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66623E+00 :EFG003: EFG = 1.22663 *10**21 V / m**2 V20 TOT/SRF= 1.06229 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61331 0.00000 0.00000 -0.61331 0.00000 0.00000 0.00000 -0.61331 0.00000 0.00000 -0.61331 0.00000 0.00000 0.00000 1.22663 0.00000 0.00000 1.22663 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10421E+00 :EFG004: EFG = 1.11274 *10**21 V / m**2 V20 TOT/SRF= 0.96366 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55637 0.00000 0.00000 -0.55637 0.00000 0.00000 0.00000 -0.55637 0.00000 0.00000 -0.55637 0.00000 0.00000 0.00000 1.11274 0.00000 0.00000 1.11274 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.068 0.000 0.000 449.068 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.753 0.000 0.000 918.753 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685764E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685764E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812835E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812835E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748390E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748390E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125613E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125613E-02 :DEN : DENSITY INTEGRALS = -15949.668584 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22510 -0.39663 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61758 0.22510 -0.84268 v5,v5c,v5x -1.21113 -0.39663 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00380 -0.64520 v5,v5c,v5x 0.35860 1.00380 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187639 -3.3187639 -3.3136592 -3.3136592 -3.3049391 :EIG00006: -3.3037918 -1.6915016 -1.6740617 -0.7678913 -0.6602799 :EIG00011: -0.5031828 -0.5031828 -0.4784824 -0.4681586 -0.4681586 :EIG00016: -0.3797954 -0.2203331 -0.1125753 0.2689532 0.3085024 :EIG00021: 0.3146624 0.3306232 0.3306232 0.3434568 0.3434568 :EIG00026: 0.3572673 0.4007763 0.4063845 0.4063845 0.4521731 :EIG00031: 0.4521731 0.5170623 0.5502208 0.5809189 0.5850440 :EIG00036: 0.5850440 0.6049822 0.7367610 0.7876727 0.8006245 :EIG00041: 0.8006245 0.8124364 0.8750119 0.8801247 0.8893010 :EIG00046: 0.8893010 0.8988171 0.8988171 0.9006344 0.9022784 :EIG00051: 0.9106462 0.9106462 0.9147547 0.9194370 0.9240017 :EIG00056: 0.9240017 0.9550597 0.9734391 1.0000770 1.0323563 :EIG00061: 1.0557554 1.0891879 1.1239554 1.1239554 1.1247776 :EIG00066: 1.1299709 1.1299709 1.2249102 1.2981099 1.2981099 :EIG00071: 1.3101730 1.3895613 1.4508642 1.4508642 1.4801854 :EIG00076: 1.5034157 1.5182702 1.5730744 1.6779275 1.6779275 :EIG00081: 1.7019262 1.7509379 1.7509379 1.9063322 1.9476841 :EIG00086: 1.9476841 1.9626503 1.9909913 1.9909913 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383744 0.448681 2.00000000 :BAN00029: 29 0.400800 0.452667 2.00000000 :BAN00030: 30 0.424909 0.462789 2.00000000 :BAN00031: 31 0.452173 0.477885 2.00000000 :BAN00032: 32 0.464480 0.522973 2.00000000 :BAN00033: 33 0.491555 0.550221 2.00000000 :BAN00034: 34 0.492966 0.585486 1.99852175 :BAN00035: 35 0.521134 0.585486 1.99717428 :BAN00036: 36 0.530409 0.599310 1.77818874 :BAN00037: 37 0.550638 0.708026 0.12079596 :BAN00038: 38 0.552119 0.738327 0.10531926 :BAN00039: 39 0.627618 0.788713 0.00000000 :BAN00040: 40 0.628043 0.800625 0.00000000 :BAN00041: 41 0.791623 0.876853 0.00000000 :BAN00042: 42 0.812436 0.878041 0.00000000 :BAN00043: 43 0.856648 0.884041 0.00000000 Energy to separate low and high energystates: 0.16497 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08371 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65432 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868265 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1095 0.0246 2.0966 4.2800 0.0000 1.2514 1.2977 1.0849 2.4756 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4006 0.3173 0.4110 6.0191 0.5063 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.602124 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906834 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0983 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3346 0.0014 -1.4306 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4125 1.6703 0.4120 0.0969 0.4999 0.0098 0.5073 :VZZ002: EFG INSIDE SPHERE 2 = -0.373680 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418914 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303232 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446290 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2882 0.3482 0.3604 0.3463 0.1565 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.113038 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.388568777 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1708892547 = 26.1122643589 sum_i Sigma_oo(i)*n(i)/2= 81.53282775 *n/2= 81.54980098 :EORB -0.643688207534 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212744841 Ry :2S 001: 2S -59.140395722 Ry :2PP001: 2P* -50.842335034 Ry :2P 001: 2P -49.924934399 Ry :3S 001: 3S -5.805718484 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.119 0.000 0.000 -400.119 :1S 002: 1S -152.080467243 Ry :2S 002: 2S -11.709643973 Ry :2PP002: 2P* -8.115016518 Ry :2P 002: 2P -8.047701169 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507835780 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.182 0.000 0.000 -791.182 :1S 004: 1S -2844.631950178 Ry :2S 004: 2S -451.616141561 Ry :2PP004: 2P* -425.830443279 Ry :2P 004: 2P -395.465092745 Ry :3S 004: 3S -95.621050489 Ry :3PP004: 3P* -84.755087574 Ry :3P 004: 3P -78.836606524 Ry :3DD004: 3D* -59.814757174 Ry :3D 004: 3D -58.548599888 Ry :4S 004: 4S -18.327195146 Ry :4PP004: 4P* -14.330406451 Ry :4P 004: 4P -13.072669322 Ry :4DD004: 4D* -6.524329163 Ry :4D 004: 4D -6.306226467 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201285 0.000000 14883.119864 14889.321149 :RTO002: 2 12.229253 0.000000 2355.950352 2368.179605 :RTO003: 3 15.205318 0.000000 304.047041 319.252359 :RTO004: 4 321.398854 0.000000 350518.776229 350840.175083 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7193587 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667392 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059030 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189139 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434858 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7302994 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666148 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057929 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189088 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435338 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002920 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000989 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000130 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000464 :DIS : CHARGE DISTANCE ( 0.0002920 for atom 1 spin 1) 0.0001125 :BIG check (qbig,qrms,qtot) 0.973D-04 0.110D-03 0.113D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73684 DISTAN 0.0001337 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001993 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 266 :INFO : Reduction 0.9526 Expected 0.0734 Next 0.0428 All 0.9587 :INFO : Bounds 0.595D-01 0.200D+00 0.234D+01 0.595D-01 :DIRM : MEMORY 8/8 RESCALE 3.731 RED 0.953 PRED 0.073 NEXT 0.043 :INFO : DMIXM and Projections 0.595D-01 0.428D-01 :DIRP : |BROYD|= 0.466D-03 |PRATT|= 0.111D-03 ANGLE= 34.8 DEGREES :DIRB : |BROYD|= 0.125D-02 |PRATT|= 0.509D-03 ANGLE= 27.7 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7302636 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666263 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058012 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189079 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435328 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553210 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.949 0.000 0.000 48.949 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.571 0.000 0.000 127.571 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.949 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.571 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.949000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.571000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE662:662. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51506E+00 :EFG001: EFG = 1.59450 *10**21 V / m**2 V20 TOT/SRF= 1.38088 -0.07437 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79725 0.00000 0.00000 -0.79725 0.00000 0.00000 0.00000 -0.79725 0.00000 0.00000 -0.79725 0.00000 0.00000 0.00000 1.59450 0.00000 0.00000 1.59450 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.46527 *10**21 V / m**2 V20 TOT/SRF= -0.40293 -0.05023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23263 0.00000 0.00000 0.23263 0.00000 0.00000 0.00000 0.23263 0.00000 0.00000 0.23263 0.00000 0.00000 0.00000 -0.46527 0.00000 0.00000 -0.46527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66624E+00 :EFG003: EFG = 1.22621 *10**21 V / m**2 V20 TOT/SRF= 1.06193 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61310 0.00000 0.00000 -0.61310 0.00000 0.00000 0.00000 -0.61310 0.00000 0.00000 -0.61310 0.00000 0.00000 0.00000 1.22621 0.00000 0.00000 1.22621 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.11724 *10**21 V / m**2 V20 TOT/SRF= 0.96756 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55862 0.00000 0.00000 -0.55862 0.00000 0.00000 0.00000 -0.55862 0.00000 0.00000 -0.55862 0.00000 0.00000 0.00000 1.11724 0.00000 0.00000 1.11724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.364 0.000 0.000 449.364 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.152 0.000 0.000 918.152 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685800E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685800E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813879E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813879E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748464E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748464E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125580E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125580E-02 :DEN : DENSITY INTEGRALS = -15949.669988 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39668 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22511 -0.84268 v5,v5c,v5x -1.21118 -0.39668 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00380 -0.64520 v5,v5c,v5x 0.35860 1.00380 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187813 -3.3187813 -3.3136766 -3.3136766 -3.3049015 :EIG00006: -3.3037541 -1.6914929 -1.6740533 -0.7678814 -0.6602683 :EIG00011: -0.5031738 -0.5031738 -0.4784750 -0.4681499 -0.4681499 :EIG00016: -0.3797883 -0.2203425 -0.1125824 0.2689522 0.3085039 :EIG00021: 0.3146734 0.3306320 0.3306320 0.3434586 0.3434586 :EIG00026: 0.3572640 0.4007502 0.4063809 0.4063809 0.4521840 :EIG00031: 0.4521840 0.5170806 0.5501970 0.5809338 0.5850478 :EIG00036: 0.5850478 0.6049558 0.7367627 0.7876819 0.8006295 :EIG00041: 0.8006295 0.8124443 0.8749975 0.8801354 0.8893109 :EIG00046: 0.8893109 0.8988252 0.8988252 0.9006433 0.9022860 :EIG00051: 0.9106548 0.9106548 0.9147554 0.9194464 0.9240120 :EIG00056: 0.9240120 0.9550673 0.9734474 1.0000846 1.0323653 :EIG00061: 1.0557642 1.0891909 1.1239537 1.1239537 1.1247840 :EIG00066: 1.1299733 1.1299733 1.2249155 1.2981133 1.2981133 :EIG00071: 1.3101807 1.3895602 1.4508621 1.4508621 1.4801758 :EIG00076: 1.5034108 1.5182695 1.5730808 1.6779271 1.6779271 :EIG00081: 1.7019201 1.7509429 1.7509429 1.9063345 1.9476868 :EIG00086: 1.9476868 1.9626537 1.9909916 1.9909916 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383750 0.448679 2.00000000 :BAN00029: 29 0.400774 0.452673 2.00000000 :BAN00030: 30 0.424918 0.462793 2.00000000 :BAN00031: 31 0.452184 0.477873 2.00000000 :BAN00032: 32 0.464483 0.522991 2.00000000 :BAN00033: 33 0.491559 0.550197 2.00000000 :BAN00034: 34 0.492965 0.585490 1.99853127 :BAN00035: 35 0.521130 0.585490 1.99719517 :BAN00036: 36 0.530415 0.599323 1.77802512 :BAN00037: 37 0.550625 0.708028 0.12086197 :BAN00038: 38 0.552110 0.738327 0.10538647 :BAN00039: 39 0.627608 0.788719 0.00000000 :BAN00040: 40 0.628033 0.800630 0.00000000 :BAN00041: 41 0.791629 0.876863 0.00000000 :BAN00042: 42 0.812444 0.878050 0.00000000 :BAN00043: 43 0.856656 0.884050 0.00000000 Energy to separate low and high energystates: 0.16495 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08372 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65432 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868237 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1094 0.0246 2.0966 4.2800 0.0000 1.2512 1.2978 1.0850 2.4755 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4006 0.3173 0.4110 6.0190 0.5063 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.617073 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906845 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0983 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3346 0.0014 -1.4306 0.0004 -1.9306 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4126 1.6703 0.4120 0.0969 0.4999 0.0098 0.5073 :VZZ002: EFG INSIDE SPHERE 2 = -0.373261 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418906 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303396 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446290 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2882 0.3482 0.3604 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.113612 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.388360689 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1708892547 = 26.1122643589 sum_i Sigma_oo(i)*n(i)/2= 81.53282775 *n/2= 81.54980098 :EORB -0.643688207534 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212733861 Ry :2S 001: 2S -59.140384732 Ry :2PP001: 2P* -50.842323949 Ry :2P 001: 2P -49.924923326 Ry :3S 001: 3S -5.805716643 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.365 0.000 0.000 -400.365 :1S 002: 1S -152.080466881 Ry :2S 002: 2S -11.709645996 Ry :2PP002: 2P* -8.115018360 Ry :2P 002: 2P -8.047703021 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507824790 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.655 0.000 0.000 -790.655 :1S 004: 1S -2844.631941168 Ry :2S 004: 2S -451.616131678 Ry :2PP004: 2P* -425.830433577 Ry :2P 004: 2P -395.465082979 Ry :3S 004: 3S -95.621039409 Ry :3PP004: 3P* -84.755076546 Ry :3P 004: 3P -78.836595459 Ry :3DD004: 3D* -59.814746227 Ry :3D 004: 3D -58.548588925 Ry :4S 004: 4S -18.327184396 Ry :4PP004: 4P* -14.330395774 Ry :4P 004: 4P -13.072658725 Ry :4DD004: 4D* -6.524318759 Ry :4D 004: 4D -6.306216092 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201302 0.000000 14883.119685 14889.320988 :RTO002: 2 12.229235 0.000000 2355.950357 2368.179592 :RTO003: 3 15.205317 0.000000 304.047041 319.252357 :RTO004: 4 321.398789 0.000000 350518.776958 350840.175747 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7194093 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667107 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059139 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189062 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434858 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7302636 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666263 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058012 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189079 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435328 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002249 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001002 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000115 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000417 :DIS : CHARGE DISTANCE ( 0.0002249 for atom 1 spin 1) 0.0000946 :BIG check (qbig,qrms,qtot) 0.750D-04 0.884D-04 0.946D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73703 DISTAN 0.0000994 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001574 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 267 :INFO : Reduction 0.7669 Expected 0.0428 Next 0.0523 All 0.7873 :INFO : Bounds 0.755D-01 0.200D+00 0.191D+01 0.755D-01 :DIRM : MEMORY 8/8 RESCALE 3.731 RED 0.767 PRED 0.043 NEXT 0.052 :INFO : DMIXM and Projections 0.755D-01 0.523D-01 :DIRP : |BROYD|= 0.549D-04 |PRATT|= 0.105D-03 ANGLE= 32.7 DEGREES :DIRB : |BROYD|= 0.203D-03 |PRATT|= 0.509D-03 ANGLE= 26.8 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7302581 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666266 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058039 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189072 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435332 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553196 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.999 0.000 0.000 48.999 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.497 0.000 0.000 127.497 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.999 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.497 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.999000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.497000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE663:663. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51506E+00 :EFG001: EFG = 1.59258 *10**21 V / m**2 V20 TOT/SRF= 1.37922 -0.07439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79629 0.00000 0.00000 -0.79629 0.00000 0.00000 0.00000 -0.79629 0.00000 0.00000 -0.79629 0.00000 0.00000 0.00000 1.59258 0.00000 0.00000 1.59258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.46503 *10**21 V / m**2 V20 TOT/SRF= -0.40272 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23251 0.00000 0.00000 0.23251 0.00000 0.00000 0.00000 0.23251 0.00000 0.00000 0.23251 0.00000 0.00000 0.00000 -0.46503 0.00000 0.00000 -0.46503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66624E+00 :EFG003: EFG = 1.22619 *10**21 V / m**2 V20 TOT/SRF= 1.06191 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61310 0.00000 0.00000 -0.61310 0.00000 0.00000 0.00000 -0.61310 0.00000 0.00000 -0.61310 0.00000 0.00000 0.00000 1.22619 0.00000 0.00000 1.22619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.11762 *10**21 V / m**2 V20 TOT/SRF= 0.96788 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55881 0.00000 0.00000 -0.55881 0.00000 0.00000 0.00000 -0.55881 0.00000 0.00000 -0.55881 0.00000 0.00000 0.00000 1.11762 0.00000 0.00000 1.11762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.382 0.000 0.000 449.382 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.215 0.000 0.000 918.215 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685746E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685746E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813985E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813985E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748469E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748469E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125578E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125578E-02 :DEN : DENSITY INTEGRALS = -15949.670344 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39668 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22511 -0.84268 v5,v5c,v5x -1.21118 -0.39668 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00380 -0.64520 v5,v5c,v5x 0.35860 1.00380 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187835 -3.3187835 -3.3136787 -3.3136787 -3.3048945 :EIG00006: -3.3037471 -1.6914923 -1.6740526 -0.7678816 -0.6602688 :EIG00011: -0.5031733 -0.5031733 -0.4784746 -0.4681494 -0.4681494 :EIG00016: -0.3797881 -0.2203427 -0.1125821 0.2689516 0.3085051 :EIG00021: 0.3146732 0.3306317 0.3306317 0.3434600 0.3434600 :EIG00026: 0.3572631 0.4007469 0.4063813 0.4063813 0.4521837 :EIG00031: 0.4521837 0.5170844 0.5501939 0.5809368 0.5850494 :EIG00036: 0.5850494 0.6049523 0.7367631 0.7876836 0.8006312 :EIG00041: 0.8006312 0.8124456 0.8749961 0.8801365 0.8893121 :EIG00046: 0.8893121 0.8988264 0.8988264 0.9006446 0.9022871 :EIG00051: 0.9106561 0.9106561 0.9147560 0.9194476 0.9240132 :EIG00056: 0.9240132 0.9550678 0.9734487 1.0000851 1.0323667 :EIG00061: 1.0557647 1.0891914 1.1239536 1.1239536 1.1247846 :EIG00066: 1.1299734 1.1299734 1.2249159 1.2981137 1.2981137 :EIG00071: 1.3101815 1.3895604 1.4508621 1.4508621 1.4801753 :EIG00076: 1.5034111 1.5182700 1.5730813 1.6779272 1.6779272 :EIG00081: 1.7019200 1.7509431 1.7509431 1.9063351 1.9476872 :EIG00086: 1.9476872 1.9626542 1.9909920 1.9909920 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383750 0.448679 2.00000000 :BAN00029: 29 0.400771 0.452673 2.00000000 :BAN00030: 30 0.424918 0.462794 2.00000000 :BAN00031: 31 0.452184 0.477872 2.00000000 :BAN00032: 32 0.464485 0.522995 2.00000000 :BAN00033: 33 0.491560 0.550194 2.00000000 :BAN00034: 34 0.492965 0.585491 1.99853237 :BAN00035: 35 0.521130 0.585491 1.99719745 :BAN00036: 36 0.530416 0.599325 1.77800035 :BAN00037: 37 0.550624 0.708029 0.12087249 :BAN00038: 38 0.552110 0.738327 0.10539734 :BAN00039: 39 0.627607 0.788721 0.00000000 :BAN00040: 40 0.628032 0.800631 0.00000000 :BAN00041: 41 0.791630 0.876864 0.00000000 :BAN00042: 42 0.812446 0.878051 0.00000000 :BAN00043: 43 0.856658 0.884051 0.00000000 Energy to separate low and high energystates: 0.16495 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08373 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65432 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868231 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1094 0.0246 2.0966 4.2800 0.0000 1.2512 1.2978 1.0850 2.4754 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4006 0.3173 0.4110 6.0190 0.5063 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.619581 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906844 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0983 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3346 0.0014 -1.4306 0.0004 -1.9306 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4126 1.6703 0.4120 0.0969 0.4999 0.0098 0.5073 :VZZ002: EFG INSIDE SPHERE 2 = -0.373192 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418909 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303406 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446290 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2882 0.3482 0.3604 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.113715 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.388334761 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1708892547 = 26.1122643589 sum_i Sigma_oo(i)*n(i)/2= 81.53282775 *n/2= 81.54980098 :EORB -0.643688207534 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212731068 Ry :2S 001: 2S -59.140382164 Ry :2PP001: 2P* -50.842321330 Ry :2P 001: 2P -49.924920712 Ry :3S 001: 3S -5.805715632 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.377 0.000 0.000 -400.377 :1S 002: 1S -152.080464364 Ry :2S 002: 2S -11.709644081 Ry :2PP002: 2P* -8.115016398 Ry :2P 002: 2P -8.047701061 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507825385 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.711 0.000 0.000 -790.711 :1S 004: 1S -2844.631937544 Ry :2S 004: 2S -451.616128297 Ry :2PP004: 2P* -425.830430142 Ry :2P 004: 2P -395.465079563 Ry :3S 004: 3S -95.621036571 Ry :3PP004: 3P* -84.755073679 Ry :3P 004: 3P -78.836592625 Ry :3DD004: 3D* -59.814743310 Ry :3D 004: 3D -58.548586019 Ry :4S 004: 4S -18.327182475 Ry :4PP004: 4P* -14.330393895 Ry :4P 004: 4P -13.072656904 Ry :4DD004: 4D* -6.524317050 Ry :4D 004: 4D -6.306214402 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201303 0.000000 14883.119656 14889.320958 :RTO002: 2 12.229224 0.000000 2355.950355 2368.179579 :RTO003: 3 15.205319 0.000000 304.047040 319.252359 :RTO004: 4 321.398737 0.000000 350518.776842 350840.175579 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7194179 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667049 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059131 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189087 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434855 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7302581 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666266 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058039 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189072 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435332 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002155 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000971 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000122 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000409 :DIS : CHARGE DISTANCE ( 0.0002155 for atom 1 spin 1) 0.0000914 :BIG check (qbig,qrms,qtot) 0.718D-04 0.849D-04 0.914D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73704 DISTAN 0.0000947 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001504 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 268 :INFO : Reduction 0.9539 Expected 0.0523 Next 0.0500 All 0.9554 :INFO : Bounds 0.790D-01 0.200D+00 0.200D+01 0.790D-01 :DIRM : MEMORY 8/8 RESCALE 3.729 RED 0.954 PRED 0.052 NEXT 0.050 :INFO : DMIXM and Projections 0.790D-01 0.500D-01 :DIRP : |BROYD|= 0.970D-04 |PRATT|= 0.105D-03 ANGLE= 25.5 DEGREES :DIRB : |BROYD|= 0.422D-03 |PRATT|= 0.509D-03 ANGLE= 25.9 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7302471 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666253 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058118 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189062 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435331 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553194 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.005 0.000 0.000 49.005 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.504 0.000 0.000 127.504 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.005 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.504 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.005000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.504000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE664:664. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51506E+00 :EFG001: EFG = 1.58861 *10**21 V / m**2 V20 TOT/SRF= 1.37578 -0.07441 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79431 0.00000 0.00000 -0.79431 0.00000 0.00000 0.00000 -0.79431 0.00000 0.00000 -0.79431 0.00000 0.00000 0.00000 1.58861 0.00000 0.00000 1.58861 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.46475 *10**21 V / m**2 V20 TOT/SRF= -0.40248 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23237 0.00000 0.00000 0.23237 0.00000 0.00000 0.00000 0.23237 0.00000 0.00000 0.23237 0.00000 0.00000 0.00000 -0.46475 0.00000 0.00000 -0.46475 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66624E+00 :EFG003: EFG = 1.22621 *10**21 V / m**2 V20 TOT/SRF= 1.06193 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61310 0.00000 0.00000 -0.61310 0.00000 0.00000 0.00000 -0.61310 0.00000 0.00000 -0.61310 0.00000 0.00000 0.00000 1.22621 0.00000 0.00000 1.22621 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.11802 *10**21 V / m**2 V20 TOT/SRF= 0.96823 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55901 0.00000 0.00000 -0.55901 0.00000 0.00000 0.00000 -0.55901 0.00000 0.00000 -0.55901 0.00000 0.00000 0.00000 1.11802 0.00000 0.00000 1.11802 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.399 0.000 0.000 449.399 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.469 0.000 0.000 918.469 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685574E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685574E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814121E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814121E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748474E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748474E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125582E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125582E-02 :DEN : DENSITY INTEGRALS = -15949.670865 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39669 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22511 -0.84268 v5,v5c,v5x -1.21119 -0.39669 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35859 1.00380 -0.64520 v5,v5c,v5x 0.35859 1.00380 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187882 -3.3187882 -3.3136834 -3.3136834 -3.3048797 :EIG00006: -3.3037322 -1.6914928 -1.6740530 -0.7678835 -0.6602715 :EIG00011: -0.5031740 -0.5031740 -0.4784751 -0.4681499 -0.4681499 :EIG00016: -0.3797891 -0.2203417 -0.1125799 0.2689499 0.3085085 :EIG00021: 0.3146713 0.3306300 0.3306300 0.3434635 0.3434635 :EIG00026: 0.3572610 0.4007404 0.4063833 0.4063833 0.4521817 :EIG00031: 0.4521817 0.5170928 0.5501877 0.5809434 0.5850532 :EIG00036: 0.5850532 0.6049449 0.7367640 0.7876866 0.8006353 :EIG00041: 0.8006353 0.8124473 0.8749935 0.8801362 0.8893125 :EIG00046: 0.8893125 0.8988270 0.8988270 0.9006453 0.9022879 :EIG00051: 0.9106566 0.9106566 0.9147572 0.9194480 0.9240137 :EIG00056: 0.9240137 0.9550675 0.9734497 1.0000850 1.0323684 :EIG00061: 1.0557642 1.0891921 1.1239532 1.1239532 1.1247856 :EIG00066: 1.1299731 1.1299731 1.2249167 1.2981142 1.2981142 :EIG00071: 1.3101826 1.3895608 1.4508622 1.4508622 1.4801751 :EIG00076: 1.5034128 1.5182718 1.5730815 1.6779275 1.6779275 :EIG00081: 1.7019206 1.7509430 1.7509430 1.9063361 1.9476880 :EIG00086: 1.9476880 1.9626550 1.9909931 1.9909931 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383748 0.448680 2.00000000 :BAN00029: 29 0.400764 0.452672 2.00000000 :BAN00030: 30 0.424917 0.462798 2.00000000 :BAN00031: 31 0.452182 0.477870 2.00000000 :BAN00032: 32 0.464488 0.523004 2.00000000 :BAN00033: 33 0.491563 0.550188 2.00000000 :BAN00034: 34 0.492967 0.585495 1.99853455 :BAN00035: 35 0.521131 0.585495 1.99720190 :BAN00036: 36 0.530420 0.599331 1.77794837 :BAN00037: 37 0.550622 0.708031 0.12089488 :BAN00038: 38 0.552109 0.738328 0.10542029 :BAN00039: 39 0.627605 0.788724 0.00000000 :BAN00040: 40 0.628031 0.800635 0.00000000 :BAN00041: 41 0.791634 0.876864 0.00000000 :BAN00042: 42 0.812447 0.878051 0.00000000 :BAN00043: 43 0.856659 0.884052 0.00000000 Energy to separate low and high energystates: 0.16495 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08373 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65433 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868223 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1094 0.0246 2.0966 4.2801 0.0000 1.2511 1.2978 1.0851 2.4754 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4006 0.3173 0.4110 6.0190 0.5063 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.624970 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906836 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0983 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3346 0.0014 -1.4306 0.0004 -1.9306 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4126 1.6703 0.4120 0.0969 0.4999 0.0098 0.5073 :VZZ002: EFG INSIDE SPHERE 2 = -0.373021 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418914 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303415 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446292 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2882 0.3482 0.3604 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.113946 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.388309536 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1708892547 = 26.1122643589 sum_i Sigma_oo(i)*n(i)/2= 81.53282775 *n/2= 81.54980098 :EORB -0.643688207534 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212725862 Ry :2S 001: 2S -59.140377447 Ry :2PP001: 2P* -50.842316506 Ry :2P 001: 2P -49.924915898 Ry :3S 001: 3S -5.805713665 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.381 0.000 0.000 -400.381 :1S 002: 1S -152.080455265 Ry :2S 002: 2S -11.709636699 Ry :2PP002: 2P* -8.115008880 Ry :2P 002: 2P -8.047693551 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507827417 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.934 0.000 0.000 -790.934 :1S 004: 1S -2844.631932668 Ry :2S 004: 2S -451.616123995 Ry :2PP004: 2P* -425.830425714 Ry :2P 004: 2P -395.465075180 Ry :3S 004: 3S -95.621033463 Ry :3PP004: 3P* -84.755070510 Ry :3P 004: 3P -78.836589523 Ry :3DD004: 3D* -59.814740035 Ry :3D 004: 3D -58.548582766 Ry :4S 004: 4S -18.327181046 Ry :4PP004: 4P* -14.330392533 Ry :4P 004: 4P -13.072655638 Ry :4DD004: 4D* -6.524315965 Ry :4D 004: 4D -6.306213348 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201301 0.000000 14883.119609 14889.320910 :RTO002: 2 12.229185 0.000000 2355.950343 2368.179529 :RTO003: 3 15.205321 0.000000 304.047039 319.252360 :RTO004: 4 321.398675 0.000000 350518.776533 350840.175208 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7194332 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666971 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059056 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189142 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434876 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7302471 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666253 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058118 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189062 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435331 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002016 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000836 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000137 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000374 :DIS : CHARGE DISTANCE ( 0.0002016 for atom 1 spin 1) 0.0000841 :BIG check (qbig,qrms,qtot) 0.672D-04 0.784D-04 0.841D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73704 DISTAN 0.0000850 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001359 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 269 :INFO : Reduction 0.9007 Expected 0.0500 Next 0.0523 All 0.9038 :INFO : Bounds 0.874D-01 0.200D+00 0.191D+01 0.874D-01 :DIRM : MEMORY 8/8 RESCALE 3.727 RED 0.901 PRED 0.050 NEXT 0.052 :INFO : DMIXM and Projections 0.874D-01 0.523D-01 :DIRP : |BROYD|= 0.957D-04 |PRATT|= 0.104D-03 ANGLE= 30.6 DEGREES :DIRB : |BROYD|= 0.408D-03 |PRATT|= 0.509D-03 ANGLE= 29.7 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7302355 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666251 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058181 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189067 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435322 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553189 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.018 0.000 0.000 49.018 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.535 0.000 0.000 127.535 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.018 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.535 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.018000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.535000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE665:665. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51506E+00 :EFG001: EFG = 1.58513 *10**21 V / m**2 V20 TOT/SRF= 1.37276 -0.07443 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79256 0.00000 0.00000 -0.79256 0.00000 0.00000 0.00000 -0.79256 0.00000 0.00000 -0.79256 0.00000 0.00000 0.00000 1.58513 0.00000 0.00000 1.58513 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46442 *10**21 V / m**2 V20 TOT/SRF= -0.40220 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23221 0.00000 0.00000 0.23221 0.00000 0.00000 0.00000 0.23221 0.00000 0.00000 0.23221 0.00000 0.00000 0.00000 -0.46442 0.00000 0.00000 -0.46442 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66624E+00 :EFG003: EFG = 1.22617 *10**21 V / m**2 V20 TOT/SRF= 1.06189 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61308 0.00000 0.00000 -0.61308 0.00000 0.00000 0.00000 -0.61308 0.00000 0.00000 -0.61308 0.00000 0.00000 0.00000 1.22617 0.00000 0.00000 1.22617 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.11862 *10**21 V / m**2 V20 TOT/SRF= 0.96875 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55931 0.00000 0.00000 -0.55931 0.00000 0.00000 0.00000 -0.55931 0.00000 0.00000 -0.55931 0.00000 0.00000 0.00000 1.11862 0.00000 0.00000 1.11862 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.444 0.000 0.000 449.444 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.579 0.000 0.000 918.579 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685438E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685438E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814301E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814301E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748482E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748482E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125582E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125582E-02 :DEN : DENSITY INTEGRALS = -15949.671320 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39671 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22511 -0.84268 v5,v5c,v5x -1.21120 -0.39671 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64520 v5,v5c,v5x 0.35859 1.00379 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187926 -3.3187926 -3.3136878 -3.3136878 -3.3048670 :EIG00006: -3.3037195 -1.6914925 -1.6740527 -0.7678828 -0.6602706 :EIG00011: -0.5031736 -0.5031736 -0.4784750 -0.4681495 -0.4681495 :EIG00016: -0.3797888 -0.2203422 -0.1125792 0.2689492 0.3085107 :EIG00021: 0.3146722 0.3306306 0.3306306 0.3434658 0.3434658 :EIG00026: 0.3572598 0.4007338 0.4063841 0.4063841 0.4521825 :EIG00031: 0.4521825 0.5170995 0.5501816 0.5809489 0.5850559 :EIG00036: 0.5850559 0.6049378 0.7367650 0.7876892 0.8006384 :EIG00041: 0.8006384 0.8124489 0.8749905 0.8801368 0.8893133 :EIG00046: 0.8893133 0.8988278 0.8988278 0.9006463 0.9022888 :EIG00051: 0.9106573 0.9106573 0.9147578 0.9194488 0.9240146 :EIG00056: 0.9240146 0.9550681 0.9734508 1.0000857 1.0323701 :EIG00061: 1.0557648 1.0891928 1.1239528 1.1239528 1.1247871 :EIG00066: 1.1299730 1.1299730 1.2249177 1.2981150 1.2981150 :EIG00071: 1.3101841 1.3895609 1.4508620 1.4508620 1.4801739 :EIG00076: 1.5034132 1.5182729 1.5730823 1.6779275 1.6779275 :EIG00081: 1.7019202 1.7509437 1.7509437 1.9063369 1.9476889 :EIG00086: 1.9476889 1.9626558 1.9909937 1.9909937 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383749 0.448681 2.00000000 :BAN00029: 29 0.400758 0.452672 2.00000000 :BAN00030: 30 0.424918 0.462800 2.00000000 :BAN00031: 31 0.452183 0.477868 2.00000000 :BAN00032: 32 0.464490 0.523010 2.00000000 :BAN00033: 33 0.491566 0.550182 2.00000000 :BAN00034: 34 0.492968 0.585498 1.99853690 :BAN00035: 35 0.521131 0.585498 1.99720684 :BAN00036: 36 0.530423 0.599336 1.77790055 :BAN00037: 37 0.550619 0.708033 0.12091497 :BAN00038: 38 0.552107 0.738329 0.10544074 :BAN00039: 39 0.627603 0.788727 0.00000000 :BAN00040: 40 0.628029 0.800638 0.00000000 :BAN00041: 41 0.791637 0.876865 0.00000000 :BAN00042: 42 0.812449 0.878052 0.00000000 :BAN00043: 43 0.856661 0.884053 0.00000000 Energy to separate low and high energystates: 0.16495 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08374 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65433 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868215 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1094 0.0247 2.0966 4.2801 0.0000 1.2511 1.2979 1.0851 2.4754 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4006 0.3173 0.4110 6.0190 0.5063 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.629668 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906832 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0983 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3345 0.0014 -1.4306 0.0004 -1.9306 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4126 1.6703 0.4120 0.0969 0.4999 0.0098 0.5073 :VZZ002: EFG INSIDE SPHERE 2 = -0.372866 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418913 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303442 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446295 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2882 0.3482 0.3604 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.114155 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.388259693 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1708892547 = 26.1122643589 sum_i Sigma_oo(i)*n(i)/2= 81.53282775 *n/2= 81.54980098 :EORB -0.643688207534 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212720213 Ry :2S 001: 2S -59.140372370 Ry :2PP001: 2P* -50.842311305 Ry :2P 001: 2P -49.924910709 Ry :3S 001: 3S -5.805712121 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.413 0.000 0.000 -400.413 :1S 002: 1S -152.080448935 Ry :2S 002: 2S -11.709631884 Ry :2PP002: 2P* -8.115003948 Ry :2P 002: 2P -8.047688626 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507824753 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.031 0.000 0.000 -791.031 :1S 004: 1S -2844.631929630 Ry :2S 004: 2S -451.616121192 Ry :2PP004: 2P* -425.830422858 Ry :2P 004: 2P -395.465072342 Ry :3S 004: 3S -95.621031197 Ry :3PP004: 3P* -84.755068217 Ry :3P 004: 3P -78.836587262 Ry :3DD004: 3D* -59.814737691 Ry :3D 004: 3D -58.548580433 Ry :4S 004: 4S -18.327179693 Ry :4PP004: 4P* -14.330391220 Ry :4P 004: 4P -13.072654382 Ry :4DD004: 4D* -6.524314816 Ry :4D 004: 4D -6.306212216 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201305 0.000000 14883.119535 14889.320840 :RTO002: 2 12.229158 0.000000 2355.950338 2368.179496 :RTO003: 3 15.205316 0.000000 304.047036 319.252352 :RTO004: 4 321.398664 0.000000 350518.776346 350840.175011 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7194526 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666894 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059015 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189130 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434909 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7302355 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666251 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058181 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189067 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435322 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001838 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000744 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000103 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000333 :DIS : CHARGE DISTANCE ( 0.0001838 for atom 1 spin 1) 0.0000754 :BIG check (qbig,qrms,qtot) 0.613D-04 0.712D-04 0.754D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73705 DISTAN 0.0000761 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001225 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 270 :INFO : Reduction 0.8983 Expected 0.0523 Next 0.1345 All 0.9006 :INFO : Bounds 0.971D-01 0.200D+00 0.743D+00 0.971D-01 :DIRM : MEMORY 8/8 RESCALE 4.082 RED 0.898 PRED 0.052 NEXT 0.135 :INFO : DMIXM and Projections 0.971D-01 0.135D+00 :DIRP : |BROYD|= 0.930D-03 |PRATT|= 0.113D-03 ANGLE= 29.3 DEGREES :DIRB : |BROYD|= 0.346D-02 |PRATT|= 0.511D-03 ANGLE= 26.6 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301395 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666258 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058739 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189079 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435227 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553184 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.031 0.000 0.000 49.031 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.548 0.000 0.000 127.548 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.031 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.548 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.031000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.548000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE666:666. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51503E+00 :EFG001: EFG = 1.55159 *10**21 V / m**2 V20 TOT/SRF= 1.34372 -0.07462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77580 0.00000 0.00000 -0.77580 0.00000 0.00000 0.00000 -0.77580 0.00000 0.00000 -0.77580 0.00000 0.00000 0.00000 1.55159 0.00000 0.00000 1.55159 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46136 *10**21 V / m**2 V20 TOT/SRF= -0.39955 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23068 0.00000 0.00000 0.23068 0.00000 0.00000 0.00000 0.23068 0.00000 0.00000 0.23068 0.00000 0.00000 0.00000 -0.46136 0.00000 0.00000 -0.46136 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66624E+00 :EFG003: EFG = 1.22597 *10**21 V / m**2 V20 TOT/SRF= 1.06172 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61298 0.00000 0.00000 -0.61298 0.00000 0.00000 0.00000 -0.61298 0.00000 0.00000 -0.61298 0.00000 0.00000 0.00000 1.22597 0.00000 0.00000 1.22597 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.12393 *10**21 V / m**2 V20 TOT/SRF= 0.97336 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56197 0.00000 0.00000 -0.56197 0.00000 0.00000 0.00000 -0.56197 0.00000 0.00000 -0.56197 0.00000 0.00000 0.00000 1.12393 0.00000 0.00000 1.12393 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.833 0.000 0.000 449.833 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.319 0.000 0.000 919.319 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684329E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684329E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815745E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815745E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748574E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748574E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125598E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125598E-02 :DEN : DENSITY INTEGRALS = -15949.674334 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22510 -0.39681 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22510 -0.84268 v5,v5c,v5x -1.21130 -0.39681 -0.81449 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35858 1.00378 -0.64520 v5,v5c,v5x 0.35858 1.00378 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3188361 -3.3188361 -3.3137312 -3.3137312 -3.3047506 :EIG00006: -3.3036029 -1.6914913 -1.6740513 -0.7678791 -0.6602659 :EIG00011: -0.5031716 -0.5031716 -0.4784747 -0.4681473 -0.4681473 :EIG00016: -0.3797877 -0.2203472 -0.1125741 0.2689414 0.3085303 :EIG00021: 0.3146779 0.3306341 0.3306341 0.3434861 0.3434861 :EIG00026: 0.3572467 0.4006715 0.4063908 0.4063908 0.4521881 :EIG00031: 0.4521881 0.5171609 0.5501229 0.5809989 0.5850792 :EIG00036: 0.5850792 0.6048705 0.7367718 0.7877118 0.8006655 :EIG00041: 0.8006655 0.8124616 0.8749608 0.8801394 0.8893173 :EIG00046: 0.8893173 0.8988316 0.8988316 0.9006510 0.9022944 :EIG00051: 0.9106604 0.9106604 0.9147624 0.9194536 0.9240191 :EIG00056: 0.9240191 0.9550726 0.9734579 1.0000913 1.0323838 :EIG00061: 1.0557689 1.0891982 1.1239482 1.1239482 1.1247999 :EIG00066: 1.1299717 1.1299717 1.2249272 1.2981211 1.2981211 :EIG00071: 1.3101973 1.3895607 1.4508594 1.4508594 1.4801620 :EIG00076: 1.5034160 1.5182820 1.5730890 1.6779270 1.6779270 :EIG00081: 1.7019154 1.7509491 1.7509491 1.9063429 1.9476966 :EIG00086: 1.9476966 1.9626626 1.9909979 1.9909979 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383752 0.448683 2.00000000 :BAN00029: 29 0.400695 0.452673 2.00000000 :BAN00030: 30 0.424926 0.462820 2.00000000 :BAN00031: 31 0.452188 0.477846 2.00000000 :BAN00032: 32 0.464510 0.523073 2.00000000 :BAN00033: 33 0.491585 0.550123 2.00000000 :BAN00034: 34 0.492974 0.585520 1.99855890 :BAN00035: 35 0.521131 0.585520 1.99725351 :BAN00036: 36 0.530449 0.599380 1.77745185 :BAN00037: 37 0.550594 0.708046 0.12110338 :BAN00038: 38 0.552093 0.738333 0.10563236 :BAN00039: 39 0.627584 0.788751 0.00000000 :BAN00040: 40 0.628009 0.800666 0.00000000 :BAN00041: 41 0.791664 0.876868 0.00000000 :BAN00042: 42 0.812462 0.878057 0.00000000 :BAN00043: 43 0.856671 0.884061 0.00000000 Energy to separate low and high energystates: 0.16494 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08377 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65436 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868149 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3767 6.1093 0.0247 2.0966 4.2801 0.0000 1.2506 1.2982 1.0855 2.4751 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4006 0.3173 0.4110 6.0189 0.5063 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.673549 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906795 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0983 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3345 0.0014 -1.4306 0.0004 -1.9305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4126 1.6703 0.4120 0.0970 0.4999 0.0098 0.5073 :VZZ002: EFG INSIDE SPHERE 2 = -0.371421 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418910 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303671 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446324 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2882 0.3482 0.3605 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.116013 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.387919371 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1708892547 = 26.1122643589 sum_i Sigma_oo(i)*n(i)/2= 81.53282775 *n/2= 81.54980098 :EORB -0.643688207534 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212678158 Ry :2S 001: 2S -59.140333478 Ry :2PP001: 2P* -50.842271595 Ry :2P 001: 2P -49.924871080 Ry :3S 001: 3S -5.805700373 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.669 0.000 0.000 -400.669 :1S 002: 1S -152.080395792 Ry :2S 002: 2S -11.709590826 Ry :2PP002: 2P* -8.114961941 Ry :2P 002: 2P -8.047646675 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507810020 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.688 0.000 0.000 -791.688 :1S 004: 1S -2844.631913652 Ry :2S 004: 2S -451.616106569 Ry :2PP004: 2P* -425.830407932 Ry :2P 004: 2P -395.465057524 Ry :3S 004: 3S -95.621019661 Ry :3PP004: 3P* -84.755056519 Ry :3P 004: 3P -78.836575749 Ry :3DD004: 3D* -59.814725708 Ry :3D 004: 3D -58.548568511 Ry :4S 004: 4S -18.327173249 Ry :4PP004: 4P* -14.330385002 Ry :4P 004: 4P -13.072648478 Ry :4DD004: 4D* -6.524309499 Ry :4D 004: 4D -6.306206999 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201325 0.000000 14883.119039 14889.320363 :RTO002: 2 12.228913 0.000000 2355.950273 2368.179186 :RTO003: 3 15.205289 0.000000 304.047023 319.252312 :RTO004: 4 321.398698 0.000000 350518.775534 350840.174232 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196071 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666228 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058644 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189100 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435203 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301395 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666258 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058739 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189079 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435227 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000414 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000098 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000087 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000091 :DIS : CHARGE DISTANCE ( 0.0000414 for atom 1 spin 1) 0.0000173 :BIG check (qbig,qrms,qtot) 0.138D-04 0.157D-04 0.173D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73715 DISTAN 0.0000231 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0000127 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 271 :INFO : Reduction 0.2273 Expected 0.1345 Next 0.9150 All 0.1192 :INFO : Bounds 0.200D+00 0.200D+00 0.109D+00 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 3.758 RED 0.227 PRED 0.135 NEXT 0.915 :INFO : DMIXM and Projections 0.109D+00 0.915D+00 :DIRP : |BROYD|= 0.879D-04 |PRATT|= 0.357D-04 ANGLE= 14.2 DEGREES :DIRB : |BROYD|= 0.123D-03 |PRATT|= 0.683D-04 ANGLE= 26.0 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301430 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666231 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058739 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189090 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435226 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553144 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.164 0.000 0.000 49.164 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.631 0.000 0.000 127.631 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.164 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.631 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.164000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.631000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE667:667. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51503E+00 :EFG001: EFG = 1.55178 *10**21 V / m**2 V20 TOT/SRF= 1.34388 -0.07463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77589 0.00000 0.00000 -0.77589 0.00000 0.00000 0.00000 -0.77589 0.00000 0.00000 -0.77589 0.00000 0.00000 0.00000 1.55178 0.00000 0.00000 1.55178 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46177 *10**21 V / m**2 V20 TOT/SRF= -0.39990 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23088 0.00000 0.00000 0.23088 0.00000 0.00000 0.00000 0.23088 0.00000 0.00000 0.23088 0.00000 0.00000 0.00000 -0.46177 0.00000 0.00000 -0.46177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66624E+00 :EFG003: EFG = 1.22612 *10**21 V / m**2 V20 TOT/SRF= 1.06185 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61306 0.00000 0.00000 -0.61306 0.00000 0.00000 0.00000 -0.61306 0.00000 0.00000 -0.61306 0.00000 0.00000 0.00000 1.22612 0.00000 0.00000 1.22612 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.12309 *10**21 V / m**2 V20 TOT/SRF= 0.97262 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56155 0.00000 0.00000 -0.56155 0.00000 0.00000 0.00000 -0.56155 0.00000 0.00000 -0.56155 0.00000 0.00000 0.00000 1.12309 0.00000 0.00000 1.12309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.801 0.000 0.000 449.801 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.380 0.000 0.000 919.380 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684153E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684153E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815543E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815543E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748558E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748558E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125604E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125604E-02 :DEN : DENSITY INTEGRALS = -15949.674329 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39681 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22511 -0.84268 v5,v5c,v5x -1.21130 -0.39681 -0.81449 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35858 1.00378 -0.64520 v5,v5c,v5x 0.35858 1.00378 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3188372 -3.3188372 -3.3137323 -3.3137323 -3.3047493 :EIG00006: -3.3036017 -1.6914908 -1.6740510 -0.7678775 -0.6602637 :EIG00011: -0.5031710 -0.5031710 -0.4784745 -0.4681467 -0.4681467 :EIG00016: -0.3797872 -0.2203488 -0.1125756 0.2689416 0.3085295 :EIG00021: 0.3146796 0.3306356 0.3306356 0.3434851 0.3434851 :EIG00026: 0.3572466 0.4006694 0.4063896 0.4063896 0.4521901 :EIG00031: 0.4521901 0.5171608 0.5501211 0.5809988 0.5850786 :EIG00036: 0.5850786 0.6048688 0.7367715 0.7877118 0.8006650 :EIG00041: 0.8006650 0.8124615 0.8749592 0.8801398 0.8893174 :EIG00046: 0.8893174 0.8988316 0.8988316 0.9006510 0.9022943 :EIG00051: 0.9106604 0.9106604 0.9147617 0.9194538 0.9240193 :EIG00056: 0.9240193 0.9550733 0.9734577 1.0000917 1.0323836 :EIG00061: 1.0557696 1.0891980 1.1239477 1.1239477 1.1248002 :EIG00066: 1.1299716 1.1299716 1.2249275 1.2981209 1.2981209 :EIG00071: 1.3101975 1.3895601 1.4508590 1.4508590 1.4801605 :EIG00076: 1.5034145 1.5182813 1.5730890 1.6779262 1.6779262 :EIG00081: 1.7019141 1.7509495 1.7509495 1.9063424 1.9476966 :EIG00086: 1.9476966 1.9626620 1.9909972 1.9909972 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383753 0.448683 2.00000000 :BAN00029: 29 0.400693 0.452675 2.00000000 :BAN00030: 30 0.424927 0.462819 2.00000000 :BAN00031: 31 0.452190 0.477845 2.00000000 :BAN00032: 32 0.464509 0.523073 2.00000000 :BAN00033: 33 0.491585 0.550121 2.00000000 :BAN00034: 34 0.492974 0.585519 1.99855945 :BAN00035: 35 0.521130 0.585519 1.99725480 :BAN00036: 36 0.530448 0.599380 1.77744341 :BAN00037: 37 0.550593 0.708045 0.12110673 :BAN00038: 38 0.552092 0.738332 0.10563560 :BAN00039: 39 0.627583 0.788751 0.00000000 :BAN00040: 40 0.628008 0.800665 0.00000000 :BAN00041: 41 0.791663 0.876869 0.00000000 :BAN00042: 42 0.812461 0.878057 0.00000000 :BAN00043: 43 0.856671 0.884061 0.00000000 Energy to separate low and high energystates: 0.16493 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08377 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65458 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866991 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3767 6.1080 0.0247 2.0966 4.2800 0.0000 1.2529 1.2982 1.0861 2.4709 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3173 0.4108 6.0176 0.5063 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.675948 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907022 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6882 0.0984 0.0102 0.5638 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3345 0.0014 -1.4306 0.0004 -1.9305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4131 1.6704 0.4122 0.0970 0.5000 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.387753 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419069 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3117 0.3253 0.0162 0.3699 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.297317 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446427 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0456 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3561 0.2883 0.3484 0.3605 0.3464 0.1566 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.115943 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.387335731 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1649314705 = 26.1116327024 sum_i Sigma_oo(i)*n(i)/2= 81.5289184883 *n/2= 81.5589017966 :EORB -0.645901781216 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212675536 Ry :2S 001: 2S -59.140330984 Ry :2PP001: 2P* -50.842269024 Ry :2P 001: 2P -49.924868517 Ry :3S 001: 3S -5.805700549 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.624 0.000 0.000 -400.624 :1S 002: 1S -152.080398882 Ry :2S 002: 2S -11.709592767 Ry :2PP002: 2P* -8.114963971 Ry :2P 002: 2P -8.047648701 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507807382 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.750 0.000 0.000 -791.750 :1S 004: 1S -2844.631913549 Ry :2S 004: 2S -451.616106751 Ry :2PP004: 2P* -425.830408060 Ry :2P 004: 2P -395.465057671 Ry :3S 004: 3S -95.621020120 Ry :3PP004: 3P* -84.755056966 Ry :3P 004: 3P -78.836576202 Ry :3DD004: 3D* -59.814726142 Ry :3D 004: 3D -58.548568949 Ry :4S 004: 4S -18.327173463 Ry :4PP004: 4P* -14.330385193 Ry :4P 004: 4P -13.072648642 Ry :4DD004: 4D* -6.524309605 Ry :4D 004: 4D -6.306207097 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203520 0.000000 14883.118975 14889.322494 :RTO002: 2 12.230173 0.000000 2355.950283 2368.180456 :RTO003: 3 15.205300 0.000000 304.047023 319.252322 :RTO004: 4 321.399782 0.000000 350518.775252 350840.175035 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7209475 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8654648 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060913 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190687 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436229 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301430 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666231 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058739 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189090 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435226 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009372 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001943 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001243 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000814 :DIS : CHARGE DISTANCE ( 0.0009372 for atom 1 spin 1) 0.0003343 :BIG check (qbig,qrms,qtot) 0.312D-03 0.342D-03 0.334D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73710 DISTAN 0.0001916 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0003385 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 272 :INFO : Reduction 19.7053 Expected 0.9150 Next 0.0412 All 23.0363 :INFO : Bounds 0.546D-01 0.200D+00 0.243D+01 0.546D-01 :DIRM : MEMORY 8/8 RESCALE 3.801 RED 19.705 PRED 0.915 NEXT 0.041 :INFO : DMIXM and Projections 0.546D-01 0.412D-01 :DIRP : |BROYD|= 0.797D-04 |PRATT|= 0.149D-03 ANGLE= 82.9 DEGREES :DIRB : |BROYD|= 0.110D-03 |PRATT|= 0.790D-03 ANGLE= 69.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301424 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666253 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058734 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189080 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435221 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554776 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.177 0.000 0.000 49.177 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.630 0.000 0.000 127.630 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.177 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.630 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.177000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.630000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE668:668. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51503E+00 :EFG001: EFG = 1.55156 *10**21 V / m**2 V20 TOT/SRF= 1.34369 -0.07463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77578 0.00000 0.00000 -0.77578 0.00000 0.00000 0.00000 -0.77578 0.00000 0.00000 -0.77578 0.00000 0.00000 0.00000 1.55156 0.00000 0.00000 1.55156 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46139 *10**21 V / m**2 V20 TOT/SRF= -0.39958 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23070 0.00000 0.00000 0.23070 0.00000 0.00000 0.00000 0.23070 0.00000 0.00000 0.23070 0.00000 0.00000 0.00000 -0.46139 0.00000 0.00000 -0.46139 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66624E+00 :EFG003: EFG = 1.22598 *10**21 V / m**2 V20 TOT/SRF= 1.06173 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61299 0.00000 0.00000 -0.61299 0.00000 0.00000 0.00000 -0.61299 0.00000 0.00000 -0.61299 0.00000 0.00000 0.00000 1.22598 0.00000 0.00000 1.22598 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.12392 *10**21 V / m**2 V20 TOT/SRF= 0.97334 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56196 0.00000 0.00000 -0.56196 0.00000 0.00000 0.00000 -0.56196 0.00000 0.00000 -0.56196 0.00000 0.00000 0.00000 1.12392 0.00000 0.00000 1.12392 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.846 0.000 0.000 449.846 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.228 0.000 0.000 919.228 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684325E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684325E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815711E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815711E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748574E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748574E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125596E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125596E-02 :DEN : DENSITY INTEGRALS = -15949.674099 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39681 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22511 -0.84268 v5,v5c,v5x -1.21130 -0.39681 -0.81449 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35858 1.00378 -0.64520 v5,v5c,v5x 0.35858 1.00378 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3188380 -3.3188380 -3.3137331 -3.3137331 -3.3047523 :EIG00006: -3.3036047 -1.6914908 -1.6740509 -0.7678779 -0.6602642 :EIG00011: -0.5031709 -0.5031709 -0.4784743 -0.4681467 -0.4681467 :EIG00016: -0.3797871 -0.2203486 -0.1125754 0.2689415 0.3085293 :EIG00021: 0.3146793 0.3306353 0.3306353 0.3434846 0.3434846 :EIG00026: 0.3572466 0.4006695 0.4063895 0.4063895 0.4521895 :EIG00031: 0.4521895 0.5171594 0.5501209 0.5809978 0.5850776 :EIG00036: 0.5850776 0.6048686 0.7367716 0.7877114 0.8006644 :EIG00041: 0.8006644 0.8124614 0.8749592 0.8801397 0.8893173 :EIG00046: 0.8893173 0.8988314 0.8988314 0.9006508 0.9022943 :EIG00051: 0.9106603 0.9106603 0.9147618 0.9194536 0.9240191 :EIG00056: 0.9240191 0.9550733 0.9734576 1.0000918 1.0323836 :EIG00061: 1.0557696 1.0891979 1.1239479 1.1239479 1.1248002 :EIG00066: 1.1299718 1.1299718 1.2249274 1.2981210 1.2981210 :EIG00071: 1.3101974 1.3895602 1.4508591 1.4508591 1.4801607 :EIG00076: 1.5034149 1.5182814 1.5730894 1.6779264 1.6779264 :EIG00081: 1.7019144 1.7509495 1.7509495 1.9063425 1.9476967 :EIG00086: 1.9476967 1.9626624 1.9909973 1.9909973 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383752 0.448682 2.00000000 :BAN00029: 29 0.400693 0.452674 2.00000000 :BAN00030: 30 0.424927 0.462818 2.00000000 :BAN00031: 31 0.452190 0.477844 2.00000000 :BAN00032: 32 0.464508 0.523072 2.00000000 :BAN00033: 33 0.491584 0.550121 2.00000000 :BAN00034: 34 0.492973 0.585518 1.99855962 :BAN00035: 35 0.521129 0.585518 1.99725523 :BAN00036: 36 0.530447 0.599380 1.77744884 :BAN00037: 37 0.550593 0.708045 0.12110386 :BAN00038: 38 0.552092 0.738332 0.10563245 :BAN00039: 39 0.627582 0.788750 0.00000000 :BAN00040: 40 0.628008 0.800664 0.00000000 :BAN00041: 41 0.791663 0.876869 0.00000000 :BAN00042: 42 0.812461 0.878057 0.00000000 :BAN00043: 43 0.856671 0.884060 0.00000000 Energy to separate low and high energystates: 0.16493 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08377 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65458 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867002 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3767 6.1081 0.0247 2.0966 4.2800 0.0000 1.2530 1.2982 1.0860 2.4709 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3173 0.4108 6.0176 0.5063 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.675294 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907020 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6882 0.0984 0.0102 0.5638 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3345 0.0014 -1.4306 0.0004 -1.9305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4131 1.6704 0.4122 0.0970 0.5000 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.387771 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419070 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3117 0.3253 0.0162 0.3699 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.297326 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446425 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0456 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3561 0.2883 0.3484 0.3605 0.3464 0.1566 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.115899 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.387369276 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1649314705 = 26.1116327024 sum_i Sigma_oo(i)*n(i)/2= 81.5289184883 *n/2= 81.5589017966 :EORB -0.645901781216 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212680501 Ry :2S 001: 2S -59.140335491 Ry :2PP001: 2P* -50.842273650 Ry :2P 001: 2P -49.924873131 Ry :3S 001: 3S -5.805702201 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.676 0.000 0.000 -400.676 :1S 002: 1S -152.080397971 Ry :2S 002: 2S -11.709592552 Ry :2PP002: 2P* -8.114963702 Ry :2P 002: 2P -8.047648435 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507809140 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.610 0.000 0.000 -791.610 :1S 004: 1S -2844.631916116 Ry :2S 004: 2S -451.616108763 Ry :2PP004: 2P* -425.830410186 Ry :2P 004: 2P -395.465059757 Ry :3S 004: 3S -95.621021247 Ry :3PP004: 3P* -84.755058136 Ry :3P 004: 3P -78.836577331 Ry :3DD004: 3D* -59.814727381 Ry :3D 004: 3D -58.548570172 Ry :4S 004: 4S -18.327173903 Ry :4PP004: 4P* -14.330385618 Ry :4P 004: 4P -13.072649040 Ry :4DD004: 4D* -6.524309958 Ry :4D 004: 4D -6.306207441 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203518 0.000000 14883.119042 14889.322560 :RTO002: 2 12.230174 0.000000 2355.950276 2368.180450 :RTO003: 3 15.205304 0.000000 304.047024 319.252328 :RTO004: 4 321.399789 0.000000 350518.775668 350840.175457 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7209310 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8654755 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060890 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190703 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436211 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301424 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666253 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058734 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189080 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435221 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009258 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001925 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001267 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000800 :DIS : CHARGE DISTANCE ( 0.0009258 for atom 1 spin 1) 0.0003312 :BIG check (qbig,qrms,qtot) 0.309D-03 0.338D-03 0.331D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73714 DISTAN 0.0001911 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0003356 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 273 :INFO : Reduction 0.9945 Expected 0.0412 Next 0.0293 All 0.9918 :INFO : Bounds 0.551D-01 0.200D+00 0.341D+01 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 3.843 RED 0.994 PRED 0.041 NEXT 0.029 :INFO : DMIXM and Projections 0.551D-01 0.293D-01 :DIRP : |BROYD|= 0.238D-03 |PRATT|= 0.152D-03 ANGLE= 97.9 DEGREES :DIRB : |BROYD|= 0.315D-03 |PRATT|= 0.790D-03 ANGLE= 107.8 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301479 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666191 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058722 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189101 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435246 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554778 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.170 0.000 0.000 49.170 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.618 0.000 0.000 127.618 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.170 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.618 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.170000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.618000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE669:669. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51503E+00 :EFG001: EFG = 1.55337 *10**21 V / m**2 V20 TOT/SRF= 1.34526 -0.07462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77669 0.00000 0.00000 -0.77669 0.00000 0.00000 0.00000 -0.77669 0.00000 0.00000 -0.77669 0.00000 0.00000 0.00000 1.55337 0.00000 0.00000 1.55337 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46246 *10**21 V / m**2 V20 TOT/SRF= -0.40051 -0.05021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23123 0.00000 0.00000 0.23123 0.00000 0.00000 0.00000 0.23123 0.00000 0.00000 0.23123 0.00000 0.00000 0.00000 -0.46246 0.00000 0.00000 -0.46246 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66624E+00 :EFG003: EFG = 1.22639 *10**21 V / m**2 V20 TOT/SRF= 1.06209 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61320 0.00000 0.00000 -0.61320 0.00000 0.00000 0.00000 -0.61320 0.00000 0.00000 -0.61320 0.00000 0.00000 0.00000 1.22639 0.00000 0.00000 1.22639 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.12148 *10**21 V / m**2 V20 TOT/SRF= 0.97123 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56074 0.00000 0.00000 -0.56074 0.00000 0.00000 0.00000 -0.56074 0.00000 0.00000 -0.56074 0.00000 0.00000 0.00000 1.12148 0.00000 0.00000 1.12148 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.703 0.000 0.000 449.703 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.620 0.000 0.000 919.620 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683889E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683889E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815219E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815219E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748527E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748527E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125613E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125613E-02 :DEN : DENSITY INTEGRALS = -15949.674761 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39681 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22511 -0.84268 v5,v5c,v5x -1.21129 -0.39681 -0.81449 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35858 1.00378 -0.64520 v5,v5c,v5x 0.35858 1.00378 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3188346 -3.3188346 -3.3137297 -3.3137297 -3.3047481 :EIG00006: -3.3036005 -1.6914903 -1.6740504 -0.7678769 -0.6602631 :EIG00011: -0.5031706 -0.5031706 -0.4784744 -0.4681463 -0.4681463 :EIG00016: -0.3797872 -0.2203493 -0.1125764 0.2689419 0.3085291 :EIG00021: 0.3146799 0.3306360 0.3306360 0.3434851 0.3434851 :EIG00026: 0.3572469 0.4006711 0.4063894 0.4063894 0.4521907 :EIG00031: 0.4521907 0.5171612 0.5501233 0.5809988 0.5850795 :EIG00036: 0.5850795 0.6048714 0.7367710 0.7877121 0.8006651 :EIG00041: 0.8006651 0.8124616 0.8749602 0.8801408 0.8893185 :EIG00046: 0.8893185 0.8988327 0.8988327 0.9006521 0.9022949 :EIG00051: 0.9106616 0.9106616 0.9147616 0.9194547 0.9240204 :EIG00056: 0.9240204 0.9550736 0.9734585 1.0000916 1.0323837 :EIG00061: 1.0557697 1.0891980 1.1239474 1.1239474 1.1247998 :EIG00066: 1.1299717 1.1299717 1.2249273 1.2981205 1.2981205 :EIG00071: 1.3101973 1.3895599 1.4508590 1.4508590 1.4801604 :EIG00076: 1.5034134 1.5182805 1.5730880 1.6779259 1.6779259 :EIG00081: 1.7019138 1.7509493 1.7509493 1.9063420 1.9476963 :EIG00086: 1.9476963 1.9626610 1.9909968 1.9909968 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383753 0.448683 2.00000000 :BAN00029: 29 0.400695 0.452675 2.00000000 :BAN00030: 30 0.424928 0.462820 2.00000000 :BAN00031: 31 0.452191 0.477846 2.00000000 :BAN00032: 32 0.464510 0.523074 2.00000000 :BAN00033: 33 0.491585 0.550123 2.00000000 :BAN00034: 34 0.492975 0.585520 1.99855833 :BAN00035: 35 0.521131 0.585520 1.99725225 :BAN00036: 36 0.530449 0.599380 1.77744973 :BAN00037: 37 0.550593 0.708045 0.12110516 :BAN00038: 38 0.552093 0.738332 0.10563452 :BAN00039: 39 0.627584 0.788751 0.00000000 :BAN00040: 40 0.628010 0.800665 0.00000000 :BAN00041: 41 0.791663 0.876870 0.00000000 :BAN00042: 42 0.812462 0.878058 0.00000000 :BAN00043: 43 0.856672 0.884061 0.00000000 Energy to separate low and high energystates: 0.16493 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08377 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65458 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866974 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3767 6.1080 0.0247 2.0966 4.2800 0.0000 1.2529 1.2982 1.0860 2.4708 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3173 0.4108 6.0176 0.5063 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.675642 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907028 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6882 0.0984 0.0102 0.5638 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3345 0.0014 -1.4306 0.0004 -1.9305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4131 1.6704 0.4122 0.0970 0.5000 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.387779 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419068 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3117 0.3253 0.0162 0.3699 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.297293 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446427 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0456 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3561 0.2883 0.3484 0.3605 0.3464 0.1566 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.115956 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.387288627 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1649314705 = 26.1116327024 sum_i Sigma_oo(i)*n(i)/2= 81.5289184883 *n/2= 81.5589017966 :EORB -0.645901781216 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212668767 Ry :2S 001: 2S -59.140324749 Ry :2PP001: 2P* -50.842262632 Ry :2P 001: 2P -49.924862140 Ry :3S 001: 3S -5.805698181 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.517 0.000 0.000 -400.517 :1S 002: 1S -152.080403126 Ry :2S 002: 2S -11.709595222 Ry :2PP002: 2P* -8.114966564 Ry :2P 002: 2P -8.047651289 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507805704 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.971 0.000 0.000 -791.971 :1S 004: 1S -2844.631907373 Ry :2S 004: 2S -451.616101618 Ry :2PP004: 2P* -425.830402709 Ry :2P 004: 2P -395.465052397 Ry :3S 004: 3S -95.621016683 Ry :3PP004: 3P* -84.755053447 Ry :3P 004: 3P -78.836572764 Ry :3DD004: 3D* -59.814722490 Ry :3D 004: 3D -58.548565326 Ry :4S 004: 4S -18.327171509 Ry :4PP004: 4P* -14.330383279 Ry :4P 004: 4P -13.072646793 Ry :4DD004: 4D* -6.524307876 Ry :4D 004: 4D -6.306205389 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203521 0.000000 14883.118876 14889.322397 :RTO002: 2 12.230182 0.000000 2355.950300 2368.180482 :RTO003: 3 15.205296 0.000000 304.047022 319.252317 :RTO004: 4 321.399726 0.000000 350518.774487 350840.174213 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7209695 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8654482 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060976 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190678 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436232 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301479 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666191 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058722 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189101 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435246 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009538 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002016 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001223 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000812 :DIS : CHARGE DISTANCE ( 0.0009538 for atom 1 spin 1) 0.0003397 :BIG check (qbig,qrms,qtot) 0.318D-03 0.349D-03 0.340D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73702 DISTAN 0.0001946 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0003429 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 274 :INFO : Reduction 1.0198 Expected 0.0293 Next 0.0288 All 1.0214 :INFO : Bounds 0.539D-01 0.200D+00 0.347D+01 0.539D-01 :DIRM : MEMORY 8/8 RESCALE 3.876 RED 1.020 PRED 0.029 NEXT 0.029 :INFO : DMIXM and Projections 0.539D-01 0.288D-01 :DIRP : |BROYD|= 0.389D-05 |PRATT|= 0.153D-03 ANGLE= 77.4 DEGREES :DIRB : |BROYD|= 0.703D-05 |PRATT|= 0.790D-03 ANGLE= 56.5 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301477 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666189 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058726 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189102 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435244 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554772 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.186 0.000 0.000 49.186 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.649 0.000 0.000 127.649 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.186 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.649 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.186000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.649000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE670:670. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51503E+00 :EFG001: EFG = 1.55337 *10**21 V / m**2 V20 TOT/SRF= 1.34526 -0.07462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77669 0.00000 0.00000 -0.77669 0.00000 0.00000 0.00000 -0.77669 0.00000 0.00000 -0.77669 0.00000 0.00000 0.00000 1.55337 0.00000 0.00000 1.55337 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46250 *10**21 V / m**2 V20 TOT/SRF= -0.40054 -0.05021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23125 0.00000 0.00000 0.23125 0.00000 0.00000 0.00000 0.23125 0.00000 0.00000 0.23125 0.00000 0.00000 0.00000 -0.46250 0.00000 0.00000 -0.46250 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66624E+00 :EFG003: EFG = 1.22639 *10**21 V / m**2 V20 TOT/SRF= 1.06209 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61320 0.00000 0.00000 -0.61320 0.00000 0.00000 0.00000 -0.61320 0.00000 0.00000 -0.61320 0.00000 0.00000 0.00000 1.22639 0.00000 0.00000 1.22639 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.12143 *10**21 V / m**2 V20 TOT/SRF= 0.97119 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56072 0.00000 0.00000 -0.56072 0.00000 0.00000 0.00000 -0.56072 0.00000 0.00000 -0.56072 0.00000 0.00000 0.00000 1.12143 0.00000 0.00000 1.12143 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.702 0.000 0.000 449.702 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.640 0.000 0.000 919.640 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683883E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683883E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815207E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815207E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748526E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748526E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125614E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125614E-02 :DEN : DENSITY INTEGRALS = -15949.674740 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39681 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22511 -0.84268 v5,v5c,v5x -1.21129 -0.39681 -0.81449 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35858 1.00378 -0.64520 v5,v5c,v5x 0.35858 1.00378 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3188346 -3.3188346 -3.3137297 -3.3137297 -3.3047482 :EIG00006: -3.3036006 -1.6914906 -1.6740507 -0.7678771 -0.6602633 :EIG00011: -0.5031708 -0.5031708 -0.4784746 -0.4681465 -0.4681465 :EIG00016: -0.3797873 -0.2203491 -0.1125762 0.2689419 0.3085292 :EIG00021: 0.3146798 0.3306359 0.3306359 0.3434851 0.3434851 :EIG00026: 0.3572469 0.4006711 0.4063895 0.4063895 0.4521906 :EIG00031: 0.4521906 0.5171612 0.5501233 0.5809988 0.5850795 :EIG00036: 0.5850795 0.6048714 0.7367710 0.7877120 0.8006651 :EIG00041: 0.8006651 0.8124615 0.8749602 0.8801405 0.8893182 :EIG00046: 0.8893182 0.8988325 0.8988325 0.9006518 0.9022947 :EIG00051: 0.9106614 0.9106614 0.9147616 0.9194544 0.9240201 :EIG00056: 0.9240201 0.9550734 0.9734583 1.0000915 1.0323836 :EIG00061: 1.0557695 1.0891979 1.1239475 1.1239475 1.1247998 :EIG00066: 1.1299716 1.1299716 1.2249272 1.2981205 1.2981205 :EIG00071: 1.3101972 1.3895599 1.4508590 1.4508590 1.4801605 :EIG00076: 1.5034136 1.5182806 1.5730880 1.6779259 1.6779259 :EIG00081: 1.7019139 1.7509492 1.7509492 1.9063420 1.9476963 :EIG00086: 1.9476963 1.9626610 1.9909968 1.9909968 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383753 0.448683 2.00000000 :BAN00029: 29 0.400695 0.452675 2.00000000 :BAN00030: 30 0.424928 0.462820 2.00000000 :BAN00031: 31 0.452191 0.477846 2.00000000 :BAN00032: 32 0.464510 0.523074 2.00000000 :BAN00033: 33 0.491585 0.550123 2.00000000 :BAN00034: 34 0.492975 0.585520 1.99855834 :BAN00035: 35 0.521131 0.585520 1.99725227 :BAN00036: 36 0.530449 0.599380 1.77744990 :BAN00037: 37 0.550593 0.708045 0.12110509 :BAN00038: 38 0.552093 0.738332 0.10563440 :BAN00039: 39 0.627585 0.788751 0.00000000 :BAN00040: 40 0.628010 0.800665 0.00000000 :BAN00041: 41 0.791663 0.876869 0.00000000 :BAN00042: 42 0.812462 0.878058 0.00000000 :BAN00043: 43 0.856672 0.884061 0.00000000 Energy to separate low and high energystates: 0.16493 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08377 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65458 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866971 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3767 6.1080 0.0247 2.0966 4.2800 0.0000 1.2529 1.2982 1.0860 2.4708 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3173 0.4108 6.0176 0.5063 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.675675 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907027 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6882 0.0984 0.0102 0.5638 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3345 0.0014 -1.4306 0.0004 -1.9305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4131 1.6704 0.4122 0.0970 0.5000 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.387765 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419067 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3117 0.3253 0.0162 0.3699 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.297294 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446427 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0456 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3561 0.2883 0.3484 0.3605 0.3464 0.1566 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.115958 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999979 :SUM : SUM OF EIGENVALUES = -40.387299808 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1649314705 = 26.1116327024 sum_i Sigma_oo(i)*n(i)/2= 81.5289184883 *n/2= 81.5589017966 :EORB -0.645901781216 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212668724 Ry :2S 001: 2S -59.140324795 Ry :2PP001: 2P* -50.842262666 Ry :2P 001: 2P -49.924862175 Ry :3S 001: 3S -5.805698231 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.517 0.000 0.000 -400.517 :1S 002: 1S -152.080402512 Ry :2S 002: 2S -11.709594719 Ry :2PP002: 2P* -8.114966053 Ry :2P 002: 2P -8.047650777 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507805581 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.988 0.000 0.000 -791.988 :1S 004: 1S -2844.631907636 Ry :2S 004: 2S -451.616101897 Ry :2PP004: 2P* -425.830402985 Ry :2P 004: 2P -395.465052675 Ry :3S 004: 3S -95.621016991 Ry :3PP004: 3P* -84.755053754 Ry :3P 004: 3P -78.836573071 Ry :3DD004: 3D* -59.814722794 Ry :3D 004: 3D -58.548565631 Ry :4S 004: 4S -18.327171821 Ry :4PP004: 4P* -14.330383589 Ry :4P 004: 4P -13.072647102 Ry :4DD004: 4D* -6.524308181 Ry :4D 004: 4D -6.306205694 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203519 0.000000 14883.118876 14889.322395 :RTO002: 2 12.230179 0.000000 2355.950298 2368.180477 :RTO003: 3 15.205295 0.000000 304.047021 319.252316 :RTO004: 4 321.399731 0.000000 350518.774473 350840.174204 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7209663 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8654447 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060963 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190674 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436234 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98943 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301477 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666189 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058726 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189102 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435244 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009560 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002001 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001218 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000814 :DIS : CHARGE DISTANCE ( 0.0009560 for atom 1 spin 1) 0.0003398 :BIG check (qbig,qrms,qtot) 0.319D-03 0.349D-03 0.340D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73701 DISTAN 0.0001944 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0003431 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 275 :INFO : Reduction 1.0001 Expected 0.0288 Next 0.0277 All 1.0007 :INFO : Bounds 0.539D-01 0.200D+00 0.361D+01 0.539D-01 :DIRM : MEMORY 8/8 RESCALE 3.906 RED 1.000 PRED 0.029 NEXT 0.028 :INFO : DMIXM and Projections 0.539D-01 0.277D-01 :DIRP : |BROYD|= 0.298D-04 |PRATT|= 0.154D-03 ANGLE= 101.4 DEGREES :DIRB : |BROYD|= 0.431D-04 |PRATT|= 0.790D-03 ANGLE= 119.1 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301467 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666190 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058728 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189105 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435244 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554780 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.185 0.000 0.000 49.185 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.652 0.000 0.000 127.652 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.185 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.652 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.185000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.652000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE671:671. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51503E+00 :EFG001: EFG = 1.55342 *10**21 V / m**2 V20 TOT/SRF= 1.34530 -0.07462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77671 0.00000 0.00000 -0.77671 0.00000 0.00000 0.00000 -0.77671 0.00000 0.00000 -0.77671 0.00000 0.00000 0.00000 1.55342 0.00000 0.00000 1.55342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46260 *10**21 V / m**2 V20 TOT/SRF= -0.40062 -0.05021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23130 0.00000 0.00000 0.23130 0.00000 0.00000 0.00000 0.23130 0.00000 0.00000 0.23130 0.00000 0.00000 0.00000 -0.46260 0.00000 0.00000 -0.46260 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66624E+00 :EFG003: EFG = 1.22645 *10**21 V / m**2 V20 TOT/SRF= 1.06214 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61322 0.00000 0.00000 -0.61322 0.00000 0.00000 0.00000 -0.61322 0.00000 0.00000 -0.61322 0.00000 0.00000 0.00000 1.22645 0.00000 0.00000 1.22645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.12119 *10**21 V / m**2 V20 TOT/SRF= 0.97098 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56060 0.00000 0.00000 -0.56060 0.00000 0.00000 0.00000 -0.56060 0.00000 0.00000 -0.56060 0.00000 0.00000 0.00000 1.12119 0.00000 0.00000 1.12119 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.686 0.000 0.000 449.686 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.667 0.000 0.000 919.667 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683829E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683829E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815155E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815155E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748522E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748522E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125616E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125616E-02 :DEN : DENSITY INTEGRALS = -15949.674771 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39681 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22511 -0.84268 v5,v5c,v5x -1.21129 -0.39681 -0.81449 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35858 1.00378 -0.64520 v5,v5c,v5x 0.35858 1.00378 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3188335 -3.3188335 -3.3137286 -3.3137286 -3.3047462 :EIG00006: -3.3035985 -1.6914909 -1.6740510 -0.7678772 -0.6602634 :EIG00011: -0.5031711 -0.5031711 -0.4784749 -0.4681468 -0.4681468 :EIG00016: -0.3797876 -0.2203491 -0.1125762 0.2689419 0.3085295 :EIG00021: 0.3146796 0.3306358 0.3306358 0.3434857 0.3434857 :EIG00026: 0.3572469 0.4006717 0.4063898 0.4063898 0.4521905 :EIG00031: 0.4521905 0.5171623 0.5501240 0.5809997 0.5850805 :EIG00036: 0.5850805 0.6048722 0.7367709 0.7877121 0.8006657 :EIG00041: 0.8006657 0.8124613 0.8749606 0.8801401 0.8893178 :EIG00046: 0.8893178 0.8988321 0.8988321 0.9006514 0.9022943 :EIG00051: 0.9106610 0.9106610 0.9147615 0.9194540 0.9240197 :EIG00056: 0.9240197 0.9550732 0.9734580 1.0000913 1.0323833 :EIG00061: 1.0557693 1.0891979 1.1239473 1.1239473 1.1247997 :EIG00066: 1.1299714 1.1299714 1.2249272 1.2981204 1.2981204 :EIG00071: 1.3101971 1.3895597 1.4508589 1.4508589 1.4801606 :EIG00076: 1.5034134 1.5182806 1.5730877 1.6779259 1.6779259 :EIG00081: 1.7019139 1.7509491 1.7509491 1.9063419 1.9476963 :EIG00086: 1.9476963 1.9626608 1.9909967 1.9909967 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383753 0.448683 2.00000000 :BAN00029: 29 0.400695 0.452675 2.00000000 :BAN00030: 30 0.424928 0.462821 2.00000000 :BAN00031: 31 0.452191 0.477847 2.00000000 :BAN00032: 32 0.464511 0.523075 2.00000000 :BAN00033: 33 0.491586 0.550124 2.00000000 :BAN00034: 34 0.492976 0.585521 1.99855808 :BAN00035: 35 0.521132 0.585521 1.99725165 :BAN00036: 36 0.530450 0.599381 1.77744759 :BAN00037: 37 0.550594 0.708046 0.12110654 :BAN00038: 38 0.552093 0.738332 0.10563614 :BAN00039: 39 0.627585 0.788751 0.00000000 :BAN00040: 40 0.628011 0.800666 0.00000000 :BAN00041: 41 0.791664 0.876869 0.00000000 :BAN00042: 42 0.812461 0.878057 0.00000000 :BAN00043: 43 0.856671 0.884061 0.00000000 Energy to separate low and high energystates: 0.16493 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08377 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65458 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866966 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3767 6.1080 0.0247 2.0966 4.2800 0.0000 1.2529 1.2982 1.0860 2.4708 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3173 0.4108 6.0176 0.5063 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.675936 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907030 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6882 0.0984 0.0102 0.5638 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3345 0.0014 -1.4306 0.0004 -1.9305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4131 1.6704 0.4122 0.0970 0.5000 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.387774 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419068 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3117 0.3253 0.0162 0.3699 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.297289 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446429 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0456 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3561 0.2883 0.3484 0.3605 0.3464 0.1566 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.115965 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.387267779 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1649314705 = 26.1116327024 sum_i Sigma_oo(i)*n(i)/2= 81.5289184883 *n/2= 81.5589017966 :EORB -0.645901781216 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212666167 Ry :2S 001: 2S -59.140322220 Ry :2PP001: 2P* -50.842260071 Ry :2P 001: 2P -49.924859582 Ry :3S 001: 3S -5.805696747 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.498 0.000 0.000 -400.498 :1S 002: 1S -152.080402920 Ry :2S 002: 2S -11.709594819 Ry :2PP002: 2P* -8.114966176 Ry :2P 002: 2P -8.047650900 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507805581 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.014 0.000 0.000 -792.014 :1S 004: 1S -2844.631907995 Ry :2S 004: 2S -451.616102350 Ry :2PP004: 2P* -425.830403421 Ry :2P 004: 2P -395.465053116 Ry :3S 004: 3S -95.621017541 Ry :3PP004: 3P* -84.755054300 Ry :3P 004: 3P -78.836573620 Ry :3DD004: 3D* -59.814723336 Ry :3D 004: 3D -58.548566173 Ry :4S 004: 4S -18.327172320 Ry :4PP004: 4P* -14.330384082 Ry :4P 004: 4P -13.072647588 Ry :4DD004: 4D* -6.524308653 Ry :4D 004: 4D -6.306206164 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203520 0.000000 14883.118854 14889.322374 :RTO002: 2 12.230180 0.000000 2355.950303 2368.180482 :RTO003: 3 15.205294 0.000000 304.047022 319.252316 :RTO004: 4 321.399746 0.000000 350518.774389 350840.174135 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7209807 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8654396 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060989 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190676 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436250 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301467 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666190 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058728 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189105 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435244 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009624 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002023 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001216 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000825 :DIS : CHARGE DISTANCE ( 0.0009624 for atom 1 spin 1) 0.0003422 :BIG check (qbig,qrms,qtot) 0.321D-03 0.352D-03 0.342D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73699 DISTAN 0.0001949 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0003447 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 276 :INFO : Reduction 1.0035 Expected 0.0277 Next 0.0270 All 1.0046 :INFO : Bounds 0.537D-01 0.200D+00 0.370D+01 0.537D-01 :DIRM : MEMORY 8/8 RESCALE 3.926 RED 1.003 PRED 0.028 NEXT 0.027 :INFO : DMIXM and Projections 0.537D-01 0.270D-01 :DIRP : |BROYD|= 0.211D-04 |PRATT|= 0.154D-03 ANGLE= 87.9 DEGREES :DIRB : |BROYD|= 0.395D-04 |PRATT|= 0.791D-03 ANGLE= 107.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301417 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666217 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058734 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189102 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435239 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554770 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.188 0.000 0.000 49.188 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.653 0.000 0.000 127.653 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.188 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.653 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.188000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.653000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE672:672. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51503E+00 :EFG001: EFG = 1.55328 *10**21 V / m**2 V20 TOT/SRF= 1.34518 -0.07462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77664 0.00000 0.00000 -0.77664 0.00000 0.00000 0.00000 -0.77664 0.00000 0.00000 -0.77664 0.00000 0.00000 0.00000 1.55328 0.00000 0.00000 1.55328 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46244 *10**21 V / m**2 V20 TOT/SRF= -0.40049 -0.05021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23122 0.00000 0.00000 0.23122 0.00000 0.00000 0.00000 0.23122 0.00000 0.00000 0.23122 0.00000 0.00000 0.00000 -0.46244 0.00000 0.00000 -0.46244 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66624E+00 :EFG003: EFG = 1.22643 *10**21 V / m**2 V20 TOT/SRF= 1.06212 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61321 0.00000 0.00000 -0.61321 0.00000 0.00000 0.00000 -0.61321 0.00000 0.00000 -0.61321 0.00000 0.00000 0.00000 1.22643 0.00000 0.00000 1.22643 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.12148 *10**21 V / m**2 V20 TOT/SRF= 0.97123 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56074 0.00000 0.00000 -0.56074 0.00000 0.00000 0.00000 -0.56074 0.00000 0.00000 -0.56074 0.00000 0.00000 0.00000 1.12148 0.00000 0.00000 1.12148 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.692 0.000 0.000 449.692 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.582 0.000 0.000 919.582 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683884E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683884E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815203E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815203E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748529E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748529E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125612E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125612E-02 :DEN : DENSITY INTEGRALS = -15949.674562 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39680 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22511 -0.84268 v5,v5c,v5x -1.21129 -0.39680 -0.81449 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35858 1.00378 -0.64520 v5,v5c,v5x 0.35858 1.00378 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3188315 -3.3188315 -3.3137266 -3.3137266 -3.3047441 :EIG00006: -3.3035965 -1.6914921 -1.6740522 -0.7678784 -0.6602646 :EIG00011: -0.5031722 -0.5031722 -0.4784759 -0.4681479 -0.4681479 :EIG00016: -0.3797884 -0.2203487 -0.1125756 0.2689417 0.3085302 :EIG00021: 0.3146785 0.3306349 0.3306349 0.3434868 0.3434868 :EIG00026: 0.3572470 0.4006734 0.4063906 0.4063906 0.4521895 :EIG00031: 0.4521895 0.5171638 0.5501259 0.5810008 0.5850820 :EIG00036: 0.5850820 0.6048742 0.7367707 0.7877119 0.8006666 :EIG00041: 0.8006666 0.8124603 0.8749616 0.8801385 0.8893162 :EIG00046: 0.8893162 0.8988305 0.8988305 0.9006498 0.9022931 :EIG00051: 0.9106593 0.9106593 0.9147612 0.9194526 0.9240181 :EIG00056: 0.9240181 0.9550723 0.9734570 1.0000905 1.0323825 :EIG00061: 1.0557684 1.0891978 1.1239471 1.1239471 1.1247992 :EIG00066: 1.1299709 1.1299709 1.2249271 1.2981201 1.2981201 :EIG00071: 1.3101967 1.3895595 1.4508587 1.4508587 1.4801613 :EIG00076: 1.5034138 1.5182808 1.5730872 1.6779260 1.6779260 :EIG00081: 1.7019142 1.7509486 1.7509486 1.9063418 1.9476961 :EIG00086: 1.9476961 1.9626608 1.9909966 1.9909966 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383753 0.448684 2.00000000 :BAN00029: 29 0.400697 0.452674 2.00000000 :BAN00030: 30 0.424927 0.462822 2.00000000 :BAN00031: 31 0.452190 0.477849 2.00000000 :BAN00032: 32 0.464512 0.523076 2.00000000 :BAN00033: 33 0.491587 0.550126 2.00000000 :BAN00034: 34 0.492977 0.585523 1.99855753 :BAN00035: 35 0.521134 0.585523 1.99725038 :BAN00036: 36 0.530452 0.599382 1.77744798 :BAN00037: 37 0.550595 0.708046 0.12110704 :BAN00038: 38 0.552094 0.738332 0.10563706 :BAN00039: 39 0.627587 0.788751 0.00000000 :BAN00040: 40 0.628013 0.800667 0.00000000 :BAN00041: 41 0.791665 0.876867 0.00000000 :BAN00042: 42 0.812460 0.878056 0.00000000 :BAN00043: 43 0.856670 0.884060 0.00000000 Energy to separate low and high energystates: 0.16494 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08377 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65458 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866953 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3767 6.1080 0.0247 2.0966 4.2800 0.0000 1.2529 1.2982 1.0860 2.4708 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3173 0.4109 6.0176 0.5063 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.676017 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907032 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6882 0.0984 0.0102 0.5638 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3345 0.0014 -1.4306 0.0004 -1.9305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4131 1.6704 0.4122 0.0970 0.5000 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.387790 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419069 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3117 0.3253 0.0162 0.3699 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.297289 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446431 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0456 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3561 0.2883 0.3484 0.3605 0.3464 0.1566 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.115931 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.387247058 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1649314705 = 26.1116327024 sum_i Sigma_oo(i)*n(i)/2= 81.5289184883 *n/2= 81.5589017966 :EORB -0.645901781216 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212665305 Ry :2S 001: 2S -59.140320749 Ry :2PP001: 2P* -50.842258688 Ry :2P 001: 2P -49.924858191 Ry :3S 001: 3S -5.805694680 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.508 0.000 0.000 -400.508 :1S 002: 1S -152.080402119 Ry :2S 002: 2S -11.709594152 Ry :2PP002: 2P* -8.114965498 Ry :2P 002: 2P -8.047650222 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507807752 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.937 0.000 0.000 -791.937 :1S 004: 1S -2844.631912210 Ry :2S 004: 2S -451.616106190 Ry :2PP004: 2P* -425.830407342 Ry :2P 004: 2P -395.465057009 Ry :3S 004: 3S -95.621020643 Ry :3PP004: 3P* -84.755057439 Ry :3P 004: 3P -78.836576720 Ry :3DD004: 3D* -59.814726539 Ry :3D 004: 3D -58.548569363 Ry :4S 004: 4S -18.327174508 Ry :4PP004: 4P* -14.330386238 Ry :4P 004: 4P -13.072649696 Ry :4DD004: 4D* -6.524310673 Ry :4D 004: 4D -6.306208168 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203515 0.000000 14883.118876 14889.322391 :RTO002: 2 12.230177 0.000000 2355.950304 2368.180481 :RTO003: 3 15.205298 0.000000 304.047023 319.252320 :RTO004: 4 321.399793 0.000000 350518.774639 350840.174432 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7209930 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8654272 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061010 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190695 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436273 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301417 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666217 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058734 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189102 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435239 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009743 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002037 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001236 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000836 :DIS : CHARGE DISTANCE ( 0.0009743 for atom 1 spin 1) 0.0003463 :BIG check (qbig,qrms,qtot) 0.325D-03 0.356D-03 0.346D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73699 DISTAN 0.0001950 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0003469 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 277 :INFO : Reduction 1.0034 Expected 0.0270 Next 0.0266 All 1.0062 :INFO : Bounds 0.533D-01 0.200D+00 0.376D+01 0.533D-01 :DIRM : MEMORY 8/8 RESCALE 3.947 RED 1.003 PRED 0.027 NEXT 0.027 :INFO : DMIXM and Projections 0.533D-01 0.266D-01 :DIRP : |BROYD|= 0.639D-05 |PRATT|= 0.154D-03 ANGLE= 117.5 DEGREES :DIRB : |BROYD|= 0.143D-04 |PRATT|= 0.791D-03 ANGLE= 128.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301415 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666220 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058729 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189100 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435243 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554768 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.184 0.000 0.000 49.184 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.645 0.000 0.000 127.645 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.184 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.645 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.184000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.645000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE673:673. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51503E+00 :EFG001: EFG = 1.55332 *10**21 V / m**2 V20 TOT/SRF= 1.34521 -0.07462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77666 0.00000 0.00000 -0.77666 0.00000 0.00000 0.00000 -0.77666 0.00000 0.00000 -0.77666 0.00000 0.00000 0.00000 1.55332 0.00000 0.00000 1.55332 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46237 *10**21 V / m**2 V20 TOT/SRF= -0.40043 -0.05021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23119 0.00000 0.00000 0.23119 0.00000 0.00000 0.00000 0.23119 0.00000 0.00000 0.23119 0.00000 0.00000 0.00000 -0.46237 0.00000 0.00000 -0.46237 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66624E+00 :EFG003: EFG = 1.22643 *10**21 V / m**2 V20 TOT/SRF= 1.06212 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61321 0.00000 0.00000 -0.61321 0.00000 0.00000 0.00000 -0.61321 0.00000 0.00000 -0.61321 0.00000 0.00000 0.00000 1.22643 0.00000 0.00000 1.22643 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.12155 *10**21 V / m**2 V20 TOT/SRF= 0.97129 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56078 0.00000 0.00000 -0.56078 0.00000 0.00000 0.00000 -0.56078 0.00000 0.00000 -0.56078 0.00000 0.00000 0.00000 1.12155 0.00000 0.00000 1.12155 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.691 0.000 0.000 449.691 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.557 0.000 0.000 919.557 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683898E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683898E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815225E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815225E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748530E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748530E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125610E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125610E-02 :DEN : DENSITY INTEGRALS = -15949.674598 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39680 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22511 -0.84268 v5,v5c,v5x -1.21129 -0.39680 -0.81449 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35858 1.00378 -0.64520 v5,v5c,v5x 0.35858 1.00378 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3188315 -3.3188315 -3.3137266 -3.3137266 -3.3047442 :EIG00006: -3.3035966 -1.6914918 -1.6740519 -0.7678783 -0.6602645 :EIG00011: -0.5031719 -0.5031719 -0.4784756 -0.4681476 -0.4681476 :EIG00016: -0.3797882 -0.2203488 -0.1125759 0.2689417 0.3085300 :EIG00021: 0.3146786 0.3306349 0.3306349 0.3434867 0.3434867 :EIG00026: 0.3572470 0.4006733 0.4063904 0.4063904 0.4521896 :EIG00031: 0.4521896 0.5171637 0.5501258 0.5810006 0.5850819 :EIG00036: 0.5850819 0.6048741 0.7367706 0.7877119 0.8006664 :EIG00041: 0.8006664 0.8124605 0.8749615 0.8801390 0.8893166 :EIG00046: 0.8893166 0.8988309 0.8988309 0.9006502 0.9022934 :EIG00051: 0.9106598 0.9106598 0.9147612 0.9194529 0.9240186 :EIG00056: 0.9240186 0.9550725 0.9734573 1.0000907 1.0323827 :EIG00061: 1.0557686 1.0891979 1.1239471 1.1239471 1.1247992 :EIG00066: 1.1299711 1.1299711 1.2249271 1.2981201 1.2981201 :EIG00071: 1.3101967 1.3895595 1.4508587 1.4508587 1.4801611 :EIG00076: 1.5034136 1.5182806 1.5730873 1.6779260 1.6779260 :EIG00081: 1.7019141 1.7509486 1.7509486 1.9063418 1.9476961 :EIG00086: 1.9476961 1.9626608 1.9909966 1.9909966 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383753 0.448684 2.00000000 :BAN00029: 29 0.400697 0.452674 2.00000000 :BAN00030: 30 0.424927 0.462822 2.00000000 :BAN00031: 31 0.452190 0.477848 2.00000000 :BAN00032: 32 0.464512 0.523076 2.00000000 :BAN00033: 33 0.491587 0.550126 2.00000000 :BAN00034: 34 0.492977 0.585523 1.99855748 :BAN00035: 35 0.521134 0.585523 1.99725026 :BAN00036: 36 0.530452 0.599382 1.77744851 :BAN00037: 37 0.550595 0.708046 0.12110684 :BAN00038: 38 0.552094 0.738332 0.10563692 :BAN00039: 39 0.627587 0.788751 0.00000000 :BAN00040: 40 0.628013 0.800666 0.00000000 :BAN00041: 41 0.791665 0.876868 0.00000000 :BAN00042: 42 0.812461 0.878057 0.00000000 :BAN00043: 43 0.856671 0.884060 0.00000000 Energy to separate low and high energystates: 0.16494 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08377 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65458 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866953 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3767 6.1080 0.0247 2.0966 4.2800 0.0000 1.2529 1.2982 1.0860 2.4708 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3173 0.4108 6.0176 0.5063 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.675999 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907033 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6882 0.0984 0.0102 0.5638 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3345 0.0014 -1.4306 0.0004 -1.9305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4131 1.6704 0.4122 0.0970 0.5000 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.387799 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419070 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3117 0.3253 0.0162 0.3699 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.297290 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446431 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0456 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3561 0.2883 0.3484 0.3605 0.3464 0.1566 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.115924 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.387246104 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1649314705 = 26.1116327024 sum_i Sigma_oo(i)*n(i)/2= 81.5289184883 *n/2= 81.5589017966 :EORB -0.645901781216 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212665837 Ry :2S 001: 2S -59.140321082 Ry :2PP001: 2P* -50.842259051 Ry :2P 001: 2P -49.924858552 Ry :3S 001: 3S -5.805694753 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.507 0.000 0.000 -400.507 :1S 002: 1S -152.080402815 Ry :2S 002: 2S -11.709594738 Ry :2PP002: 2P* -8.114966092 Ry :2P 002: 2P -8.047650816 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507808043 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.914 0.000 0.000 -791.914 :1S 004: 1S -2844.631911563 Ry :2S 004: 2S -451.616105537 Ry :2PP004: 2P* -425.830406691 Ry :2P 004: 2P -395.465056357 Ry :3S 004: 3S -95.621019992 Ry :3PP004: 3P* -84.755056788 Ry :3P 004: 3P -78.836576069 Ry :3DD004: 3D* -59.814725887 Ry :3D 004: 3D -58.548568711 Ry :4S 004: 4S -18.327173936 Ry :4PP004: 4P* -14.330385672 Ry :4P 004: 4P -13.072649137 Ry :4DD004: 4D* -6.524310130 Ry :4D 004: 4D -6.306207628 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203515 0.000000 14883.118881 14889.322396 :RTO002: 2 12.230179 0.000000 2355.950307 2368.180486 :RTO003: 3 15.205299 0.000000 304.047023 319.252322 :RTO004: 4 321.399778 0.000000 350518.774651 350840.174428 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7209927 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8654268 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061019 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190700 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436265 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301415 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666220 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058729 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189100 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435243 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009749 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002048 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001243 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000829 :DIS : CHARGE DISTANCE ( 0.0009749 for atom 1 spin 1) 0.0003467 :BIG check (qbig,qrms,qtot) 0.325D-03 0.356D-03 0.347D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73699 DISTAN 0.0001952 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0003472 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 278 :INFO : Reduction 1.0011 Expected 0.0266 Next 0.0258 All 1.0009 :INFO : Bounds 0.533D-01 0.200D+00 0.388D+01 0.533D-01 :DIRM : MEMORY 8/8 RESCALE 3.966 RED 1.001 PRED 0.027 NEXT 0.026 :INFO : DMIXM and Projections 0.533D-01 0.258D-01 :DIRP : |BROYD|= 0.338D-04 |PRATT|= 0.155D-03 ANGLE= 141.3 DEGREES :DIRB : |BROYD|= 0.110D-03 |PRATT|= 0.791D-03 ANGLE= 141.0 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301394 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666237 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058710 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189095 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435261 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554768 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.184 0.000 0.000 49.184 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.643 0.000 0.000 127.643 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.184 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.643 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.184000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.643000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE674:674. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51503E+00 :EFG001: EFG = 1.55355 *10**21 V / m**2 V20 TOT/SRF= 1.34541 -0.07462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77677 0.00000 0.00000 -0.77677 0.00000 0.00000 0.00000 -0.77677 0.00000 0.00000 -0.77677 0.00000 0.00000 0.00000 1.55355 0.00000 0.00000 1.55355 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46203 *10**21 V / m**2 V20 TOT/SRF= -0.40013 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23101 0.00000 0.00000 0.23101 0.00000 0.00000 0.00000 0.23101 0.00000 0.00000 0.23101 0.00000 0.00000 0.00000 -0.46203 0.00000 0.00000 -0.46203 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66624E+00 :EFG003: EFG = 1.22648 *10**21 V / m**2 V20 TOT/SRF= 1.06217 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61324 0.00000 0.00000 -0.61324 0.00000 0.00000 0.00000 -0.61324 0.00000 0.00000 -0.61324 0.00000 0.00000 0.00000 1.22648 0.00000 0.00000 1.22648 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.12177 *10**21 V / m**2 V20 TOT/SRF= 0.97148 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56088 0.00000 0.00000 -0.56088 0.00000 0.00000 0.00000 -0.56088 0.00000 0.00000 -0.56088 0.00000 0.00000 0.00000 1.12177 0.00000 0.00000 1.12177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.670 0.000 0.000 449.670 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.441 0.000 0.000 919.441 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683941E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683941E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815324E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815324E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748532E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748532E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125600E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125600E-02 :DEN : DENSITY INTEGRALS = -15949.674796 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39680 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22511 -0.84268 v5,v5c,v5x -1.21129 -0.39680 -0.81449 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35858 1.00378 -0.64520 v5,v5c,v5x 0.35858 1.00378 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3188313 -3.3188313 -3.3137264 -3.3137264 -3.3047434 :EIG00006: -3.3035957 -1.6914903 -1.6740505 -0.7678775 -0.6602638 :EIG00011: -0.5031706 -0.5031706 -0.4784745 -0.4681464 -0.4681464 :EIG00016: -0.3797873 -0.2203497 -0.1125771 0.2689417 0.3085292 :EIG00021: 0.3146792 0.3306356 0.3306356 0.3434864 0.3434864 :EIG00026: 0.3572470 0.4006732 0.4063899 0.4063899 0.4521904 :EIG00031: 0.4521904 0.5171639 0.5501258 0.5810004 0.5850820 :EIG00036: 0.5850820 0.6048742 0.7367701 0.7877123 0.8006660 :EIG00041: 0.8006660 0.8124611 0.8749613 0.8801411 0.8893185 :EIG00046: 0.8893185 0.8988325 0.8988325 0.9006519 0.9022946 :EIG00051: 0.9106616 0.9106616 0.9147612 0.9194546 0.9240206 :EIG00056: 0.9240206 0.9550733 0.9734588 1.0000914 1.0323836 :EIG00061: 1.0557696 1.0891983 1.1239470 1.1239470 1.1247989 :EIG00066: 1.1299716 1.1299716 1.2249272 1.2981201 1.2981201 :EIG00071: 1.3101971 1.3895593 1.4508585 1.4508585 1.4801605 :EIG00076: 1.5034128 1.5182797 1.5730875 1.6779260 1.6779260 :EIG00081: 1.7019137 1.7509488 1.7509488 1.9063417 1.9476959 :EIG00086: 1.9476959 1.9626608 1.9909965 1.9909965 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383753 0.448684 2.00000000 :BAN00029: 29 0.400697 0.452675 2.00000000 :BAN00030: 30 0.424928 0.462822 2.00000000 :BAN00031: 31 0.452190 0.477849 2.00000000 :BAN00032: 32 0.464512 0.523076 2.00000000 :BAN00033: 33 0.491586 0.550126 2.00000000 :BAN00034: 34 0.492977 0.585523 1.99855700 :BAN00035: 35 0.521134 0.585523 1.99724912 :BAN00036: 36 0.530452 0.599381 1.77744944 :BAN00037: 37 0.550594 0.708046 0.12110693 :BAN00038: 38 0.552094 0.738332 0.10563750 :BAN00039: 39 0.627587 0.788751 0.00000000 :BAN00040: 40 0.628013 0.800666 0.00000000 :BAN00041: 41 0.791664 0.876870 0.00000000 :BAN00042: 42 0.812461 0.878058 0.00000000 :BAN00043: 43 0.856672 0.884061 0.00000000 Energy to separate low and high energystates: 0.16493 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08377 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65458 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866945 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3767 6.1080 0.0247 2.0966 4.2800 0.0000 1.2529 1.2982 1.0860 2.4708 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3173 0.4108 6.0176 0.5063 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.676205 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907038 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6882 0.0984 0.0102 0.5638 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3345 0.0014 -1.4306 0.0004 -1.9305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4131 1.6704 0.4122 0.0970 0.5000 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.387843 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419071 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3117 0.3253 0.0162 0.3699 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.297293 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446428 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0456 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3561 0.2883 0.3484 0.3605 0.3464 0.1566 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.115896 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.387218984 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1649314705 = 26.1116327024 sum_i Sigma_oo(i)*n(i)/2= 81.5289184883 *n/2= 81.5589017966 :EORB -0.645901781216 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212667179 Ry :2S 001: 2S -59.140321297 Ry :2PP001: 2P* -50.842259420 Ry :2P 001: 2P -49.924858907 Ry :3S 001: 3S -5.805694225 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.486 0.000 0.000 -400.486 :1S 002: 1S -152.080406483 Ry :2S 002: 2S -11.709597702 Ry :2PP002: 2P* -8.114969109 Ry :2P 002: 2P -8.047653830 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507808209 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.815 0.000 0.000 -791.815 :1S 004: 1S -2844.631908654 Ry :2S 004: 2S -451.616102667 Ry :2PP004: 2P* -425.830403815 Ry :2P 004: 2P -395.465053484 Ry :3S 004: 3S -95.621017177 Ry :3PP004: 3P* -84.755053968 Ry :3P 004: 3P -78.836573256 Ry :3DD004: 3D* -59.814723063 Ry :3D 004: 3D -58.548565889 Ry :4S 004: 4S -18.327171458 Ry :4PP004: 4P* -14.330383219 Ry :4P 004: 4P -13.072646716 Ry :4DD004: 4D* -6.524307783 Ry :4D 004: 4D -6.306205292 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203514 0.000000 14883.118887 14889.322401 :RTO002: 2 12.230190 0.000000 2355.950323 2368.180513 :RTO003: 3 15.205302 0.000000 304.047024 319.252326 :RTO004: 4 321.399718 0.000000 350518.774625 350840.174343 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7210006 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8654188 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061073 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190709 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436241 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301394 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666237 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058710 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189095 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435261 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009841 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002111 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001258 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000809 :DIS : CHARGE DISTANCE ( 0.0009841 for atom 1 spin 1) 0.0003505 :BIG check (qbig,qrms,qtot) 0.328D-03 0.360D-03 0.350D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73699 DISTAN 0.0001974 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0003506 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 279 :INFO : Reduction 1.0105 Expected 0.0258 Next 0.0259 All 1.0099 :INFO : Bounds 0.528D-01 0.200D+00 0.386D+01 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 3.984 RED 1.010 PRED 0.026 NEXT 0.026 :INFO : DMIXM and Projections 0.528D-01 0.259D-01 :DIRP : |BROYD|= 0.843D-05 |PRATT|= 0.156D-03 ANGLE= 108.5 DEGREES :DIRB : |BROYD|= 0.275D-04 |PRATT|= 0.791D-03 ANGLE= 97.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301406 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666228 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058712 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189091 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435265 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554766 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.184 0.000 0.000 49.184 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.626 0.000 0.000 127.626 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.184 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.626 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.184000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.626000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE675:675. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51503E+00 :EFG001: EFG = 1.55357 *10**21 V / m**2 V20 TOT/SRF= 1.34543 -0.07462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77678 0.00000 0.00000 -0.77678 0.00000 0.00000 0.00000 -0.77678 0.00000 0.00000 -0.77678 0.00000 0.00000 0.00000 1.55357 0.00000 0.00000 1.55357 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46205 *10**21 V / m**2 V20 TOT/SRF= -0.40015 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23102 0.00000 0.00000 0.23102 0.00000 0.00000 0.00000 0.23102 0.00000 0.00000 0.23102 0.00000 0.00000 0.00000 -0.46205 0.00000 0.00000 -0.46205 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66624E+00 :EFG003: EFG = 1.22649 *10**21 V / m**2 V20 TOT/SRF= 1.06218 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61325 0.00000 0.00000 -0.61325 0.00000 0.00000 0.00000 -0.61325 0.00000 0.00000 -0.61325 0.00000 0.00000 0.00000 1.22649 0.00000 0.00000 1.22649 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.12168 *10**21 V / m**2 V20 TOT/SRF= 0.97141 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56084 0.00000 0.00000 -0.56084 0.00000 0.00000 0.00000 -0.56084 0.00000 0.00000 -0.56084 0.00000 0.00000 0.00000 1.12168 0.00000 0.00000 1.12168 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.660 0.000 0.000 449.660 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.506 0.000 0.000 919.506 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683920E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683920E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815324E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815324E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748529E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748529E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125600E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125600E-02 :DEN : DENSITY INTEGRALS = -15949.674928 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39680 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22511 -0.84268 v5,v5c,v5x -1.21129 -0.39680 -0.81449 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35858 1.00378 -0.64520 v5,v5c,v5x 0.35858 1.00378 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3188314 -3.3188314 -3.3137265 -3.3137265 -3.3047432 :EIG00006: -3.3035955 -1.6914902 -1.6740503 -0.7678780 -0.6602645 :EIG00011: -0.5031706 -0.5031706 -0.4784744 -0.4681463 -0.4681463 :EIG00016: -0.3797874 -0.2203492 -0.1125767 0.2689415 0.3085294 :EIG00021: 0.3146787 0.3306352 0.3306352 0.3434867 0.3434867 :EIG00026: 0.3572468 0.4006732 0.4063902 0.4063902 0.4521898 :EIG00031: 0.4521898 0.5171641 0.5501258 0.5810006 0.5850822 :EIG00036: 0.5850822 0.6048740 0.7367703 0.7877126 0.8006662 :EIG00041: 0.8006662 0.8124615 0.8749615 0.8801414 0.8893189 :EIG00046: 0.8893189 0.8988330 0.8988330 0.9006525 0.9022951 :EIG00051: 0.9106621 0.9106621 0.9147616 0.9194550 0.9240210 :EIG00056: 0.9240210 0.9550733 0.9734593 1.0000914 1.0323839 :EIG00061: 1.0557696 1.0891984 1.1239471 1.1239471 1.1247989 :EIG00066: 1.1299717 1.1299717 1.2249272 1.2981201 1.2981201 :EIG00071: 1.3101971 1.3895596 1.4508587 1.4508587 1.4801608 :EIG00076: 1.5034132 1.5182799 1.5730874 1.6779261 1.6779261 :EIG00081: 1.7019141 1.7509487 1.7509487 1.9063419 1.9476959 :EIG00086: 1.9476959 1.9626609 1.9909968 1.9909968 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383753 0.448684 2.00000000 :BAN00029: 29 0.400697 0.452674 2.00000000 :BAN00030: 30 0.424927 0.462822 2.00000000 :BAN00031: 31 0.452190 0.477849 2.00000000 :BAN00032: 32 0.464512 0.523077 2.00000000 :BAN00033: 33 0.491586 0.550126 2.00000000 :BAN00034: 34 0.492977 0.585523 1.99855693 :BAN00035: 35 0.521134 0.585523 1.99724892 :BAN00036: 36 0.530452 0.599381 1.77744965 :BAN00037: 37 0.550594 0.708046 0.12110695 :BAN00038: 38 0.552094 0.738332 0.10563756 :BAN00039: 39 0.627587 0.788751 0.00000000 :BAN00040: 40 0.628013 0.800666 0.00000000 :BAN00041: 41 0.791664 0.876870 0.00000000 :BAN00042: 42 0.812461 0.878058 0.00000000 :BAN00043: 43 0.856672 0.884062 0.00000000 Energy to separate low and high energystates: 0.16493 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08377 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65458 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866946 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3767 6.1080 0.0247 2.0966 4.2800 0.0000 1.2529 1.2982 1.0860 2.4708 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3173 0.4108 6.0176 0.5063 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.676296 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907037 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6882 0.0984 0.0102 0.5638 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3345 0.0014 -1.4306 0.0004 -1.9305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4131 1.6704 0.4122 0.0970 0.5000 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.387844 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419073 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3117 0.3253 0.0162 0.3699 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.297289 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446427 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0456 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3561 0.2883 0.3484 0.3605 0.3464 0.1566 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.115904 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.387221365 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1649314705 = 26.1116327024 sum_i Sigma_oo(i)*n(i)/2= 81.5289184883 *n/2= 81.5589017966 :EORB -0.645901781216 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212667074 Ry :2S 001: 2S -59.140321351 Ry :2PP001: 2P* -50.842259453 Ry :2P 001: 2P -49.924858942 Ry :3S 001: 3S -5.805694292 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.477 0.000 0.000 -400.477 :1S 002: 1S -152.080405740 Ry :2S 002: 2S -11.709597077 Ry :2PP002: 2P* -8.114968475 Ry :2P 002: 2P -8.047653196 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507808924 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.872 0.000 0.000 -791.872 :1S 004: 1S -2844.631906538 Ry :2S 004: 2S -451.616100750 Ry :2PP004: 2P* -425.830401854 Ry :2P 004: 2P -395.465051538 Ry :3S 004: 3S -95.621015678 Ry :3PP004: 3P* -84.755052449 Ry :3P 004: 3P -78.836571760 Ry :3DD004: 3D* -59.814721506 Ry :3D 004: 3D -58.548564339 Ry :4S 004: 4S -18.327170557 Ry :4PP004: 4P* -14.330382342 Ry :4P 004: 4P -13.072645872 Ry :4DD004: 4D* -6.524307004 Ry :4D 004: 4D -6.306204524 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203514 0.000000 14883.118884 14889.322398 :RTO002: 2 12.230188 0.000000 2355.950322 2368.180510 :RTO003: 3 15.205303 0.000000 304.047024 319.252327 :RTO004: 4 321.399682 0.000000 350518.774496 350840.174179 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7209982 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8654204 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061063 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190725 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436232 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301406 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666228 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058712 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189091 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435265 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009817 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002101 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001273 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000804 :DIS : CHARGE DISTANCE ( 0.0009817 for atom 1 spin 1) 0.0003499 :BIG check (qbig,qrms,qtot) 0.327D-03 0.359D-03 0.350D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73700 DISTAN 0.0001976 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0003504 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 280 :INFO : Reduction 1.0003 Expected 0.0259 Next 0.2176 All 0.9995 :INFO : Bounds 0.528D-01 0.200D+00 0.460D+00 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 4.445 RED 1.000 PRED 0.026 NEXT 0.218 :INFO : DMIXM and Projections 0.528D-01 0.218D+00 :DIRP : |BROYD|= 0.279D-02 |PRATT|= 0.174D-03 ANGLE= 28.8 DEGREES :DIRB : |BROYD|= 0.886D-02 |PRATT|= 0.795D-03 ANGLE= 38.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303481 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665142 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059225 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189369 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434524 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554766 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.183 0.000 0.000 49.183 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.634 0.000 0.000 127.634 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.183 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.634 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.183000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.634000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE676:676. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51497E+00 :EFG001: EFG = 1.53025 *10**21 V / m**2 V20 TOT/SRF= 1.32523 -0.07482 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76512 0.00000 0.00000 -0.76512 0.00000 0.00000 0.00000 -0.76512 0.00000 0.00000 -0.76512 0.00000 0.00000 0.00000 1.53025 0.00000 0.00000 1.53025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.48084 *10**21 V / m**2 V20 TOT/SRF= -0.41642 -0.05041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24042 0.00000 0.00000 0.24042 0.00000 0.00000 0.00000 0.24042 0.00000 0.00000 0.24042 0.00000 0.00000 0.00000 -0.48084 0.00000 0.00000 -0.48084 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66628E+00 :EFG003: EFG = 1.22111 *10**21 V / m**2 V20 TOT/SRF= 1.05751 -0.05376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61055 0.00000 0.00000 -0.61055 0.00000 0.00000 0.00000 -0.61055 0.00000 0.00000 -0.61055 0.00000 0.00000 0.00000 1.22111 0.00000 0.00000 1.22111 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10425E+00 :EFG004: EFG = 1.11732 *10**21 V / m**2 V20 TOT/SRF= 0.96763 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55866 0.00000 0.00000 -0.55866 0.00000 0.00000 0.00000 -0.55866 0.00000 0.00000 -0.55866 0.00000 0.00000 0.00000 1.11732 0.00000 0.00000 1.11732 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.276 0.000 0.000 452.276 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 921.613 0.000 0.000 921.613 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682018E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682018E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2809927E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2809927E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748402E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748402E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126046E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126046E-02 :DEN : DENSITY INTEGRALS = -15949.664978 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22513 -0.39693 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61755 0.22513 -0.84268 v5,v5c,v5x -1.21143 -0.39693 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35859 1.00378 -0.64519 v5,v5c,v5x 0.35859 1.00378 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189771 -3.3189771 -3.3138725 -3.3138725 -3.3049220 :EIG00006: -3.3037745 -1.6914901 -1.6740511 -0.7678327 -0.6602056 :EIG00011: -0.5031620 -0.5031620 -0.4784680 -0.4681395 -0.4681395 :EIG00016: -0.3797744 -0.2203851 -0.1125943 0.2689507 0.3085074 :EIG00021: 0.3147346 0.3306711 0.3306711 0.3434047 0.3434047 :EIG00026: 0.3572363 0.4005530 0.4063314 0.4063314 0.4522292 :EIG00031: 0.4522292 0.5170549 0.5499946 0.5809396 0.5849619 :EIG00036: 0.5849619 0.6047412 0.7367928 0.7876918 0.8006095 :EIG00041: 0.8006095 0.8124644 0.8748771 0.8801208 0.8892990 :EIG00046: 0.8892990 0.8988158 0.8988158 0.9006335 0.9022857 :EIG00051: 0.9106384 0.9106384 0.9147457 0.9194421 0.9239943 :EIG00056: 0.9239943 0.9550951 0.9734219 1.0001072 1.0323706 :EIG00061: 1.0557852 1.0891738 1.1239497 1.1239497 1.1248386 :EIG00066: 1.1299650 1.1299650 1.2249320 1.2981305 1.2981305 :EIG00071: 1.3102018 1.3895581 1.4508610 1.4508610 1.4801180 :EIG00076: 1.5033956 1.5182954 1.5731163 1.6779058 1.6779058 :EIG00081: 1.7018734 1.7509703 1.7509703 1.9063440 1.9477087 :EIG00086: 1.9477087 1.9626568 1.9909837 1.9909837 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383758 0.448617 2.00000000 :BAN00029: 29 0.400577 0.452693 2.00000000 :BAN00030: 30 0.424944 0.462719 2.00000000 :BAN00031: 31 0.452229 0.477724 2.00000000 :BAN00032: 32 0.464406 0.522964 2.00000000 :BAN00033: 33 0.491528 0.549995 2.00000000 :BAN00034: 34 0.492855 0.585406 1.99863363 :BAN00035: 35 0.521003 0.585406 1.99742994 :BAN00036: 36 0.530346 0.599340 1.77723663 :BAN00037: 37 0.550530 0.708005 0.12111174 :BAN00038: 38 0.552017 0.738343 0.10558808 :BAN00039: 39 0.627460 0.788711 0.00000000 :BAN00040: 40 0.627886 0.800610 0.00000000 :BAN00041: 41 0.791611 0.876851 0.00000000 :BAN00042: 42 0.812464 0.878043 0.00000000 :BAN00043: 43 0.856655 0.884041 0.00000000 Energy to separate low and high energystates: 0.16488 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08371 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65449 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868014 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3767 6.1090 0.0247 2.0966 4.2800 0.0000 1.2531 1.2982 1.0861 2.4716 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4008 0.3173 0.4108 6.0186 0.5062 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.660044 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906729 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6879 0.0984 0.0102 0.5636 1.1243 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3343 0.0014 -1.4305 0.0004 -1.9303 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0807 0.4131 1.6701 0.4121 0.0970 0.4999 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.384237 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418910 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3115 0.3252 0.0161 0.3699 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.297770 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446413 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3561 0.2882 0.3484 0.3605 0.3463 0.1566 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.118645 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.390369601 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1649314705 = 26.1116327024 sum_i Sigma_oo(i)*n(i)/2= 81.5289184883 *n/2= 81.5589017966 :EORB -0.645901781216 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212721495 Ry :2S 001: 2S -59.140443260 Ry :2PP001: 2P* -50.842372391 Ry :2P 001: 2P -49.924972681 Ry :3S 001: 3S -5.805854805 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.826 0.000 0.000 -402.826 :1S 002: 1S -152.080335572 Ry :2S 002: 2S -11.709550619 Ry :2PP002: 2P* -8.114920353 Ry :2P 002: 2P -8.047605186 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507717339 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 793.640 0.000 0.000 -793.640 :1S 004: 1S -2844.631987992 Ry :2S 004: 2S -451.616177557 Ry :2PP004: 2P* -425.830479486 Ry :2P 004: 2P -395.465128867 Ry :3S 004: 3S -95.621085407 Ry :3PP004: 3P* -84.755122585 Ry :3P 004: 3P -78.836641379 Ry :3DD004: 3D* -59.814792199 Ry :3D 004: 3D -58.548634878 Ry :4S 004: 4S -18.327220626 Ry :4PP004: 4P* -14.330431154 Ry :4P 004: 4P -13.072693070 Ry :4DD004: 4D* -6.524350508 Ry :4D 004: 4D -6.306247451 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203828 0.000000 14883.118581 14889.322410 :RTO002: 2 12.230000 0.000000 2355.949431 2368.179431 :RTO003: 3 15.205124 0.000000 304.046991 319.252115 :RTO004: 4 321.401821 0.000000 350518.779863 350840.181684 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7198311 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664882 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057985 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189100 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436093 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303481 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665142 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059225 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189369 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434524 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000952 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001052 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000656 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001167 :DIS : CHARGE DISTANCE ( 0.0001167 for atom 4 spin 1) 0.0000957 :BIG check (qbig,qrms,qtot) 0.389D-04 0.690D-04 0.957D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73730 DISTAN 0.0000863 :CHARG: CLM CHARGE TOTAL 6.14375 DISTAN 0.0000618 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 281 :INFO : Reduction 0.3331 Expected 0.2176 Next 0.9462 All 0.1943 :INFO : Bounds 0.106D+00 0.200D+00 0.106D+00 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 4.123 RED 0.333 PRED 0.218 NEXT 0.946 :INFO : DMIXM and Projections 0.106D+00 0.946D+00 :DIRP : |BROYD|= 0.257D-03 |PRATT|= 0.141D-03 ANGLE= 45.7 DEGREES :DIRB : |BROYD|= 0.639D-03 |PRATT|= 0.308D-03 ANGLE= 37.5 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303570 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665075 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059105 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189355 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434681 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.554991 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.450 0.000 0.000 49.450 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.973 0.000 0.000 127.973 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.450 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.973 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.450000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.973000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE677:677. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51495E+00 :EFG001: EFG = 1.53076 *10**21 V / m**2 V20 TOT/SRF= 1.32568 -0.07485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76538 0.00000 0.00000 -0.76538 0.00000 0.00000 0.00000 -0.76538 0.00000 0.00000 -0.76538 0.00000 0.00000 0.00000 1.53076 0.00000 0.00000 1.53076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33857E+00 :EFG002: EFG = -0.48178 *10**21 V / m**2 V20 TOT/SRF= -0.41723 -0.05042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24089 0.00000 0.00000 0.24089 0.00000 0.00000 0.00000 0.24089 0.00000 0.00000 0.24089 0.00000 0.00000 0.00000 -0.48178 0.00000 0.00000 -0.48178 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66629E+00 :EFG003: EFG = 1.22111 *10**21 V / m**2 V20 TOT/SRF= 1.05751 -0.05375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61056 0.00000 0.00000 -0.61056 0.00000 0.00000 0.00000 -0.61056 0.00000 0.00000 -0.61056 0.00000 0.00000 0.00000 1.22111 0.00000 0.00000 1.22111 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10426E+00 :EFG004: EFG = 1.11638 *10**21 V / m**2 V20 TOT/SRF= 0.96681 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55819 0.00000 0.00000 -0.55819 0.00000 0.00000 0.00000 -0.55819 0.00000 0.00000 -0.55819 0.00000 0.00000 0.00000 1.11638 0.00000 0.00000 1.11638 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.316 0.000 0.000 452.316 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 921.051 0.000 0.000 921.051 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681150E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681150E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2809350E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2809350E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748302E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748302E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125974E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125974E-02 :DEN : DENSITY INTEGRALS = -15949.666505 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22515 -0.39695 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61753 0.22515 -0.84268 v5,v5c,v5x -1.21145 -0.39695 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35859 1.00378 -0.64519 v5,v5c,v5x 0.35859 1.00378 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189973 -3.3189973 -3.3138927 -3.3138927 -3.3049353 :EIG00006: -3.3037878 -1.6914729 -1.6740341 -0.7678194 -0.6601921 :EIG00011: -0.5031458 -0.5031458 -0.4784539 -0.4681235 -0.4681235 :EIG00016: -0.3797635 -0.2204022 -0.1126131 0.2689496 0.3084943 :EIG00021: 0.3147475 0.3306817 0.3306817 0.3433879 0.3433879 :EIG00026: 0.3572324 0.4005303 0.4063145 0.4063145 0.4522414 :EIG00031: 0.4522414 0.5170418 0.5499727 0.5809293 0.5849450 :EIG00036: 0.5849450 0.6047198 0.7367894 0.7876937 0.8005961 :EIG00041: 0.8005961 0.8124730 0.8748599 0.8801433 0.8893197 :EIG00046: 0.8893197 0.8988341 0.8988341 0.9006528 0.9023003 :EIG00051: 0.9106584 0.9106584 0.9147426 0.9194614 0.9240157 :EIG00056: 0.9240157 0.9551071 0.9734354 1.0001174 1.0323796 :EIG00061: 1.0557991 1.0891730 1.1239475 1.1239475 1.1248411 :EIG00066: 1.1299692 1.1299692 1.2249330 1.2981307 1.2981307 :EIG00071: 1.3102050 1.3895547 1.4508580 1.4508580 1.4801023 :EIG00076: 1.5033813 1.5182862 1.5731205 1.6779006 1.6779006 :EIG00081: 1.7018611 1.7509732 1.7509732 1.9063422 1.9477069 :EIG00086: 1.9477069 1.9626540 1.9909791 1.9909791 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383763 0.448605 2.00000000 :BAN00029: 29 0.400554 0.452698 2.00000000 :BAN00030: 30 0.424951 0.462704 2.00000000 :BAN00031: 31 0.452241 0.477705 2.00000000 :BAN00032: 32 0.464390 0.522950 2.00000000 :BAN00033: 33 0.491516 0.549973 2.00000000 :BAN00034: 34 0.492837 0.585389 1.99864080 :BAN00035: 35 0.520984 0.585389 1.99744674 :BAN00036: 36 0.530331 0.599330 1.77719691 :BAN00037: 37 0.550515 0.707995 0.12112094 :BAN00038: 38 0.552001 0.738338 0.10559462 :BAN00039: 39 0.627441 0.788702 0.00000000 :BAN00040: 40 0.627867 0.800596 0.00000000 :BAN00041: 41 0.791600 0.876872 0.00000000 :BAN00042: 42 0.812473 0.878060 0.00000000 :BAN00043: 43 0.856666 0.884056 0.00000000 Energy to separate low and high energystates: 0.16486 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08370 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869202 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1104 0.0247 2.0966 4.2800 0.0000 1.2487 1.2966 1.0893 2.4759 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3173 0.4103 6.0199 0.5061 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.760528 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906478 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6878 0.0984 0.0102 0.5636 1.1242 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3342 0.0014 -1.4305 0.0004 -1.9303 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4132 1.6700 0.4120 0.0970 0.4998 0.0098 0.5064 :VZZ002: EFG INSIDE SPHERE 2 = -0.381141 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418813 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3114 0.3253 0.0161 0.3697 0.0041 0.3572 :VZZ003: EFG INSIDE SPHERE 3 = 1.299464 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446298 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2882 0.3484 0.3605 0.3463 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.121024 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.391864016 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1845897249 = 26.1143617024 sum_i Sigma_oo(i)*n(i)/2= 81.5459444033 *n/2= 81.4888115989 :EORB -0.632709000936 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212738077 Ry :2S 001: 2S -59.140457362 Ry :2PP001: 2P* -50.842386735 Ry :2P 001: 2P -49.924987005 Ry :3S 001: 3S -5.805872315 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.801 0.000 0.000 -402.801 :1S 002: 1S -152.080371200 Ry :2S 002: 2S -11.709579155 Ry :2PP002: 2P* -8.114949466 Ry :2P 002: 2P -8.047634270 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507712303 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 793.169 0.000 0.000 -793.169 :1S 004: 1S -2844.631952076 Ry :2S 004: 2S -451.616143537 Ry :2PP004: 2P* -425.830445079 Ry :2P 004: 2P -395.465094598 Ry :3S 004: 3S -95.621054639 Ry :3PP004: 3P* -84.755091649 Ry :3P 004: 3P -78.836610625 Ry :3DD004: 3D* -59.814760998 Ry :3D 004: 3D -58.548603739 Ry :4S 004: 4S -18.327194594 Ry :4PP004: 4P* -14.330405345 Ry :4P 004: 4P -13.072667569 Ry :4DD004: 4D* -6.524325666 Ry :4D 004: 4D -6.306222717 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201022 0.000000 14883.118488 14889.319510 :RTO002: 2 12.227985 0.000000 2355.949534 2368.177519 :RTO003: 3 15.205114 0.000000 304.047003 319.252117 :RTO004: 4 321.400940 0.000000 350518.778556 350840.179496 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183832 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8676760 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055476 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188127 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434937 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303570 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665075 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059105 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189355 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434681 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009388 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003165 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001167 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000521 :DIS : CHARGE DISTANCE ( 0.0009388 for atom 1 spin 1) 0.0003560 :BIG check (qbig,qrms,qtot) 0.313D-03 0.353D-03 0.356D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73718 DISTAN 0.0003228 :CHARG: CLM CHARGE TOTAL 6.14375 DISTAN 0.0004371 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 282 :INFO : Reduction 5.6552 Expected 0.9462 Next 0.1290 All 6.5260 :INFO : Bounds 0.528D-01 0.200D+00 0.775D+00 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 4.065 RED 5.655 PRED 0.946 NEXT 0.129 :INFO : DMIXM and Projections 0.528D-01 0.129D+00 :DIRP : |BROYD|= 0.319D-03 |PRATT|= 0.260D-03 ANGLE= 55.2 DEGREES :DIRB : |BROYD|= 0.119D-02 |PRATT|= 0.100D-02 ANGLE= 53.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303297 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665237 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059104 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189331 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434679 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.543055 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.515 0.000 0.000 49.515 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.882 0.000 0.000 127.882 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.515 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.882 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.515000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.882000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE678:678. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51497E+00 :EFG001: EFG = 1.53320 *10**21 V / m**2 V20 TOT/SRF= 1.32779 -0.07481 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76660 0.00000 0.00000 -0.76660 0.00000 0.00000 0.00000 -0.76660 0.00000 0.00000 -0.76660 0.00000 0.00000 0.00000 1.53320 0.00000 0.00000 1.53320 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.47905 *10**21 V / m**2 V20 TOT/SRF= -0.41487 -0.05039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23952 0.00000 0.00000 0.23952 0.00000 0.00000 0.00000 0.23952 0.00000 0.00000 0.23952 0.00000 0.00000 0.00000 -0.47905 0.00000 0.00000 -0.47905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66628E+00 :EFG003: EFG = 1.22154 *10**21 V / m**2 V20 TOT/SRF= 1.05788 -0.05375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61077 0.00000 0.00000 -0.61077 0.00000 0.00000 0.00000 -0.61077 0.00000 0.00000 -0.61077 0.00000 0.00000 0.00000 1.22154 0.00000 0.00000 1.22154 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10425E+00 :EFG004: EFG = 1.11803 *10**21 V / m**2 V20 TOT/SRF= 0.96824 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55901 0.00000 0.00000 -0.55901 0.00000 0.00000 0.00000 -0.55901 0.00000 0.00000 -0.55901 0.00000 0.00000 0.00000 1.11803 0.00000 0.00000 1.11803 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.040 0.000 0.000 452.040 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.993 0.000 0.000 920.993 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681907E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681907E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810331E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810331E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748375E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748375E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125954E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125954E-02 :DEN : DENSITY INTEGRALS = -15949.666712 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22513 -0.39693 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61754 0.22513 -0.84268 v5,v5c,v5x -1.21143 -0.39693 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35859 1.00378 -0.64519 v5,v5c,v5x 0.35859 1.00378 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189717 -3.3189717 -3.3138670 -3.3138670 -3.3049126 :EIG00006: -3.3037651 -1.6914813 -1.6740424 -0.7678307 -0.6602048 :EIG00011: -0.5031546 -0.5031546 -0.4784614 -0.4681321 -0.4681321 :EIG00016: -0.3797700 -0.2203893 -0.1126015 0.2689495 0.3085029 :EIG00021: 0.3147354 0.3306728 0.3306728 0.3434047 0.3434047 :EIG00026: 0.3572359 0.4005554 0.4063293 0.4063293 0.4522313 :EIG00031: 0.4522313 0.5170585 0.5499982 0.5809398 0.5849655 :EIG00036: 0.5849655 0.6047453 0.7367889 0.7876945 0.8006083 :EIG00041: 0.8006083 0.8124684 0.8748780 0.8801345 0.8893117 :EIG00046: 0.8893117 0.8988269 0.8988269 0.9006453 0.9022942 :EIG00051: 0.9106511 0.9106511 0.9147461 0.9194533 0.9240080 :EIG00056: 0.9240080 0.9550988 0.9734328 1.0001108 1.0323767 :EIG00061: 1.0557905 1.0891762 1.1239487 1.1239487 1.1248357 :EIG00066: 1.1299682 1.1299682 1.2249320 1.2981297 1.2981297 :EIG00071: 1.3102030 1.3895569 1.4508595 1.4508595 1.4801151 :EIG00076: 1.5033908 1.5182893 1.5731157 1.6779057 1.6779057 :EIG00081: 1.7018721 1.7509696 1.7509696 1.9063429 1.9477065 :EIG00086: 1.9477065 1.9626563 1.9909830 1.9909830 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383760 0.448618 2.00000000 :BAN00029: 29 0.400579 0.452694 2.00000000 :BAN00030: 30 0.424946 0.462722 2.00000000 :BAN00031: 31 0.452231 0.477728 2.00000000 :BAN00032: 32 0.464409 0.522967 2.00000000 :BAN00033: 33 0.491528 0.549998 2.00000000 :BAN00034: 34 0.492859 0.585409 1.99862887 :BAN00035: 35 0.521007 0.585409 1.99741888 :BAN00036: 36 0.530349 0.599339 1.77724797 :BAN00037: 37 0.550530 0.708004 0.12111184 :BAN00038: 38 0.552017 0.738339 0.10559244 :BAN00039: 39 0.627464 0.788710 0.00000000 :BAN00040: 40 0.627890 0.800608 0.00000000 :BAN00041: 41 0.791610 0.876864 0.00000000 :BAN00042: 42 0.812468 0.878053 0.00000000 :BAN00043: 43 0.856662 0.884051 0.00000000 Energy to separate low and high energystates: 0.16488 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08371 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65454 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869067 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1103 0.0247 2.0966 4.2800 0.0000 1.2487 1.2965 1.0893 2.4758 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3173 0.4103 6.0198 0.5061 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.760880 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906501 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6878 0.0984 0.0102 0.5636 1.1242 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3343 0.0014 -1.4305 0.0004 -1.9303 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6700 0.4120 0.0970 0.4999 0.0098 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.381643 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418831 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3253 0.0161 0.3697 0.0041 0.3572 :VZZ003: EFG INSIDE SPHERE 3 = 1.299382 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446315 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2882 0.3485 0.3605 0.3463 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.120558 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.391412418 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1845897249 = 26.1143617024 sum_i Sigma_oo(i)*n(i)/2= 81.5459444033 *n/2= 81.4888115989 :EORB -0.632709000936 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212727787 Ry :2S 001: 2S -59.140440750 Ry :2PP001: 2P* -50.842371056 Ry :2P 001: 2P -49.924971241 Ry :3S 001: 3S -5.805847563 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.595 0.000 0.000 -402.595 :1S 002: 1S -152.080360282 Ry :2S 002: 2S -11.709569744 Ry :2PP002: 2P* -8.114939906 Ry :2P 002: 2P -8.047624714 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507724311 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 793.112 0.000 0.000 -793.112 :1S 004: 1S -2844.631962317 Ry :2S 004: 2S -451.616152982 Ry :2PP004: 2P* -425.830454700 Ry :2P 004: 2P -395.465104158 Ry :3S 004: 3S -95.621062709 Ry :3PP004: 3P* -84.755099783 Ry :3P 004: 3P -78.836618702 Ry :3DD004: 3D* -59.814769242 Ry :3D 004: 3D -58.548611961 Ry :4S 004: 4S -18.327202132 Ry :4PP004: 4P* -14.330412905 Ry :4P 004: 4P -13.072675142 Ry :4DD004: 4D* -6.524333299 Ry :4D 004: 4D -6.306230357 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200968 0.000000 14883.118614 14889.319582 :RTO002: 2 12.227959 0.000000 2355.949576 2368.177535 :RTO003: 3 15.205123 0.000000 304.047000 319.252123 :RTO004: 4 321.401012 0.000000 350518.778879 350840.179891 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7185369 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8675413 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055699 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188306 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435115 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303297 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665237 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059104 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189331 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434679 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008220 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002970 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001029 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000544 :DIS : CHARGE DISTANCE ( 0.0008220 for atom 1 spin 1) 0.0003191 :BIG check (qbig,qrms,qtot) 0.274D-03 0.312D-03 0.319D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73725 DISTAN 0.0003066 :CHARG: CLM CHARGE TOTAL 6.14375 DISTAN 0.0004061 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 283 :INFO : Reduction 0.9396 Expected 0.1290 Next 0.0818 All 0.9305 :INFO : Bounds 0.567D-01 0.200D+00 0.122D+01 0.567D-01 :DIRM : MEMORY 8/8 RESCALE 4.004 RED 0.940 PRED 0.129 NEXT 0.082 :INFO : DMIXM and Projections 0.567D-01 0.818D-01 :DIRP : |BROYD|= 0.830D-03 |PRATT|= 0.261D-03 ANGLE= 84.0 DEGREES :DIRB : |BROYD|= 0.171D-02 |PRATT|= 0.100D-02 ANGLE= 111.7 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303534 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665026 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058898 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189308 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435001 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.543029 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.445 0.000 0.000 49.445 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.881 0.000 0.000 127.881 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.445 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.881 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.445000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.881000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE679:679. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51491E+00 :EFG001: EFG = 1.53333 *10**21 V / m**2 V20 TOT/SRF= 1.32790 -0.07489 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76666 0.00000 0.00000 -0.76666 0.00000 0.00000 0.00000 -0.76666 0.00000 0.00000 -0.76666 0.00000 0.00000 0.00000 1.53333 0.00000 0.00000 1.53333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33854E+00 :EFG002: EFG = -0.48260 *10**21 V / m**2 V20 TOT/SRF= -0.41795 -0.05043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24130 0.00000 0.00000 0.24130 0.00000 0.00000 0.00000 0.24130 0.00000 0.00000 0.24130 0.00000 0.00000 0.00000 -0.48260 0.00000 0.00000 -0.48260 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66631E+00 :EFG003: EFG = 1.22217 *10**21 V / m**2 V20 TOT/SRF= 1.05843 -0.05374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61109 0.00000 0.00000 -0.61109 0.00000 0.00000 0.00000 -0.61109 0.00000 0.00000 -0.61109 0.00000 0.00000 0.00000 1.22217 0.00000 0.00000 1.22217 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10427E+00 :EFG004: EFG = 1.11245 *10**21 V / m**2 V20 TOT/SRF= 0.96341 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55623 0.00000 0.00000 -0.55623 0.00000 0.00000 0.00000 -0.55623 0.00000 0.00000 -0.55623 0.00000 0.00000 0.00000 1.11245 0.00000 0.00000 1.11245 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.003 0.000 0.000 452.003 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.481 0.000 0.000 920.481 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679268E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679268E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808404E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808404E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748101E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748101E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125838E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125838E-02 :DEN : DENSITY INTEGRALS = -15949.670068 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22517 -0.39698 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61751 0.22517 -0.84268 v5,v5c,v5x -1.21147 -0.39698 -0.81449 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35858 1.00376 -0.64518 v5,v5c,v5x 0.35858 1.00376 -0.64518 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190120 -3.3190120 -3.3139072 -3.3139072 -3.3049239 :EIG00006: -3.3037763 -1.6914489 -1.6740102 -0.7678064 -0.6601808 :EIG00011: -0.5031240 -0.5031240 -0.4784354 -0.4681019 -0.4681019 :EIG00016: -0.3797510 -0.2204265 -0.1126405 0.2689450 0.3084782 :EIG00021: 0.3147587 0.3306918 0.3306918 0.3433726 0.3433726 :EIG00026: 0.3572252 0.4005054 0.4062947 0.4062947 0.4522533 :EIG00031: 0.4522533 0.5170408 0.5499516 0.5809257 0.5849354 :EIG00036: 0.5849354 0.6046995 0.7367809 0.7877004 0.8005843 :EIG00041: 0.8005843 0.8124852 0.8748410 0.8801771 0.8893512 :EIG00046: 0.8893512 0.8988619 0.8988619 0.9006824 0.9023217 :EIG00051: 0.9106892 0.9106892 0.9147384 0.9194899 0.9240486 :EIG00056: 0.9240486 0.9551220 0.9734582 1.0001297 1.0323937 :EIG00061: 1.0558171 1.0891735 1.1239421 1.1239421 1.1248402 :EIG00066: 1.1299744 1.1299744 1.2249332 1.2981286 1.2981286 :EIG00071: 1.3102084 1.3895484 1.4508521 1.4508521 1.4800816 :EIG00076: 1.5033600 1.5182703 1.5731217 1.6778934 1.6778934 :EIG00081: 1.7018447 1.7509737 1.7509737 1.9063391 1.9477021 :EIG00086: 1.9477021 1.9626483 1.9909724 1.9909724 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383767 0.448592 2.00000000 :BAN00029: 29 0.400529 0.452703 2.00000000 :BAN00030: 30 0.424958 0.462696 2.00000000 :BAN00031: 31 0.452253 0.477689 2.00000000 :BAN00032: 32 0.464381 0.522950 2.00000000 :BAN00033: 33 0.491506 0.549952 2.00000000 :BAN00034: 34 0.492827 0.585380 1.99864488 :BAN00035: 35 0.520973 0.585380 1.99745611 :BAN00036: 36 0.530323 0.599325 1.77712033 :BAN00037: 37 0.550498 0.707985 0.12115122 :BAN00038: 38 0.551986 0.738329 0.10562746 :BAN00039: 39 0.627427 0.788696 0.00000000 :BAN00040: 40 0.627854 0.800584 0.00000000 :BAN00041: 41 0.791591 0.876904 0.00000000 :BAN00042: 42 0.812485 0.878085 0.00000000 :BAN00043: 43 0.856685 0.884080 0.00000000 Energy to separate low and high energystates: 0.16483 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08369 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869144 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1104 0.0247 2.0966 4.2800 0.0000 1.2486 1.2966 1.0893 2.4758 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3173 0.4103 6.0199 0.5061 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.767254 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906545 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6879 0.0984 0.0102 0.5636 1.1243 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3342 0.0014 -1.4305 0.0004 -1.9303 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4132 1.6700 0.4120 0.0970 0.4998 0.0098 0.5064 :VZZ002: EFG INSIDE SPHERE 2 = -0.381072 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418830 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3698 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.299501 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446249 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2882 0.3484 0.3604 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.121367 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.391895489 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1845897249 = 26.1143617024 sum_i Sigma_oo(i)*n(i)/2= 81.5459444033 *n/2= 81.4888115989 :EORB -0.632709000936 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212741698 Ry :2S 001: 2S -59.140451399 Ry :2PP001: 2P* -50.842381722 Ry :2P 001: 2P -49.924981913 Ry :3S 001: 3S -5.805876766 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.380 0.000 0.000 -402.380 :1S 002: 1S -152.080434587 Ry :2S 002: 2S -11.709627052 Ry :2PP002: 2P* -8.114998590 Ry :2P 002: 2P -8.047683334 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507718054 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.724 0.000 0.000 -792.724 :1S 004: 1S -2844.631886920 Ry :2S 004: 2S -451.616083147 Ry :2PP004: 2P* -425.830383730 Ry :2P 004: 2P -395.465033592 Ry :3S 004: 3S -95.621001943 Ry :3PP004: 3P* -84.755038564 Ry :3P 004: 3P -78.836557952 Ry :3DD004: 3D* -59.814707306 Ry :3D 004: 3D -58.548550188 Ry :4S 004: 4S -18.327152048 Ry :4PP004: 4P* -14.330363263 Ry :4P 004: 4P -13.072626130 Ry :4DD004: 4D* -6.524285607 Ry :4D 004: 4D -6.306182884 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201053 0.000000 14883.118184 14889.319237 :RTO002: 2 12.228139 0.000000 2355.949801 2368.177940 :RTO003: 3 15.205166 0.000000 304.047025 319.252192 :RTO004: 4 321.399803 0.000000 350518.774927 350840.174730 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7184290 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8676177 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056139 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188303 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434452 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303534 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665026 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058898 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189308 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435001 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008575 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002410 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000856 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000504 :DIS : CHARGE DISTANCE ( 0.0008575 for atom 1 spin 1) 0.0003086 :BIG check (qbig,qrms,qtot) 0.286D-03 0.317D-03 0.309D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73675 DISTAN 0.0003119 :CHARG: CLM CHARGE TOTAL 6.14375 DISTAN 0.0004304 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 284 :INFO : Reduction 1.0388 Expected 0.0818 Next 0.0773 All 1.0570 :INFO : Bounds 0.537D-01 0.200D+00 0.129D+01 0.537D-01 :DIRM : MEMORY 8/8 RESCALE 3.954 RED 1.039 PRED 0.082 NEXT 0.077 :INFO : DMIXM and Projections 0.537D-01 0.773D-01 :DIRP : |BROYD|= 0.175D-04 |PRATT|= 0.249D-03 ANGLE= 136.3 DEGREES :DIRB : |BROYD|= 0.646D-04 |PRATT|= 0.100D-02 ANGLE= 141.2 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303543 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665020 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058912 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189310 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434986 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.543034 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.623 0.000 0.000 49.623 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.757 0.000 0.000 127.757 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.623 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.757 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.623000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.757000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE680:680. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51491E+00 :EFG001: EFG = 1.53317 *10**21 V / m**2 V20 TOT/SRF= 1.32777 -0.07489 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76659 0.00000 0.00000 -0.76659 0.00000 0.00000 0.00000 -0.76659 0.00000 0.00000 -0.76659 0.00000 0.00000 0.00000 1.53317 0.00000 0.00000 1.53317 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33854E+00 :EFG002: EFG = -0.48273 *10**21 V / m**2 V20 TOT/SRF= -0.41806 -0.05043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24137 0.00000 0.00000 0.24137 0.00000 0.00000 0.00000 0.24137 0.00000 0.00000 0.24137 0.00000 0.00000 0.00000 -0.48273 0.00000 0.00000 -0.48273 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66631E+00 :EFG003: EFG = 1.22216 *10**21 V / m**2 V20 TOT/SRF= 1.05842 -0.05374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61108 0.00000 0.00000 -0.61108 0.00000 0.00000 0.00000 -0.61108 0.00000 0.00000 -0.61108 0.00000 0.00000 0.00000 1.22216 0.00000 0.00000 1.22216 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10427E+00 :EFG004: EFG = 1.11236 *10**21 V / m**2 V20 TOT/SRF= 0.96333 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55618 0.00000 0.00000 -0.55618 0.00000 0.00000 0.00000 -0.55618 0.00000 0.00000 -0.55618 0.00000 0.00000 0.00000 1.11236 0.00000 0.00000 1.11236 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.005 0.000 0.000 452.005 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.560 0.000 0.000 920.560 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679230E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679230E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808366E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808366E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748100E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748100E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125843E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125843E-02 :DEN : DENSITY INTEGRALS = -15949.669869 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22517 -0.39698 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61751 0.22517 -0.84268 v5,v5c,v5x -1.21147 -0.39698 -0.81449 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35858 1.00376 -0.64518 v5,v5c,v5x 0.35858 1.00376 -0.64518 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190113 -3.3190113 -3.3139066 -3.3139066 -3.3049231 :EIG00006: -3.3037755 -1.6914506 -1.6740119 -0.7678077 -0.6601821 :EIG00011: -0.5031255 -0.5031255 -0.4784367 -0.4681034 -0.4681034 :EIG00016: -0.3797521 -0.2204254 -0.1126391 0.2689449 0.3084793 :EIG00021: 0.3147575 0.3306908 0.3306908 0.3433736 0.3433736 :EIG00026: 0.3572252 0.4005063 0.4062957 0.4062957 0.4522522 :EIG00031: 0.4522522 0.5170417 0.5499524 0.5809265 0.5849363 :EIG00036: 0.5849363 0.6047003 0.7367811 0.7877001 0.8005851 :EIG00041: 0.8005851 0.8124844 0.8748418 0.8801749 0.8893491 :EIG00046: 0.8893491 0.8988601 0.8988601 0.9006805 0.9023203 :EIG00051: 0.9106872 0.9106872 0.9147385 0.9194881 0.9240464 :EIG00056: 0.9240464 0.9551210 0.9734567 1.0001288 1.0323928 :EIG00061: 1.0558158 1.0891733 1.1239421 1.1239421 1.1248400 :EIG00066: 1.1299738 1.1299738 1.2249331 1.2981284 1.2981284 :EIG00071: 1.3102080 1.3895486 1.4508522 1.4508522 1.4800825 :EIG00076: 1.5033609 1.5182710 1.5731212 1.6778936 1.6778936 :EIG00081: 1.7018453 1.7509733 1.7509733 1.9063393 1.9477022 :EIG00086: 1.9477022 1.9626484 1.9909726 1.9909726 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383766 0.448593 2.00000000 :BAN00029: 29 0.400530 0.452702 2.00000000 :BAN00030: 30 0.424958 0.462697 2.00000000 :BAN00031: 31 0.452252 0.477689 2.00000000 :BAN00032: 32 0.464382 0.522951 2.00000000 :BAN00033: 33 0.491507 0.549952 2.00000000 :BAN00034: 34 0.492828 0.585381 1.99864484 :BAN00035: 35 0.520973 0.585381 1.99745600 :BAN00036: 36 0.530324 0.599325 1.77711958 :BAN00037: 37 0.550498 0.707985 0.12115170 :BAN00038: 38 0.551987 0.738329 0.10562788 :BAN00039: 39 0.627428 0.788697 0.00000000 :BAN00040: 40 0.627854 0.800585 0.00000000 :BAN00041: 41 0.791591 0.876902 0.00000000 :BAN00042: 42 0.812484 0.878083 0.00000000 :BAN00043: 43 0.856684 0.884078 0.00000000 Energy to separate low and high energystates: 0.16483 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08369 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869143 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1104 0.0247 2.0966 4.2800 0.0000 1.2486 1.2966 1.0893 2.4758 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3173 0.4103 6.0199 0.5061 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.767310 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906542 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6879 0.0984 0.0102 0.5636 1.1243 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3342 0.0014 -1.4305 0.0004 -1.9303 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4132 1.6700 0.4120 0.0970 0.4998 0.0098 0.5064 :VZZ002: EFG INSIDE SPHERE 2 = -0.381054 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418831 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3698 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.299494 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446252 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2882 0.3484 0.3604 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.121374 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.391901248 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1845897249 = 26.1143617024 sum_i Sigma_oo(i)*n(i)/2= 81.5459444033 *n/2= 81.4888115989 :EORB -0.632709000936 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212740508 Ry :2S 001: 2S -59.140450599 Ry :2PP001: 2P* -50.842380872 Ry :2P 001: 2P -49.924981067 Ry :3S 001: 3S -5.805876062 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.383 0.000 0.000 -402.383 :1S 002: 1S -152.080431602 Ry :2S 002: 2S -11.709624545 Ry :2PP002: 2P* -8.114996046 Ry :2P 002: 2P -8.047680792 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507718767 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.791 0.000 0.000 -792.791 :1S 004: 1S -2844.631890232 Ry :2S 004: 2S -451.616086363 Ry :2PP004: 2P* -425.830386967 Ry :2P 004: 2P -395.465036821 Ry :3S 004: 3S -95.621004962 Ry :3PP004: 3P* -84.755041594 Ry :3P 004: 3P -78.836560969 Ry :3DD004: 3D* -59.814710354 Ry :3D 004: 3D -58.548553231 Ry :4S 004: 4S -18.327154628 Ry :4PP004: 4P* -14.330365819 Ry :4P 004: 4P -13.072628653 Ry :4DD004: 4D* -6.524288060 Ry :4D 004: 4D -6.306185326 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201051 0.000000 14883.118184 14889.319234 :RTO002: 2 12.228130 0.000000 2355.949793 2368.177922 :RTO003: 3 15.205165 0.000000 304.047025 319.252190 :RTO004: 4 321.399859 0.000000 350518.774980 350840.174839 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7184299 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8676170 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056110 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188306 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434480 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303543 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665020 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058912 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189310 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434986 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008583 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002447 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000860 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000486 :DIS : CHARGE DISTANCE ( 0.0008583 for atom 1 spin 1) 0.0003094 :BIG check (qbig,qrms,qtot) 0.286D-03 0.317D-03 0.309D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73675 DISTAN 0.0003130 :CHARG: CLM CHARGE TOTAL 6.14375 DISTAN 0.0004316 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 285 :INFO : Reduction 1.0031 Expected 0.0773 Next 0.0750 All 1.0030 :INFO : Bounds 0.535D-01 0.200D+00 0.133D+01 0.535D-01 :DIRM : MEMORY 8/8 RESCALE 3.906 RED 1.003 PRED 0.077 NEXT 0.075 :INFO : DMIXM and Projections 0.535D-01 0.750D-01 :DIRP : |BROYD|= 0.727D-04 |PRATT|= 0.246D-03 ANGLE= 51.3 DEGREES :DIRB : |BROYD|= 0.255D-03 |PRATT|= 0.999D-03 ANGLE= 33.6 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303505 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665055 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058853 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189299 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435041 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.543034 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.622 0.000 0.000 49.622 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.769 0.000 0.000 127.769 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.622 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.769 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.622000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.769000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE681:681. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51491E+00 :EFG001: EFG = 1.53375 *10**21 V / m**2 V20 TOT/SRF= 1.32826 -0.07489 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76687 0.00000 0.00000 -0.76687 0.00000 0.00000 0.00000 -0.76687 0.00000 0.00000 -0.76687 0.00000 0.00000 0.00000 1.53375 0.00000 0.00000 1.53375 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33854E+00 :EFG002: EFG = -0.48225 *10**21 V / m**2 V20 TOT/SRF= -0.41764 -0.05043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24112 0.00000 0.00000 0.24112 0.00000 0.00000 0.00000 0.24112 0.00000 0.00000 0.24112 0.00000 0.00000 0.00000 -0.48225 0.00000 0.00000 -0.48225 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66632E+00 :EFG003: EFG = 1.22215 *10**21 V / m**2 V20 TOT/SRF= 1.05842 -0.05373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61108 0.00000 0.00000 -0.61108 0.00000 0.00000 0.00000 -0.61108 0.00000 0.00000 -0.61108 0.00000 0.00000 0.00000 1.22215 0.00000 0.00000 1.22215 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10427E+00 :EFG004: EFG = 1.11291 *10**21 V / m**2 V20 TOT/SRF= 0.96381 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55645 0.00000 0.00000 -0.55645 0.00000 0.00000 0.00000 -0.55645 0.00000 0.00000 -0.55645 0.00000 0.00000 0.00000 1.11291 0.00000 0.00000 1.11291 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.010 0.000 0.000 452.010 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.251 0.000 0.000 920.251 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679443E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679443E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808530E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808530E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748109E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748109E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125824E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125824E-02 :DEN : DENSITY INTEGRALS = -15949.670677 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22518 -0.39698 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61750 0.22518 -0.84268 v5,v5c,v5x -1.21147 -0.39698 -0.81449 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35858 1.00376 -0.64519 v5,v5c,v5x 0.35858 1.00376 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190119 -3.3190119 -3.3139072 -3.3139072 -3.3049256 :EIG00006: -3.3037780 -1.6914445 -1.6740059 -0.7678033 -0.6601776 :EIG00011: -0.5031200 -0.5031200 -0.4784318 -0.4680979 -0.4680979 :EIG00016: -0.3797481 -0.2204290 -0.1126438 0.2689456 0.3084759 :EIG00021: 0.3147616 0.3306944 0.3306944 0.3433706 0.3433706 :EIG00026: 0.3572256 0.4005048 0.4062926 0.4062926 0.4522564 :EIG00031: 0.4522564 0.5170388 0.5499512 0.5809239 0.5849340 :EIG00036: 0.5849340 0.6046996 0.7367805 0.7877011 0.8005825 :EIG00041: 0.8005825 0.8124872 0.8748402 0.8801829 0.8893566 :EIG00046: 0.8893566 0.8988666 0.8988666 0.9006874 0.9023255 :EIG00051: 0.9106944 0.9106944 0.9147385 0.9194949 0.9240542 :EIG00056: 0.9240542 0.9551248 0.9734622 1.0001322 1.0323962 :EIG00061: 1.0558204 1.0891741 1.1239422 1.1239422 1.1248406 :EIG00066: 1.1299759 1.1299759 1.2249338 1.2981290 1.2981290 :EIG00071: 1.3102095 1.3895482 1.4508520 1.4508520 1.4800798 :EIG00076: 1.5033577 1.5182684 1.5731230 1.6778934 1.6778934 :EIG00081: 1.7018434 1.7509748 1.7509748 1.9063390 1.9477020 :EIG00086: 1.9477020 1.9626484 1.9909721 1.9909721 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383769 0.448591 2.00000000 :BAN00029: 29 0.400528 0.452706 2.00000000 :BAN00030: 30 0.424960 0.462695 2.00000000 :BAN00031: 31 0.452256 0.477688 2.00000000 :BAN00032: 32 0.464380 0.522948 2.00000000 :BAN00033: 33 0.491505 0.549951 2.00000000 :BAN00034: 34 0.492826 0.585378 1.99864452 :BAN00035: 35 0.520972 0.585378 1.99745538 :BAN00036: 36 0.530322 0.599323 1.77712638 :BAN00037: 37 0.550497 0.707984 0.12114856 :BAN00038: 38 0.551985 0.738328 0.10562516 :BAN00039: 39 0.627427 0.788695 0.00000000 :BAN00040: 40 0.627853 0.800582 0.00000000 :BAN00041: 41 0.791589 0.876909 0.00000000 :BAN00042: 42 0.812487 0.878089 0.00000000 :BAN00043: 43 0.856688 0.884084 0.00000000 Energy to separate low and high energystates: 0.16483 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08369 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65451 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869140 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1104 0.0247 2.0966 4.2800 0.0000 1.2486 1.2966 1.0893 2.4758 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3173 0.4103 6.0199 0.5061 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.766903 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906555 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6879 0.0984 0.0102 0.5636 1.1243 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3342 0.0014 -1.4305 0.0004 -1.9303 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4132 1.6700 0.4120 0.0970 0.4998 0.0098 0.5064 :VZZ002: EFG INSIDE SPHERE 2 = -0.381030 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418830 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3698 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.299533 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446240 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2882 0.3484 0.3604 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.121293 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.391841552 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1845897249 = 26.1143617024 sum_i Sigma_oo(i)*n(i)/2= 81.5459444033 *n/2= 81.4888115989 :EORB -0.632709000936 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212742408 Ry :2S 001: 2S -59.140451476 Ry :2PP001: 2P* -50.842381877 Ry :2P 001: 2P -49.924982060 Ry :3S 001: 3S -5.805877170 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.387 0.000 0.000 -402.387 :1S 002: 1S -152.080442549 Ry :2S 002: 2S -11.709633838 Ry :2PP002: 2P* -8.115005467 Ry :2P 002: 2P -8.047690205 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507716544 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.526 0.000 0.000 -792.526 :1S 004: 1S -2844.631878261 Ry :2S 004: 2S -451.616074672 Ry :2PP004: 2P* -425.830375217 Ry :2P 004: 2P -395.465025092 Ry :3S 004: 3S -95.620993907 Ry :3PP004: 3P* -84.755030504 Ry :3P 004: 3P -78.836549924 Ry :3DD004: 3D* -59.814699203 Ry :3D 004: 3D -58.548542095 Ry :4S 004: 4S -18.327145161 Ry :4PP004: 4P* -14.330356441 Ry :4P 004: 4P -13.072619394 Ry :4DD004: 4D* -6.524279059 Ry :4D 004: 4D -6.306176366 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201065 0.000000 14883.118172 14889.319237 :RTO002: 2 12.228166 0.000000 2355.949821 2368.177987 :RTO003: 3 15.205171 0.000000 304.047027 319.252198 :RTO004: 4 321.399649 0.000000 350518.774873 350840.174522 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7184348 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8676145 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056242 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188297 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434359 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303505 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665055 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058853 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189299 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435041 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008503 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002282 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000842 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000572 :DIS : CHARGE DISTANCE ( 0.0008503 for atom 1 spin 1) 0.0003050 :BIG check (qbig,qrms,qtot) 0.283D-03 0.313D-03 0.305D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73679 DISTAN 0.0003092 :CHARG: CLM CHARGE TOTAL 6.14375 DISTAN 0.0004256 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 286 :INFO : Reduction 0.9870 Expected 0.0750 Next 0.0749 All 0.9861 :INFO : Bounds 0.543D-01 0.200D+00 0.133D+01 0.543D-01 :DIRM : MEMORY 8/8 RESCALE 3.858 RED 0.987 PRED 0.075 NEXT 0.075 :INFO : DMIXM and Projections 0.543D-01 0.749D-01 :DIRP : |BROYD|= 0.119D-03 |PRATT|= 0.243D-03 ANGLE= 88.1 DEGREES :DIRB : |BROYD|= 0.213D-03 |PRATT|= 0.998D-03 ANGLE= 49.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303481 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665107 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058831 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189289 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435033 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.543031 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.623 0.000 0.000 49.623 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.725 0.000 0.000 127.725 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.623 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.725 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.623000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.725000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE682:682. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51491E+00 :EFG001: EFG = 1.53382 *10**21 V / m**2 V20 TOT/SRF= 1.32832 -0.07488 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76691 0.00000 0.00000 -0.76691 0.00000 0.00000 0.00000 -0.76691 0.00000 0.00000 -0.76691 0.00000 0.00000 0.00000 1.53382 0.00000 0.00000 1.53382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33854E+00 :EFG002: EFG = -0.48202 *10**21 V / m**2 V20 TOT/SRF= -0.41744 -0.05043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24101 0.00000 0.00000 0.24101 0.00000 0.00000 0.00000 0.24101 0.00000 0.00000 0.24101 0.00000 0.00000 0.00000 -0.48202 0.00000 0.00000 -0.48202 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66632E+00 :EFG003: EFG = 1.22192 *10**21 V / m**2 V20 TOT/SRF= 1.05822 -0.05373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61096 0.00000 0.00000 -0.61096 0.00000 0.00000 0.00000 -0.61096 0.00000 0.00000 -0.61096 0.00000 0.00000 0.00000 1.22192 0.00000 0.00000 1.22192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10427E+00 :EFG004: EFG = 1.11382 *10**21 V / m**2 V20 TOT/SRF= 0.96460 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55691 0.00000 0.00000 -0.55691 0.00000 0.00000 0.00000 -0.55691 0.00000 0.00000 -0.55691 0.00000 0.00000 0.00000 1.11382 0.00000 0.00000 1.11382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.056 0.000 0.000 452.056 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.152 0.000 0.000 920.152 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679804E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679804E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808679E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808679E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748134E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748134E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125823E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125823E-02 :DEN : DENSITY INTEGRALS = -15949.670896 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22517 -0.39698 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61750 0.22517 -0.84268 v5,v5c,v5x -1.21147 -0.39698 -0.81449 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35858 1.00377 -0.64519 v5,v5c,v5x 0.35858 1.00377 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190051 -3.3190051 -3.3139003 -3.3139003 -3.3049248 :EIG00006: -3.3037773 -1.6914447 -1.6740060 -0.7678040 -0.6601785 :EIG00011: -0.5031203 -0.5031203 -0.4784317 -0.4680981 -0.4680981 :EIG00016: -0.3797481 -0.2204271 -0.1126424 0.2689468 0.3084773 :EIG00021: 0.3147610 0.3306939 0.3306939 0.3433728 0.3433728 :EIG00026: 0.3572275 0.4005116 0.4062947 0.4062947 0.4522557 :EIG00031: 0.4522557 0.5170402 0.5499581 0.5809251 0.5849370 :EIG00036: 0.5849370 0.6047071 0.7367813 0.7877014 0.8005841 :EIG00041: 0.8005841 0.8124870 0.8748445 0.8801826 0.8893564 :EIG00046: 0.8893564 0.8988665 0.8988665 0.9006872 0.9023255 :EIG00051: 0.9106943 0.9106943 0.9147394 0.9194947 0.9240541 :EIG00056: 0.9240541 0.9551245 0.9734625 1.0001322 1.0323962 :EIG00061: 1.0558201 1.0891750 1.1239432 1.1239432 1.1248406 :EIG00066: 1.1299763 1.1299763 1.2249342 1.2981295 1.2981295 :EIG00071: 1.3102096 1.3895491 1.4508529 1.4508529 1.4800825 :EIG00076: 1.5033591 1.5182694 1.5731236 1.6778951 1.6778951 :EIG00081: 1.7018452 1.7509752 1.7509752 1.9063397 1.9477024 :EIG00086: 1.9477024 1.9626494 1.9909731 1.9909731 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383769 0.448594 2.00000000 :BAN00029: 29 0.400535 0.452705 2.00000000 :BAN00030: 30 0.424960 0.462698 2.00000000 :BAN00031: 31 0.452256 0.477693 2.00000000 :BAN00032: 32 0.464383 0.522949 2.00000000 :BAN00033: 33 0.491507 0.549958 2.00000000 :BAN00034: 34 0.492830 0.585381 1.99864296 :BAN00035: 35 0.520976 0.585381 1.99745189 :BAN00036: 36 0.530325 0.599324 1.77715637 :BAN00037: 37 0.550500 0.707985 0.12114358 :BAN00038: 38 0.551989 0.738329 0.10562070 :BAN00039: 39 0.627432 0.788696 0.00000000 :BAN00040: 40 0.627858 0.800584 0.00000000 :BAN00041: 41 0.791591 0.876909 0.00000000 :BAN00042: 42 0.812487 0.878089 0.00000000 :BAN00043: 43 0.856688 0.884084 0.00000000 Energy to separate low and high energystates: 0.16483 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08369 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869116 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1103 0.0247 2.0966 4.2800 0.0000 1.2486 1.2966 1.0893 2.4758 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3173 0.4103 6.0198 0.5061 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.765279 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906563 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6879 0.0984 0.0102 0.5636 1.1243 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3343 0.0014 -1.4305 0.0004 -1.9303 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4132 1.6700 0.4120 0.0970 0.4998 0.0098 0.5064 :VZZ002: EFG INSIDE SPHERE 2 = -0.381243 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418833 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3698 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.299530 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446243 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2882 0.3484 0.3604 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.121202 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.391719256 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1845897249 = 26.1143617024 sum_i Sigma_oo(i)*n(i)/2= 81.5459444033 *n/2= 81.4888115989 :EORB -0.632709000936 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212735434 Ry :2S 001: 2S -59.140445751 Ry :2PP001: 2P* -50.842375997 Ry :2P 001: 2P -49.924976195 Ry :3S 001: 3S -5.805872335 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.451 0.000 0.000 -402.451 :1S 002: 1S -152.080441738 Ry :2S 002: 2S -11.709633593 Ry :2PP002: 2P* -8.115005177 Ry :2P 002: 2P -8.047689916 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507717916 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.435 0.000 0.000 -792.435 :1S 004: 1S -2844.631879526 Ry :2S 004: 2S -451.616075553 Ry :2PP004: 2P* -425.830376171 Ry :2P 004: 2P -395.465026020 Ry :3S 004: 3S -95.620994330 Ry :3PP004: 3P* -84.755030948 Ry :3P 004: 3P -78.836550350 Ry :3DD004: 3D* -59.814699676 Ry :3D 004: 3D -58.548542561 Ry :4S 004: 4S -18.327145427 Ry :4PP004: 4P* -14.330356708 Ry :4P 004: 4P -13.072619660 Ry :4DD004: 4D* -6.524279320 Ry :4D 004: 4D -6.306176625 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201053 0.000000 14883.118158 14889.319210 :RTO002: 2 12.228175 0.000000 2355.949806 2368.177981 :RTO003: 3 15.205174 0.000000 304.047027 319.252202 :RTO004: 4 321.399674 0.000000 350518.775270 350840.174943 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7184554 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8675897 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056319 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188329 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434394 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303481 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665107 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058831 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189289 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435033 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008297 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002194 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000807 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000542 :DIS : CHARGE DISTANCE ( 0.0008297 for atom 1 spin 1) 0.0002960 :BIG check (qbig,qrms,qtot) 0.277D-03 0.305D-03 0.296D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73687 DISTAN 0.0003073 :CHARG: CLM CHARGE TOTAL 6.14375 DISTAN 0.0004190 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 287 :INFO : Reduction 0.9893 Expected 0.0749 Next 0.0715 All 0.9851 :INFO : Bounds 0.551D-01 0.200D+00 0.140D+01 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 3.810 RED 0.989 PRED 0.075 NEXT 0.071 :INFO : DMIXM and Projections 0.551D-01 0.715D-01 :DIRP : |BROYD|= 0.108D-03 |PRATT|= 0.242D-03 ANGLE= 90.4 DEGREES :DIRB : |BROYD|= 0.222D-03 |PRATT|= 0.998D-03 ANGLE= 53.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303471 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665145 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058796 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189278 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435046 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.543030 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.605 0.000 0.000 49.605 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.717 0.000 0.000 127.717 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.605 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.717 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.605000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.717000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE683:683. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51491E+00 :EFG001: EFG = 1.53380 *10**21 V / m**2 V20 TOT/SRF= 1.32831 -0.07487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76690 0.00000 0.00000 -0.76690 0.00000 0.00000 0.00000 -0.76690 0.00000 0.00000 -0.76690 0.00000 0.00000 0.00000 1.53380 0.00000 0.00000 1.53380 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33854E+00 :EFG002: EFG = -0.48197 *10**21 V / m**2 V20 TOT/SRF= -0.41740 -0.05043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24099 0.00000 0.00000 0.24099 0.00000 0.00000 0.00000 0.24099 0.00000 0.00000 0.24099 0.00000 0.00000 0.00000 -0.48197 0.00000 0.00000 -0.48197 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66632E+00 :EFG003: EFG = 1.22166 *10**21 V / m**2 V20 TOT/SRF= 1.05799 -0.05373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61083 0.00000 0.00000 -0.61083 0.00000 0.00000 0.00000 -0.61083 0.00000 0.00000 -0.61083 0.00000 0.00000 0.00000 1.22166 0.00000 0.00000 1.22166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10428E+00 :EFG004: EFG = 1.11468 *10**21 V / m**2 V20 TOT/SRF= 0.96534 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55734 0.00000 0.00000 -0.55734 0.00000 0.00000 0.00000 -0.55734 0.00000 0.00000 -0.55734 0.00000 0.00000 0.00000 1.11468 0.00000 0.00000 1.11468 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.121 0.000 0.000 452.121 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.960 0.000 0.000 919.960 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680117E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680117E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808742E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808742E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748152E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748152E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125817E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125817E-02 :DEN : DENSITY INTEGRALS = -15949.671317 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22518 -0.39698 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61750 0.22518 -0.84268 v5,v5c,v5x -1.21147 -0.39698 -0.81449 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35858 1.00377 -0.64519 v5,v5c,v5x 0.35858 1.00377 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190027 -3.3190027 -3.3138980 -3.3138980 -3.3049281 :EIG00006: -3.3037806 -1.6914418 -1.6740032 -0.7678018 -0.6601764 :EIG00011: -0.5031176 -0.5031176 -0.4784291 -0.4680955 -0.4680955 :EIG00016: -0.3797459 -0.2204280 -0.1126439 0.2689480 0.3084763 :EIG00021: 0.3147631 0.3306956 0.3306956 0.3433718 0.3433718 :EIG00026: 0.3572287 0.4005141 0.4062939 0.4062939 0.4522576 :EIG00031: 0.4522576 0.5170381 0.5499605 0.5809237 0.5849363 :EIG00036: 0.5849363 0.6047102 0.7367819 0.7877017 0.8005831 :EIG00041: 0.8005831 0.8124882 0.8748456 0.8801862 0.8893598 :EIG00046: 0.8893598 0.8988695 0.8988695 0.9006903 0.9023281 :EIG00051: 0.9106976 0.9106976 0.9147398 0.9194978 0.9240575 :EIG00056: 0.9240575 0.9551264 0.9734650 1.0001341 1.0323977 :EIG00061: 1.0558223 1.0891756 1.1239440 1.1239440 1.1248413 :EIG00066: 1.1299776 1.1299776 1.2249350 1.2981303 1.2981303 :EIG00071: 1.3102103 1.3895495 1.4508535 1.4508535 1.4800826 :EIG00076: 1.5033584 1.5182691 1.5731253 1.6778959 1.6778959 :EIG00081: 1.7018450 1.7509764 1.7509764 1.9063401 1.9477027 :EIG00086: 1.9477027 1.9626500 1.9909734 1.9909734 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383771 0.448594 2.00000000 :BAN00029: 29 0.400538 0.452707 2.00000000 :BAN00030: 30 0.424962 0.462697 2.00000000 :BAN00031: 31 0.452258 0.477694 2.00000000 :BAN00032: 32 0.464382 0.522947 2.00000000 :BAN00033: 33 0.491506 0.549961 2.00000000 :BAN00034: 34 0.492830 0.585381 1.99864198 :BAN00035: 35 0.520976 0.585381 1.99744996 :BAN00036: 36 0.530324 0.599323 1.77715863 :BAN00037: 37 0.550501 0.707985 0.12113606 :BAN00038: 38 0.551990 0.738330 0.10561337 :BAN00039: 39 0.627433 0.788696 0.00000000 :BAN00040: 40 0.627859 0.800583 0.00000000 :BAN00041: 41 0.791590 0.876912 0.00000000 :BAN00042: 42 0.812488 0.878092 0.00000000 :BAN00043: 43 0.856690 0.884087 0.00000000 Energy to separate low and high energystates: 0.16483 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08369 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869113 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1103 0.0247 2.0966 4.2800 0.0000 1.2486 1.2966 1.0893 2.4758 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3173 0.4103 6.0198 0.5061 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.763730 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906570 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6879 0.0984 0.0102 0.5636 1.1243 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3343 0.0014 -1.4305 0.0004 -1.9303 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4132 1.6700 0.4120 0.0970 0.4998 0.0098 0.5064 :VZZ002: EFG INSIDE SPHERE 2 = -0.381304 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418833 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3698 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.299558 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446239 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2882 0.3484 0.3604 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.121130 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.391651815 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1845897249 = 26.1143617024 sum_i Sigma_oo(i)*n(i)/2= 81.5459444033 *n/2= 81.4888115989 :EORB -0.632709000936 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212732930 Ry :2S 001: 2S -59.140444300 Ry :2PP001: 2P* -50.842374414 Ry :2P 001: 2P -49.924974623 Ry :3S 001: 3S -5.805871828 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.525 0.000 0.000 -402.525 :1S 002: 1S -152.080445586 Ry :2S 002: 2S -11.709637246 Ry :2PP002: 2P* -8.115008846 Ry :2P 002: 2P -8.047693584 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507717200 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.264 0.000 0.000 -792.264 :1S 004: 1S -2844.631875234 Ry :2S 004: 2S -451.616071119 Ry :2PP004: 2P* -425.830371761 Ry :2P 004: 2P -395.465021602 Ry :3S 004: 3S -95.620989875 Ry :3PP004: 3P* -84.755026491 Ry :3P 004: 3P -78.836545900 Ry :3DD004: 3D* -59.814695210 Ry :3D 004: 3D -58.548538096 Ry :4S 004: 4S -18.327141463 Ry :4PP004: 4P* -14.330352776 Ry :4P 004: 4P -13.072615768 Ry :4DD004: 4D* -6.524275511 Ry :4D 004: 4D -6.306172830 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201056 0.000000 14883.118144 14889.319200 :RTO002: 2 12.228195 0.000000 2355.949799 2368.177994 :RTO003: 3 15.205179 0.000000 304.047029 319.252207 :RTO004: 4 321.399606 0.000000 350518.775539 350840.175145 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7184553 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8675869 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056393 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188331 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434347 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303471 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665145 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058796 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189278 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435046 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008259 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002099 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000788 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000576 :DIS : CHARGE DISTANCE ( 0.0008259 for atom 1 spin 1) 0.0002931 :BIG check (qbig,qrms,qtot) 0.275D-03 0.303D-03 0.293D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73695 DISTAN 0.0003064 :CHARG: CLM CHARGE TOTAL 6.14375 DISTAN 0.0004147 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 288 :INFO : Reduction 0.9934 Expected 0.0715 Next 0.0597 All 0.9902 :INFO : Bounds 0.556D-01 0.200D+00 0.168D+01 0.556D-01 :DIRM : MEMORY 8/8 RESCALE 3.762 RED 0.993 PRED 0.071 NEXT 0.060 :INFO : DMIXM and Projections 0.556D-01 0.597D-01 :DIRP : |BROYD|= 0.292D-03 |PRATT|= 0.241D-03 ANGLE= 39.6 DEGREES :DIRB : |BROYD|= 0.128D-02 |PRATT|= 0.997D-03 ANGLE= 32.9 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303109 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665284 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058848 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189233 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435080 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.543031 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.596 0.000 0.000 49.596 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.696 0.000 0.000 127.696 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.596 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.696 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.596000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.696000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE684:684. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51494E+00 :EFG001: EFG = 1.53586 *10**21 V / m**2 V20 TOT/SRF= 1.33010 -0.07480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76793 0.00000 0.00000 -0.76793 0.00000 0.00000 0.00000 -0.76793 0.00000 0.00000 -0.76793 0.00000 0.00000 0.00000 1.53586 0.00000 0.00000 1.53586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33855E+00 :EFG002: EFG = -0.48085 *10**21 V / m**2 V20 TOT/SRF= -0.41643 -0.05041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24043 0.00000 0.00000 0.24043 0.00000 0.00000 0.00000 0.24043 0.00000 0.00000 0.24043 0.00000 0.00000 0.00000 -0.48085 0.00000 0.00000 -0.48085 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66631E+00 :EFG003: EFG = 1.22132 *10**21 V / m**2 V20 TOT/SRF= 1.05770 -0.05373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61066 0.00000 0.00000 -0.61066 0.00000 0.00000 0.00000 -0.61066 0.00000 0.00000 -0.61066 0.00000 0.00000 0.00000 1.22132 0.00000 0.00000 1.22132 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10427E+00 :EFG004: EFG = 1.11755 *10**21 V / m**2 V20 TOT/SRF= 0.96783 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55878 0.00000 0.00000 -0.55878 0.00000 0.00000 0.00000 -0.55878 0.00000 0.00000 -0.55878 0.00000 0.00000 0.00000 1.11755 0.00000 0.00000 1.11755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 451.786 0.000 0.000 451.786 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.761 0.000 0.000 919.761 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680939E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680939E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808856E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808856E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748208E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748208E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125750E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125750E-02 :DEN : DENSITY INTEGRALS = -15949.671474 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22516 -0.39694 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61752 0.22516 -0.84268 v5,v5c,v5x -1.21144 -0.39694 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35859 1.00377 -0.64519 v5,v5c,v5x 0.35859 1.00377 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189782 -3.3189782 -3.3138735 -3.3138735 -3.3049155 :EIG00006: -3.3037680 -1.6914496 -1.6740107 -0.7678157 -0.6601931 :EIG00011: -0.5031267 -0.5031267 -0.4784356 -0.4681042 -0.4681042 :EIG00016: -0.3797523 -0.2204107 -0.1126292 0.2689480 0.3084853 :EIG00021: 0.3147479 0.3306841 0.3306841 0.3433878 0.3433878 :EIG00026: 0.3572325 0.4005435 0.4063102 0.4063102 0.4522438 :EIG00031: 0.4522438 0.5170493 0.5499866 0.5809299 0.5849546 :EIG00036: 0.5849546 0.6047383 0.7367814 0.7877008 0.8005933 :EIG00041: 0.8005933 0.8124831 0.8748648 0.8801786 0.8893529 :EIG00046: 0.8893529 0.8988638 0.8988638 0.9006839 0.9023235 :EIG00051: 0.9106921 0.9106921 0.9147443 0.9194911 0.9240512 :EIG00056: 0.9240512 0.9551170 0.9734638 1.0001275 1.0323948 :EIG00061: 1.0558132 1.0891788 1.1239468 1.1239468 1.1248349 :EIG00066: 1.1299773 1.1299773 1.2249345 1.2981292 1.2981292 :EIG00071: 1.3102068 1.3895526 1.4508570 1.4508570 1.4800982 :EIG00076: 1.5033704 1.5182733 1.5731211 1.6779021 1.6779021 :EIG00081: 1.7018591 1.7509727 1.7509727 1.9063407 1.9477025 :EIG00086: 1.9477025 1.9626529 1.9909783 1.9909783 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383766 0.448608 2.00000000 :BAN00029: 29 0.400567 0.452699 2.00000000 :BAN00030: 30 0.424953 0.462713 2.00000000 :BAN00031: 31 0.452244 0.477718 2.00000000 :BAN00032: 32 0.464399 0.522959 2.00000000 :BAN00033: 33 0.491516 0.549987 2.00000000 :BAN00034: 34 0.492849 0.585399 1.99862834 :BAN00035: 35 0.520997 0.585399 1.99741836 :BAN00036: 36 0.530339 0.599327 1.77723887 :BAN00037: 37 0.550517 0.707993 0.12111571 :BAN00038: 38 0.552005 0.738332 0.10559871 :BAN00039: 39 0.627456 0.788702 0.00000000 :BAN00040: 40 0.627882 0.800593 0.00000000 :BAN00041: 41 0.791599 0.876905 0.00000000 :BAN00042: 42 0.812483 0.878087 0.00000000 :BAN00043: 43 0.856686 0.884082 0.00000000 Energy to separate low and high energystates: 0.16485 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08370 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65453 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869008 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1102 0.0247 2.0966 4.2800 0.0000 1.2487 1.2965 1.0893 2.4758 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3173 0.4103 6.0198 0.5061 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.761583 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906578 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6879 0.0984 0.0102 0.5636 1.1243 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3343 0.0014 -1.4305 0.0004 -1.9303 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6701 0.4120 0.0970 0.4999 0.0098 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.381852 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418862 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3697 0.0041 0.3572 :VZZ003: EFG INSIDE SPHERE 3 = 1.299524 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446250 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2882 0.3485 0.3604 0.3463 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.120484 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.391289303 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1845897249 = 26.1143617024 sum_i Sigma_oo(i)*n(i)/2= 81.5459444033 *n/2= 81.4888115989 :EORB -0.632709000936 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212742928 Ry :2S 001: 2S -59.140442924 Ry :2PP001: 2P* -50.842374779 Ry :2P 001: 2P -49.924974829 Ry :3S 001: 3S -5.805851785 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.288 0.000 0.000 -402.288 :1S 002: 1S -152.080431077 Ry :2S 002: 2S -11.709623393 Ry :2PP002: 2P* -8.114994906 Ry :2P 002: 2P -8.047679645 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507739140 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.080 0.000 0.000 -792.080 :1S 004: 1S -2844.631880176 Ry :2S 004: 2S -451.616075672 Ry :2PP004: 2P* -425.830376397 Ry :2P 004: 2P -395.465026209 Ry :3S 004: 3S -95.620993953 Ry :3PP004: 3P* -84.755030587 Ry :3P 004: 3P -78.836549990 Ry :3DD004: 3D* -59.814699336 Ry :3D 004: 3D -58.548542217 Ry :4S 004: 4S -18.327146287 Ry :4PP004: 4P* -14.330357679 Ry :4P 004: 4P -13.072620763 Ry :4DD004: 4D* -6.524280722 Ry :4D 004: 4D -6.306178074 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200987 0.000000 14883.118495 14889.319482 :RTO002: 2 12.228152 0.000000 2355.949854 2368.178005 :RTO003: 3 15.205209 0.000000 304.047033 319.252242 :RTO004: 4 321.399552 0.000000 350518.775805 350840.175357 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7185668 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8674825 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056477 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188615 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434464 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303109 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665284 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058848 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189233 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435080 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007426 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002074 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000498 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000501 :DIS : CHARGE DISTANCE ( 0.0007426 for atom 1 spin 1) 0.0002625 :BIG check (qbig,qrms,qtot) 0.248D-03 0.274D-03 0.262D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73706 DISTAN 0.0002843 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0003789 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 289 :INFO : Reduction 0.9208 Expected 0.0597 Next 0.0599 All 0.9144 :INFO : Bounds 0.608D-01 0.200D+00 0.167D+01 0.608D-01 :DIRM : MEMORY 8/8 RESCALE 3.714 RED 0.921 PRED 0.060 NEXT 0.060 :INFO : DMIXM and Projections 0.608D-01 0.599D-01 :DIRP : |BROYD|= 0.184D-03 |PRATT|= 0.241D-03 ANGLE= 29.7 DEGREES :DIRB : |BROYD|= 0.837D-03 |PRATT|= 0.996D-03 ANGLE= 31.8 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7302892 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665353 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058858 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189224 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435120 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.543014 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.498 0.000 0.000 49.498 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.681 0.000 0.000 127.681 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.498 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.681 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.498000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.681000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE685:685. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51495E+00 :EFG001: EFG = 1.53803 *10**21 V / m**2 V20 TOT/SRF= 1.33197 -0.07476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76901 0.00000 0.00000 -0.76901 0.00000 0.00000 0.00000 -0.76901 0.00000 0.00000 -0.76901 0.00000 0.00000 0.00000 1.53803 0.00000 0.00000 1.53803 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33856E+00 :EFG002: EFG = -0.48022 *10**21 V / m**2 V20 TOT/SRF= -0.41589 -0.05040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24011 0.00000 0.00000 0.24011 0.00000 0.00000 0.00000 0.24011 0.00000 0.00000 0.24011 0.00000 0.00000 0.00000 -0.48022 0.00000 0.00000 -0.48022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66630E+00 :EFG003: EFG = 1.22118 *10**21 V / m**2 V20 TOT/SRF= 1.05757 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61059 0.00000 0.00000 -0.61059 0.00000 0.00000 0.00000 -0.61059 0.00000 0.00000 -0.61059 0.00000 0.00000 0.00000 1.22118 0.00000 0.00000 1.22118 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10426E+00 :EFG004: EFG = 1.11908 *10**21 V / m**2 V20 TOT/SRF= 0.96915 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55954 0.00000 0.00000 -0.55954 0.00000 0.00000 0.00000 -0.55954 0.00000 0.00000 -0.55954 0.00000 0.00000 0.00000 1.11908 0.00000 0.00000 1.11908 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 451.569 0.000 0.000 451.569 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.557 0.000 0.000 919.557 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681334E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681334E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808860E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808860E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748231E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748231E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125701E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125701E-02 :DEN : DENSITY INTEGRALS = -15949.671733 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22516 -0.39692 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61752 0.22516 -0.84268 v5,v5c,v5x -1.21142 -0.39692 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35859 1.00378 -0.64519 v5,v5c,v5x 0.35859 1.00378 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189660 -3.3189660 -3.3138613 -3.3138613 -3.3049114 :EIG00006: -3.3037639 -1.6914519 -1.6740129 -0.7678205 -0.6601989 :EIG00011: -0.5031297 -0.5031297 -0.4784376 -0.4681071 -0.4681071 :EIG00016: -0.3797541 -0.2204028 -0.1126233 0.2689485 0.3084882 :EIG00021: 0.3147424 0.3306802 0.3306802 0.3433947 0.3433947 :EIG00026: 0.3572349 0.4005585 0.4063174 0.4063174 0.4522392 :EIG00031: 0.4522392 0.5170530 0.5499995 0.5809311 0.5849627 :EIG00036: 0.5849627 0.6047528 0.7367807 0.7877001 0.8005971 :EIG00041: 0.8005971 0.8124809 0.8748740 0.8801772 0.8893516 :EIG00046: 0.8893516 0.8988628 0.8988628 0.9006826 0.9023225 :EIG00051: 0.9106914 0.9106914 0.9147464 0.9194897 0.9240502 :EIG00056: 0.9240502 0.9551131 0.9734646 1.0001250 1.0323941 :EIG00061: 1.0558098 1.0891806 1.1239482 1.1239482 1.1248316 :EIG00066: 1.1299779 1.1299779 1.2249343 1.2981286 1.2981286 :EIG00071: 1.3102054 1.3895539 1.4508586 1.4508586 1.4801053 :EIG00076: 1.5033752 1.5182741 1.5731190 1.6779049 1.6779049 :EIG00081: 1.7018655 1.7509712 1.7509712 1.9063404 1.9477021 :EIG00086: 1.9477021 1.9626540 1.9909803 1.9909803 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383765 0.448614 2.00000000 :BAN00029: 29 0.400582 0.452698 2.00000000 :BAN00030: 30 0.424951 0.462720 2.00000000 :BAN00031: 31 0.452239 0.477730 2.00000000 :BAN00032: 32 0.464406 0.522963 2.00000000 :BAN00033: 33 0.491520 0.550000 2.00000000 :BAN00034: 34 0.492858 0.585407 1.99862068 :BAN00035: 35 0.521007 0.585407 1.99740065 :BAN00036: 36 0.530345 0.599328 1.77728830 :BAN00037: 37 0.550523 0.707996 0.12110217 :BAN00038: 38 0.552012 0.738332 0.10558820 :BAN00039: 39 0.627467 0.788704 0.00000000 :BAN00040: 40 0.627893 0.800597 0.00000000 :BAN00041: 41 0.791602 0.876904 0.00000000 :BAN00042: 42 0.812481 0.878086 0.00000000 :BAN00043: 43 0.856685 0.884081 0.00000000 Energy to separate low and high energystates: 0.16486 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08370 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65453 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868956 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1102 0.0247 2.0966 4.2800 0.0000 1.2487 1.2965 1.0892 2.4757 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3173 0.4103 6.0197 0.5061 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.759931 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906587 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6879 0.0984 0.0102 0.5636 1.1243 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3343 0.0014 -1.4305 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6701 0.4120 0.0970 0.4999 0.0098 0.5065 :VZZ002: EFG INSIDE SPHERE 2 = -0.382169 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418871 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3253 0.0161 0.3697 0.0041 0.3572 :VZZ003: EFG INSIDE SPHERE 3 = 1.299515 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446253 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2882 0.3485 0.3604 0.3463 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.120148 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.391087540 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1845897249 = 26.1143617024 sum_i Sigma_oo(i)*n(i)/2= 81.5459444033 *n/2= 81.4888115989 :EORB -0.632709000936 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212752202 Ry :2S 001: 2S -59.140444681 Ry :2PP001: 2P* -50.842377661 Ry :2P 001: 2P -49.924977609 Ry :3S 001: 3S -5.805842510 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.121 0.000 0.000 -402.121 :1S 002: 1S -152.080428393 Ry :2S 002: 2S -11.709620001 Ry :2PP002: 2P* -8.114991547 Ry :2P 002: 2P -8.047676282 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507746559 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.902 0.000 0.000 -791.902 :1S 004: 1S -2844.631878999 Ry :2S 004: 2S -451.616074466 Ry :2PP004: 2P* -425.830375203 Ry :2P 004: 2P -395.465025011 Ry :3S 004: 3S -95.620992746 Ry :3PP004: 3P* -84.755029377 Ry :3P 004: 3P -78.836548790 Ry :3DD004: 3D* -59.814698123 Ry :3D 004: 3D -58.548541006 Ry :4S 004: 4S -18.327145923 Ry :4PP004: 4P* -14.330357382 Ry :4P 004: 4P -13.072620549 Ry :4DD004: 4D* -6.524280702 Ry :4D 004: 4D -6.306178083 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200956 0.000000 14883.118694 14889.319650 :RTO002: 2 12.228143 0.000000 2355.949910 2368.178053 :RTO003: 3 15.205218 0.000000 304.047035 319.252253 :RTO004: 4 321.399464 0.000000 350518.775752 350840.175216 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7186308 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8674296 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056562 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188711 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434493 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7302892 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665353 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058858 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189224 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435120 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006993 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002011 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000405 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000491 :DIS : CHARGE DISTANCE ( 0.0006993 for atom 1 spin 1) 0.0002475 :BIG check (qbig,qrms,qtot) 0.233D-03 0.258D-03 0.248D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73710 DISTAN 0.0002690 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0003565 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 290 :INFO : Reduction 0.9434 Expected 0.0599 Next 0.1662 All 0.9412 :INFO : Bounds 0.647D-01 0.200D+00 0.602D+00 0.647D-01 :DIRM : MEMORY 8/8 RESCALE 3.888 RED 0.943 PRED 0.060 NEXT 0.166 :INFO : DMIXM and Projections 0.647D-01 0.166D+00 :DIRP : |BROYD|= 0.285D-02 |PRATT|= 0.254D-03 ANGLE= 27.4 DEGREES :DIRB : |BROYD|= 0.120D-01 |PRATT|= 0.999D-03 ANGLE= 28.6 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7300178 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666411 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058551 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189332 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435616 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.543006 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.448 0.000 0.000 49.448 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.655 0.000 0.000 127.655 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.448 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.655 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.448000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.655000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE686:686. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51508E+00 :EFG001: EFG = 1.58199 *10**21 V / m**2 V20 TOT/SRF= 1.37004 -0.07417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79099 0.00000 0.00000 -0.79099 0.00000 0.00000 0.00000 -0.79099 0.00000 0.00000 -0.79099 0.00000 0.00000 0.00000 1.58199 0.00000 0.00000 1.58199 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.46863 *10**21 V / m**2 V20 TOT/SRF= -0.40584 -0.05026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23431 0.00000 0.00000 0.23431 0.00000 0.00000 0.00000 0.23431 0.00000 0.00000 0.23431 0.00000 0.00000 0.00000 -0.46863 0.00000 0.00000 -0.46863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66627E+00 :EFG003: EFG = 1.22024 *10**21 V / m**2 V20 TOT/SRF= 1.05676 -0.05367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61012 0.00000 0.00000 -0.61012 0.00000 0.00000 0.00000 -0.61012 0.00000 0.00000 -0.61012 0.00000 0.00000 0.00000 1.22024 0.00000 0.00000 1.22024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.13865 *10**21 V / m**2 V20 TOT/SRF= 0.98610 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56933 0.00000 0.00000 -0.56933 0.00000 0.00000 0.00000 -0.56933 0.00000 0.00000 -0.56933 0.00000 0.00000 0.00000 1.13865 0.00000 0.00000 1.13865 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.886 0.000 0.000 448.886 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.261 0.000 0.000 916.261 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687282E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687282E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810575E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810575E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748572E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748572E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125077E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125077E-02 :DEN : DENSITY INTEGRALS = -15949.676845 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22515 -0.39666 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61753 0.22515 -0.84268 v5,v5c,v5x -1.21117 -0.39666 -0.81451 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35861 1.00381 -0.64521 v5,v5c,v5x 0.35861 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187748 -3.3187748 -3.3136701 -3.3136701 -3.3048667 :EIG00006: -3.3037193 -1.6914703 -1.6740312 -0.7678529 -0.6602323 :EIG00011: -0.5031560 -0.5031560 -0.4784554 -0.4681333 -0.4681333 :EIG00016: -0.3797638 -0.2203191 -0.1125694 0.2689695 0.3085134 :EIG00021: 0.3147023 0.3306567 0.3306567 0.3434753 0.3434753 :EIG00026: 0.3572810 0.4007728 0.4064013 0.4064013 0.4522154 :EIG00031: 0.4522154 0.5170907 0.5501967 0.5809394 0.5850684 :EIG00036: 0.5850684 0.6049720 0.7367712 0.7876895 0.8006396 :EIG00041: 0.8006396 0.8124530 0.8750032 0.8801717 0.8893442 :EIG00046: 0.8893442 0.8988563 0.8988563 0.9006729 0.9023137 :EIG00051: 0.9106898 0.9106898 0.9147684 0.9194799 0.9240482 :EIG00056: 0.9240482 0.9550733 0.9734813 1.0000999 1.0323863 :EIG00061: 1.0557757 1.0892057 1.1239650 1.1239650 1.1247928 :EIG00066: 1.1299896 1.1299896 1.2249334 1.2981251 1.2981251 :EIG00071: 1.3101938 1.3895662 1.4508756 1.4508756 1.4801903 :EIG00076: 1.5034215 1.5182740 1.5730936 1.6779420 1.6779420 :EIG00081: 1.7019390 1.7509609 1.7509609 1.9063327 1.9476964 :EIG00086: 1.9476964 1.9626650 1.9910019 1.9910019 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383777 0.448702 2.00000000 :BAN00029: 29 0.400796 0.452704 2.00000000 :BAN00030: 30 0.424945 0.462810 2.00000000 :BAN00031: 31 0.452215 0.477894 2.00000000 :BAN00032: 32 0.464500 0.523004 2.00000000 :BAN00033: 33 0.491569 0.550197 2.00000000 :BAN00034: 34 0.492979 0.585511 1.99851164 :BAN00035: 35 0.521143 0.585511 1.99714805 :BAN00036: 36 0.530431 0.599328 1.77804459 :BAN00037: 37 0.550622 0.708032 0.12088335 :BAN00038: 38 0.552111 0.738336 0.10541237 :BAN00039: 39 0.627627 0.788728 0.00000000 :BAN00040: 40 0.628053 0.800640 0.00000000 :BAN00041: 41 0.791639 0.876897 0.00000000 :BAN00042: 42 0.812453 0.878080 0.00000000 :BAN00043: 43 0.856677 0.884077 0.00000000 Energy to separate low and high energystates: 0.16497 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08373 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65460 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868116 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1094 0.0247 2.0966 4.2800 0.0000 1.2491 1.2962 1.0888 2.4754 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3173 0.4104 6.0190 0.5062 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.727717 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906800 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6881 0.0984 0.0102 0.5637 1.1244 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4305 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6703 0.4120 0.0970 0.5000 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.387018 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418912 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3253 0.0161 0.3697 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.299401 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446312 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2882 0.3485 0.3605 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.115425 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.387630244 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1845897249 = 26.1143617024 sum_i Sigma_oo(i)*n(i)/2= 81.5459444033 *n/2= 81.4888115989 :EORB -0.632709000936 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212808558 Ry :2S 001: 2S -59.140415445 Ry :2PP001: 2P* -50.842361086 Ry :2P 001: 2P -49.924959883 Ry :3S 001: 3S -5.805701126 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.053 0.000 0.000 -400.053 :1S 002: 1S -152.080446583 Ry :2S 002: 2S -11.709624143 Ry :2PP002: 2P* -8.114996485 Ry :2P 002: 2P -8.047681140 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507772146 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.046 0.000 0.000 -789.046 :1S 004: 1S -2844.631864836 Ry :2S 004: 2S -451.616058050 Ry :2PP004: 2P* -425.830359352 Ry :2P 004: 2P -395.465008969 Ry :3S 004: 3S -95.620972675 Ry :3PP004: 3P* -84.755009439 Ry :3P 004: 3P -78.836528814 Ry :3DD004: 3D* -59.814678459 Ry :3D 004: 3D -58.548521302 Ry :4S 004: 4S -18.327133258 Ry :4PP004: 4P* -14.330345497 Ry :4P 004: 4P -13.072609591 Ry :4DD004: 4D* -6.524271993 Ry :4D 004: 4D -6.306169711 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200608 0.000000 14883.120539 14889.321148 :RTO002: 2 12.228249 0.000000 2355.950778 2368.179027 :RTO003: 3 15.205211 0.000000 304.047027 319.252238 :RTO004: 4 321.398690 0.000000 350518.775432 350840.174122 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196833 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665898 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058697 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189121 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435084 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7300178 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666411 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058551 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189332 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435616 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001048 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000253 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000187 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000518 :DIS : CHARGE DISTANCE ( 0.0001048 for atom 1 spin 1) 0.0000501 :BIG check (qbig,qrms,qtot) 0.349D-04 0.428D-04 0.501D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73769 DISTAN 0.0001032 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0000428 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 291 :INFO : Reduction 0.2843 Expected 0.1662 Next 0.9497 All 0.1463 :INFO : Bounds 0.129D+00 0.200D+00 0.105D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 3.482 RED 0.284 PRED 0.166 NEXT 0.950 :INFO : DMIXM and Projections 0.105D+00 0.950D+00 :DIRP : |BROYD|= 0.259D-03 |PRATT|= 0.142D-03 ANGLE= 22.9 DEGREES :DIRB : |BROYD|= 0.427D-03 |PRATT|= 0.236D-03 ANGLE= 35.1 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7300462 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666322 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058533 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189348 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435566 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.542862 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.833 0.000 0.000 48.833 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.215 0.000 0.000 127.215 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.833 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.215 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.833000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.215000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE687:687. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51508E+00 :EFG001: EFG = 1.58750 *10**21 V / m**2 V20 TOT/SRF= 1.37482 -0.07416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79375 0.00000 0.00000 -0.79375 0.00000 0.00000 0.00000 -0.79375 0.00000 0.00000 -0.79375 0.00000 0.00000 0.00000 1.58750 0.00000 0.00000 1.58750 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.46943 *10**21 V / m**2 V20 TOT/SRF= -0.40654 -0.05026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23471 0.00000 0.00000 0.23471 0.00000 0.00000 0.00000 0.23471 0.00000 0.00000 0.23471 0.00000 0.00000 0.00000 -0.46943 0.00000 0.00000 -0.46943 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66626E+00 :EFG003: EFG = 1.22078 *10**21 V / m**2 V20 TOT/SRF= 1.05723 -0.05367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61039 0.00000 0.00000 -0.61039 0.00000 0.00000 0.00000 -0.61039 0.00000 0.00000 -0.61039 0.00000 0.00000 0.00000 1.22078 0.00000 0.00000 1.22078 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.13594 *10**21 V / m**2 V20 TOT/SRF= 0.98375 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56797 0.00000 0.00000 -0.56797 0.00000 0.00000 0.00000 -0.56797 0.00000 0.00000 -0.56797 0.00000 0.00000 0.00000 1.13594 0.00000 0.00000 1.13594 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.899 0.000 0.000 448.899 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.822 0.000 0.000 916.822 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686906E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686906E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810326E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810326E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748511E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748511E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125101E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125101E-02 :DEN : DENSITY INTEGRALS = -15949.675798 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22514 -0.39665 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61754 0.22514 -0.84268 v5,v5c,v5x -1.21116 -0.39665 -0.81451 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35861 1.00381 -0.64521 v5,v5c,v5x 0.35861 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187682 -3.3187682 -3.3136635 -3.3136635 -3.3048721 :EIG00006: -3.3037247 -1.6914759 -1.6740368 -0.7678559 -0.6602353 :EIG00011: -0.5031606 -0.5031606 -0.4784604 -0.4681378 -0.4681378 :EIG00016: -0.3797683 -0.2203205 -0.1125693 0.2689693 0.3085136 :EIG00021: 0.3146996 0.3306541 0.3306541 0.3434742 0.3434742 :EIG00026: 0.3572810 0.4007774 0.4064002 0.4064002 0.4522125 :EIG00031: 0.4522125 0.5170874 0.5502031 0.5809380 0.5850679 :EIG00036: 0.5850679 0.6049789 0.7367709 0.7876868 0.8006398 :EIG00041: 0.8006398 0.8124488 0.8750055 0.8801632 0.8893362 :EIG00046: 0.8893362 0.8988489 0.8988489 0.9006654 0.9023073 :EIG00051: 0.9106816 0.9106816 0.9147658 0.9194724 0.9240396 :EIG00056: 0.9240396 0.9550711 0.9734736 1.0000966 1.0323801 :EIG00061: 1.0557722 1.0892030 1.1239639 1.1239639 1.1247921 :EIG00066: 1.1299862 1.1299862 1.2249309 1.2981235 1.2981235 :EIG00071: 1.3101906 1.3895648 1.4508746 1.4508746 1.4801910 :EIG00076: 1.5034204 1.5182745 1.5730906 1.6779403 1.6779403 :EIG00081: 1.7019365 1.7509591 1.7509591 1.9063312 1.9476958 :EIG00086: 1.9476958 1.9626616 1.9909999 1.9909999 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383775 0.448701 2.00000000 :BAN00029: 29 0.400801 0.452702 2.00000000 :BAN00030: 30 0.424942 0.462810 2.00000000 :BAN00031: 31 0.452213 0.477896 2.00000000 :BAN00032: 32 0.464500 0.523000 2.00000000 :BAN00033: 33 0.491570 0.550203 2.00000000 :BAN00034: 34 0.492980 0.585510 1.99851140 :BAN00035: 35 0.521144 0.585510 1.99714797 :BAN00036: 36 0.530431 0.599328 1.77806608 :BAN00037: 37 0.550625 0.708033 0.12087308 :BAN00038: 38 0.552113 0.738336 0.10540147 :BAN00039: 39 0.627630 0.788727 0.00000000 :BAN00040: 40 0.628056 0.800640 0.00000000 :BAN00041: 41 0.791639 0.876889 0.00000000 :BAN00042: 42 0.812449 0.878073 0.00000000 :BAN00043: 43 0.856671 0.884070 0.00000000 Energy to separate low and high energystates: 0.16497 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08373 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65483 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.865931 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3767 6.1070 0.0247 2.0966 4.2801 0.0000 1.2476 1.2969 1.0870 2.4755 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3174 0.4107 6.0166 0.5064 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.750957 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907393 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6886 0.0984 0.0102 0.5640 1.1246 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4305 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4130 1.6708 0.4121 0.0970 0.5001 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.392992 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419017 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0162 0.3698 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.299696 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446570 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3484 0.3606 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.119291 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.385721776 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1853896379 = 26.1142218735 sum_i Sigma_oo(i)*n(i)/2= 81.5450834845 *n/2= 81.5156083995 :EORB -0.636530473264 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212788164 Ry :2S 001: 2S -59.140401381 Ry :2PP001: 2P* -50.842346032 Ry :2P 001: 2P -49.924944919 Ry :3S 001: 3S -5.805698099 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.031 0.000 0.000 -400.031 :1S 002: 1S -152.080445377 Ry :2S 002: 2S -11.709623502 Ry :2PP002: 2P* -8.114995796 Ry :2P 002: 2P -8.047680453 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507773694 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.542 0.000 0.000 -789.542 :1S 004: 1S -2844.631882201 Ry :2S 004: 2S -451.616074935 Ry :2PP004: 2P* -425.830376350 Ry :2P 004: 2P -395.465025927 Ry :3S 004: 3S -95.620988110 Ry :3PP004: 3P* -84.755024955 Ry :3P 004: 3P -78.836544225 Ry :3DD004: 3D* -59.814694122 Ry :3D 004: 3D -58.548536933 Ry :4S 004: 4S -18.327145107 Ry :4PP004: 4P* -14.330357157 Ry :4P 004: 4P -13.072620997 Ry :4DD004: 4D* -6.524282881 Ry :4D 004: 4D -6.306180514 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201696 0.000000 14883.120292 14889.321988 :RTO002: 2 12.229550 0.000000 2355.950770 2368.180321 :RTO003: 3 15.205246 0.000000 304.047027 319.252273 :RTO004: 4 321.400440 0.000000 350518.775290 350840.175730 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7221444 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644049 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064618 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190166 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437660 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7300462 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666322 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058533 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189348 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435566 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017349 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005432 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000630 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001666 :DIS : CHARGE DISTANCE ( 0.0017349 for atom 1 spin 1) 0.0006270 :BIG check (qbig,qrms,qtot) 0.578D-03 0.646D-03 0.627D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73753 DISTAN 0.0001876 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0004446 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 292 :INFO : Reduction 7.4521 Expected 0.9497 Next 0.1164 All 8.3098 :INFO : Bounds 0.526D-01 0.200D+00 0.859D+00 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 3.554 RED 7.452 PRED 0.950 NEXT 0.116 :INFO : DMIXM and Projections 0.526D-01 0.116D+00 :DIRP : |BROYD|= 0.118D-03 |PRATT|= 0.132D-03 ANGLE= 119.5 DEGREES :DIRB : |BROYD|= 0.184D-03 |PRATT|= 0.990D-03 ANGLE= 100.0 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7300289 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666374 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058535 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189351 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435595 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.544691 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.868 0.000 0.000 48.868 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.280 0.000 0.000 127.280 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.868 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.280 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.868000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.280000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE688:688. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51508E+00 :EFG001: EFG = 1.58532 *10**21 V / m**2 V20 TOT/SRF= 1.37293 -0.07416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79266 0.00000 0.00000 -0.79266 0.00000 0.00000 0.00000 -0.79266 0.00000 0.00000 -0.79266 0.00000 0.00000 0.00000 1.58532 0.00000 0.00000 1.58532 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.46890 *10**21 V / m**2 V20 TOT/SRF= -0.40608 -0.05026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23445 0.00000 0.00000 0.23445 0.00000 0.00000 0.00000 0.23445 0.00000 0.00000 0.23445 0.00000 0.00000 0.00000 -0.46890 0.00000 0.00000 -0.46890 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66626E+00 :EFG003: EFG = 1.22054 *10**21 V / m**2 V20 TOT/SRF= 1.05702 -0.05367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61027 0.00000 0.00000 -0.61027 0.00000 0.00000 0.00000 -0.61027 0.00000 0.00000 -0.61027 0.00000 0.00000 0.00000 1.22054 0.00000 0.00000 1.22054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.13737 *10**21 V / m**2 V20 TOT/SRF= 0.98499 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56868 0.00000 0.00000 -0.56868 0.00000 0.00000 0.00000 -0.56868 0.00000 0.00000 -0.56868 0.00000 0.00000 0.00000 1.13737 0.00000 0.00000 1.13737 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.862 0.000 0.000 448.862 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.505 0.000 0.000 916.505 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687115E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687115E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810469E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810469E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748544E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748544E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125084E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125084E-02 :DEN : DENSITY INTEGRALS = -15949.676372 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22515 -0.39665 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61754 0.22515 -0.84268 v5,v5c,v5x -1.21116 -0.39665 -0.81451 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35861 1.00381 -0.64521 v5,v5c,v5x 0.35861 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187701 -3.3187701 -3.3136654 -3.3136654 -3.3048690 :EIG00006: -3.3037216 -1.6914730 -1.6740340 -0.7678538 -0.6602328 :EIG00011: -0.5031583 -0.5031583 -0.4784579 -0.4681356 -0.4681356 :EIG00016: -0.3797658 -0.2203196 -0.1125695 0.2689698 0.3085133 :EIG00021: 0.3147016 0.3306560 0.3306560 0.3434751 0.3434751 :EIG00026: 0.3572816 0.4007764 0.4064011 0.4064011 0.4522149 :EIG00031: 0.4522149 0.5170892 0.5502012 0.5809385 0.5850688 :EIG00036: 0.5850688 0.6049770 0.7367709 0.7876880 0.8006398 :EIG00041: 0.8006398 0.8124507 0.8750051 0.8801676 0.8893403 :EIG00046: 0.8893403 0.8988526 0.8988526 0.9006692 0.9023104 :EIG00051: 0.9106857 0.9106857 0.9147671 0.9194762 0.9240440 :EIG00056: 0.9240440 0.9550720 0.9734777 1.0000981 1.0323832 :EIG00061: 1.0557739 1.0892045 1.1239644 1.1239644 1.1247922 :EIG00066: 1.1299881 1.1299881 1.2249322 1.2981243 1.2981243 :EIG00071: 1.3101924 1.3895654 1.4508751 1.4508751 1.4801909 :EIG00076: 1.5034208 1.5182739 1.5730918 1.6779413 1.6779413 :EIG00081: 1.7019380 1.7509601 1.7509601 1.9063317 1.9476960 :EIG00086: 1.9476960 1.9626632 1.9910009 1.9910009 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383776 0.448702 2.00000000 :BAN00029: 29 0.400800 0.452703 2.00000000 :BAN00030: 30 0.424944 0.462811 2.00000000 :BAN00031: 31 0.452215 0.477896 2.00000000 :BAN00032: 32 0.464501 0.523002 2.00000000 :BAN00033: 33 0.491570 0.550201 2.00000000 :BAN00034: 34 0.492981 0.585511 1.99851063 :BAN00035: 35 0.521145 0.585511 1.99714593 :BAN00036: 36 0.530431 0.599328 1.77806109 :BAN00037: 37 0.550624 0.708033 0.12087664 :BAN00038: 38 0.552112 0.738336 0.10540571 :BAN00039: 39 0.627630 0.788727 0.00000000 :BAN00040: 40 0.628055 0.800640 0.00000000 :BAN00041: 41 0.791639 0.876893 0.00000000 :BAN00042: 42 0.812451 0.878077 0.00000000 :BAN00043: 43 0.856674 0.884074 0.00000000 Energy to separate low and high energystates: 0.16497 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08373 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65483 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.865927 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3767 6.1070 0.0247 2.0966 4.2801 0.0000 1.2476 1.2969 1.0870 2.4755 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3174 0.4107 6.0166 0.5064 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.752333 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907396 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6886 0.0984 0.0102 0.5640 1.1246 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4305 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4130 1.6708 0.4121 0.0970 0.5001 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.393055 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419014 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0162 0.3698 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.299745 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446567 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3484 0.3606 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.119197 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.385642673 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1853896379 = 26.1142218735 sum_i Sigma_oo(i)*n(i)/2= 81.5450834845 *n/2= 81.5156083995 :EORB -0.636530473264 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212798825 Ry :2S 001: 2S -59.140408014 Ry :2PP001: 2P* -50.842353278 Ry :2P 001: 2P -49.924952109 Ry :3S 001: 3S -5.805698524 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.015 0.000 0.000 -400.015 :1S 002: 1S -152.080447268 Ry :2S 002: 2S -11.709624789 Ry :2PP002: 2P* -8.114997129 Ry :2P 002: 2P -8.047681783 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507770661 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.264 0.000 0.000 -789.264 :1S 004: 1S -2844.631873337 Ry :2S 004: 2S -451.616066308 Ry :2PP004: 2P* -425.830367670 Ry :2P 004: 2P -395.465017266 Ry :3S 004: 3S -95.620980167 Ry :3PP004: 3P* -84.755016973 Ry :3P 004: 3P -78.836536294 Ry :3DD004: 3D* -59.814686071 Ry :3D 004: 3D -58.548528898 Ry :4S 004: 4S -18.327138967 Ry :4PP004: 4P* -14.330351115 Ry :4P 004: 4P -13.072615087 Ry :4DD004: 4D* -6.524277244 Ry :4D 004: 4D -6.306174921 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201685 0.000000 14883.120424 14889.322109 :RTO002: 2 12.229555 0.000000 2355.950787 2368.180341 :RTO003: 3 15.205244 0.000000 304.047026 319.252269 :RTO004: 4 321.400310 0.000000 350518.775317 350840.175627 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7221566 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644009 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064653 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190142 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437628 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7300289 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666374 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058535 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189351 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435595 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017384 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005455 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000610 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001652 :DIS : CHARGE DISTANCE ( 0.0017384 for atom 1 spin 1) 0.0006275 :BIG check (qbig,qrms,qtot) 0.579D-03 0.647D-03 0.628D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73761 DISTAN 0.0001930 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0004453 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 293 :INFO : Reduction 1.0155 Expected 0.1164 Next 0.0430 All 1.0022 :INFO : Bounds 0.525D-01 0.200D+00 0.232D+01 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 3.621 RED 1.016 PRED 0.116 NEXT 0.043 :INFO : DMIXM and Projections 0.525D-01 0.430D-01 :DIRP : |BROYD|= 0.866D-03 |PRATT|= 0.138D-03 ANGLE= 58.7 DEGREES :DIRB : |BROYD|= 0.131D-02 |PRATT|= 0.990D-03 ANGLE= 79.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301580 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666002 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058531 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189301 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435375 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.544690 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.847 0.000 0.000 48.847 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.241 0.000 0.000 127.241 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.847 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.241 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.847000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.241000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE689:689. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51507E+00 :EFG001: EFG = 1.60046 *10**21 V / m**2 V20 TOT/SRF= 1.38604 -0.07414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80023 0.00000 0.00000 -0.80023 0.00000 0.00000 0.00000 -0.80023 0.00000 0.00000 -0.80023 0.00000 0.00000 0.00000 1.60046 0.00000 0.00000 1.60046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.47322 *10**21 V / m**2 V20 TOT/SRF= -0.40982 -0.05030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23661 0.00000 0.00000 0.23661 0.00000 0.00000 0.00000 0.23661 0.00000 0.00000 0.23661 0.00000 0.00000 0.00000 -0.47322 0.00000 0.00000 -0.47322 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66624E+00 :EFG003: EFG = 1.22211 *10**21 V / m**2 V20 TOT/SRF= 1.05838 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61106 0.00000 0.00000 -0.61106 0.00000 0.00000 0.00000 -0.61106 0.00000 0.00000 -0.61106 0.00000 0.00000 0.00000 1.22211 0.00000 0.00000 1.22211 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10421E+00 :EFG004: EFG = 1.12693 *10**21 V / m**2 V20 TOT/SRF= 0.97595 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56347 0.00000 0.00000 -0.56347 0.00000 0.00000 0.00000 -0.56347 0.00000 0.00000 -0.56347 0.00000 0.00000 0.00000 1.12693 0.00000 0.00000 1.12693 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.135 0.000 0.000 449.135 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.875 0.000 0.000 918.875 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685753E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685753E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2809285E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2809285E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748298E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748298E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125207E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125207E-02 :DEN : DENSITY INTEGRALS = -15949.672068 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39664 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22511 -0.84268 v5,v5c,v5x -1.21114 -0.39664 -0.81449 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35861 1.00381 -0.64521 v5,v5c,v5x 0.35861 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187529 -3.3187529 -3.3136481 -3.3136481 -3.3048908 :EIG00006: -3.3037434 -1.6914960 -1.6740565 -0.7678744 -0.6602572 :EIG00011: -0.5031777 -0.5031777 -0.4784777 -0.4681543 -0.4681543 :EIG00016: -0.3797864 -0.2203225 -0.1125647 0.2689656 0.3085180 :EIG00021: 0.3146822 0.3306374 0.3306374 0.3434709 0.3434709 :EIG00026: 0.3572771 0.4007879 0.4063973 0.4063973 0.4521921 :EIG00031: 0.4521921 0.5170779 0.5502186 0.5809358 0.5850649 :EIG00036: 0.5850649 0.6049952 0.7367718 0.7876787 0.8006418 :EIG00041: 0.8006418 0.8124359 0.8750111 0.8801324 0.8893080 :EIG00046: 0.8893080 0.8988235 0.8988235 0.9006396 0.9022861 :EIG00051: 0.9106532 0.9106532 0.9147583 0.9194460 0.9240092 :EIG00056: 0.9240092 0.9550631 0.9734470 1.0000850 1.0323595 :EIG00061: 1.0557599 1.0891933 1.1239610 1.1239610 1.1247900 :EIG00066: 1.1299740 1.1299740 1.2249222 1.2981180 1.2981180 :EIG00071: 1.3101786 1.3895621 1.4508728 1.4508728 1.4801949 :EIG00076: 1.5034206 1.5182804 1.5730826 1.6779354 1.6779354 :EIG00081: 1.7019298 1.7509516 1.7509516 1.9063285 1.9476947 :EIG00086: 1.9476947 1.9626515 1.9909950 1.9909950 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383760 0.448695 2.00000000 :BAN00029: 29 0.400812 0.452686 2.00000000 :BAN00030: 30 0.424926 0.462806 2.00000000 :BAN00031: 31 0.452192 0.477901 2.00000000 :BAN00032: 32 0.464497 0.522990 2.00000000 :BAN00033: 33 0.491573 0.550219 2.00000000 :BAN00034: 34 0.492980 0.585507 1.99851492 :BAN00035: 35 0.521147 0.585507 1.99715756 :BAN00036: 36 0.530430 0.599327 1.77810760 :BAN00037: 37 0.550635 0.708036 0.12084785 :BAN00038: 38 0.552120 0.738338 0.10537207 :BAN00039: 39 0.627637 0.788726 0.00000000 :BAN00040: 40 0.628062 0.800642 0.00000000 :BAN00041: 41 0.791640 0.876860 0.00000000 :BAN00042: 42 0.812436 0.878050 0.00000000 :BAN00043: 43 0.856653 0.884048 0.00000000 Energy to separate low and high energystates: 0.16497 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08373 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65483 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.865951 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3767 6.1070 0.0247 2.0966 4.2801 0.0000 1.2477 1.2968 1.0869 2.4756 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3174 0.4107 6.0166 0.5064 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.741699 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907366 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6886 0.0984 0.0102 0.5639 1.1246 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4305 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4130 1.6708 0.4121 0.0970 0.5001 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.392599 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419044 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0162 0.3698 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.299373 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446590 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3483 0.3606 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.119787 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386223967 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1853896379 = 26.1142218735 sum_i Sigma_oo(i)*n(i)/2= 81.5450834845 *n/2= 81.5156083995 :EORB -0.636530473264 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212718958 Ry :2S 001: 2S -59.140358582 Ry :2PP001: 2P* -50.842299252 Ry :2P 001: 2P -49.924898501 Ry :3S 001: 3S -5.805693207 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.154 0.000 0.000 -400.154 :1S 002: 1S -152.080426972 Ry :2S 002: 2S -11.709610021 Ry :2PP002: 2P* -8.114981932 Ry :2P 002: 2P -8.047666612 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507802579 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.332 0.000 0.000 -791.332 :1S 004: 1S -2844.631940145 Ry :2S 004: 2S -451.616131428 Ry :2PP004: 2P* -425.830433163 Ry :2P 004: 2P -395.465082625 Ry :3S 004: 3S -95.621040521 Ry :3PP004: 3P* -84.755077599 Ry :3P 004: 3P -78.836596564 Ry :3DD004: 3D* -59.814747175 Ry :3D 004: 3D -58.548589892 Ry :4S 004: 4S -18.327186341 Ry :4PP004: 4P* -14.330397762 Ry :4P 004: 4P -13.072660775 Ry :4DD004: 4D* -6.524320921 Ry :4D 004: 4D -6.306218273 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201752 0.000000 14883.119501 14889.321253 :RTO002: 2 12.229506 0.000000 2355.950633 2368.180139 :RTO003: 3 15.205278 0.000000 304.047035 319.252313 :RTO004: 4 321.401265 0.000000 350518.775282 350840.176547 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7220623 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644251 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064353 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190440 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437861 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301580 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666002 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058531 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189301 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435375 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017148 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005238 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000896 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001810 :DIS : CHARGE DISTANCE ( 0.0017148 for atom 1 spin 1) 0.0006273 :BIG check (qbig,qrms,qtot) 0.572D-03 0.638D-03 0.627D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73707 DISTAN 0.0001637 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0004411 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 294 :INFO : Reduction 0.9218 Expected 0.0430 Next 0.0392 All 0.9877 :INFO : Bounds 0.532D-01 0.200D+00 0.255D+01 0.532D-01 :DIRM : MEMORY 8/8 RESCALE 3.708 RED 0.922 PRED 0.043 NEXT 0.039 :INFO : DMIXM and Projections 0.532D-01 0.392D-01 :DIRP : |BROYD|= 0.587D-04 |PRATT|= 0.121D-03 ANGLE= 94.5 DEGREES :DIRB : |BROYD|= 0.131D-03 |PRATT|= 0.991D-03 ANGLE= 89.1 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301645 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665994 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058538 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189281 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435365 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.544700 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.981 0.000 0.000 48.981 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.543 0.000 0.000 127.543 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.981 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.543 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.981000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.543000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE690:690. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51507E+00 :EFG001: EFG = 1.59979 *10**21 V / m**2 V20 TOT/SRF= 1.38546 -0.07414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79989 0.00000 0.00000 -0.79989 0.00000 0.00000 0.00000 -0.79989 0.00000 0.00000 -0.79989 0.00000 0.00000 0.00000 1.59979 0.00000 0.00000 1.59979 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.47384 *10**21 V / m**2 V20 TOT/SRF= -0.41036 -0.05030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23692 0.00000 0.00000 0.23692 0.00000 0.00000 0.00000 0.23692 0.00000 0.00000 0.23692 0.00000 0.00000 0.00000 -0.47384 0.00000 0.00000 -0.47384 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66624E+00 :EFG003: EFG = 1.22202 *10**21 V / m**2 V20 TOT/SRF= 1.05830 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61101 0.00000 0.00000 -0.61101 0.00000 0.00000 0.00000 -0.61101 0.00000 0.00000 -0.61101 0.00000 0.00000 0.00000 1.22202 0.00000 0.00000 1.22202 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10421E+00 :EFG004: EFG = 1.12644 *10**21 V / m**2 V20 TOT/SRF= 0.97553 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56322 0.00000 0.00000 -0.56322 0.00000 0.00000 0.00000 -0.56322 0.00000 0.00000 -0.56322 0.00000 0.00000 0.00000 1.12644 0.00000 0.00000 1.12644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.160 0.000 0.000 449.160 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.947 0.000 0.000 918.947 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685821E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685821E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2809080E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2809080E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748276E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748276E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125215E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125215E-02 :DEN : DENSITY INTEGRALS = -15949.671919 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39664 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22511 -0.84268 v5,v5c,v5x -1.21113 -0.39664 -0.81449 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35861 1.00381 -0.64521 v5,v5c,v5x 0.35861 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187518 -3.3187518 -3.3136470 -3.3136470 -3.3048919 :EIG00006: -3.3037445 -1.6914978 -1.6740582 -0.7678775 -0.6602613 :EIG00011: -0.5031795 -0.5031795 -0.4784790 -0.4681560 -0.4681560 :EIG00016: -0.3797880 -0.2203205 -0.1125624 0.2689650 0.3085195 :EIG00021: 0.3146789 0.3306346 0.3306346 0.3434720 0.3434720 :EIG00026: 0.3572768 0.4007901 0.4063986 0.4063986 0.4521885 :EIG00031: 0.4521885 0.5170780 0.5502203 0.5809361 0.5850657 :EIG00036: 0.5850657 0.6049969 0.7367722 0.7876781 0.8006427 :EIG00041: 0.8006427 0.8124349 0.8750124 0.8801301 0.8893060 :EIG00046: 0.8893060 0.8988219 0.8988219 0.9006378 0.9022849 :EIG00051: 0.9106514 0.9106514 0.9147586 0.9194441 0.9240071 :EIG00056: 0.9240071 0.9550618 0.9734456 1.0000840 1.0323584 :EIG00061: 1.0557584 1.0891931 1.1239615 1.1239615 1.1247896 :EIG00066: 1.1299734 1.1299734 1.2249218 1.2981177 1.2981177 :EIG00071: 1.3101775 1.3895626 1.4508734 1.4508734 1.4801967 :EIG00076: 1.5034223 1.5182819 1.5730822 1.6779359 1.6779359 :EIG00081: 1.7019311 1.7509508 1.7509508 1.9063288 1.9476949 :EIG00086: 1.9476949 1.9626516 1.9909955 1.9909955 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383758 0.448695 2.00000000 :BAN00029: 29 0.400814 0.452684 2.00000000 :BAN00030: 30 0.424924 0.462807 2.00000000 :BAN00031: 31 0.452188 0.477902 2.00000000 :BAN00032: 32 0.464498 0.522990 2.00000000 :BAN00033: 33 0.491574 0.550220 2.00000000 :BAN00034: 34 0.492981 0.585508 1.99851456 :BAN00035: 35 0.521148 0.585508 1.99715674 :BAN00036: 36 0.530431 0.599327 1.77811330 :BAN00037: 37 0.550636 0.708037 0.12084573 :BAN00038: 38 0.552122 0.738338 0.10536967 :BAN00039: 39 0.627638 0.788726 0.00000000 :BAN00040: 40 0.628063 0.800643 0.00000000 :BAN00041: 41 0.791640 0.876858 0.00000000 :BAN00042: 42 0.812435 0.878048 0.00000000 :BAN00043: 43 0.856652 0.884046 0.00000000 Energy to separate low and high energystates: 0.16497 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08373 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65483 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.865956 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3767 6.1070 0.0247 2.0966 4.2801 0.0000 1.2477 1.2968 1.0869 2.4756 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3174 0.4107 6.0166 0.5064 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.741113 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907361 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6886 0.0984 0.0102 0.5639 1.1246 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4305 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4130 1.6708 0.4121 0.0970 0.5001 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.392567 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419052 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0162 0.3698 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.299364 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446590 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3483 0.3606 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.119728 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386262321 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1853896379 = 26.1142218735 sum_i Sigma_oo(i)*n(i)/2= 81.5450834845 *n/2= 81.5156083995 :EORB -0.636530473264 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212716218 Ry :2S 001: 2S -59.140357945 Ry :2PP001: 2P* -50.842298338 Ry :2P 001: 2P -49.924897611 Ry :3S 001: 3S -5.805692989 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.185 0.000 0.000 -400.185 :1S 002: 1S -152.080422181 Ry :2S 002: 2S -11.709606219 Ry :2PP002: 2P* -8.114978056 Ry :2P 002: 2P -8.047662740 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507809211 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.388 0.000 0.000 -791.388 :1S 004: 1S -2844.631941746 Ry :2S 004: 2S -451.616133182 Ry :2PP004: 2P* -425.830434877 Ry :2P 004: 2P -395.465084352 Ry :3S 004: 3S -95.621042657 Ry :3PP004: 3P* -84.755079717 Ry :3P 004: 3P -78.836598699 Ry :3DD004: 3D* -59.814749257 Ry :3D 004: 3D -58.548591981 Ry :4S 004: 4S -18.327188639 Ry :4PP004: 4P* -14.330400048 Ry :4P 004: 4P -13.072663051 Ry :4DD004: 4D* -6.524323159 Ry :4D 004: 4D -6.306220507 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201745 0.000000 14883.119511 14889.321256 :RTO002: 2 12.229495 0.000000 2355.950592 2368.180087 :RTO003: 3 15.205289 0.000000 304.047037 319.252327 :RTO004: 4 321.401281 0.000000 350518.775364 350840.176645 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7220486 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644296 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064301 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190516 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437858 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301645 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665994 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058538 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189281 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435365 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017060 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005191 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000983 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001811 :DIS : CHARGE DISTANCE ( 0.0017060 for atom 1 spin 1) 0.0006261 :BIG check (qbig,qrms,qtot) 0.569D-03 0.635D-03 0.626D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73708 DISTAN 0.0001638 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0004393 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 295 :INFO : Reduction 0.9983 Expected 0.0392 Next 0.0341 All 0.9961 :INFO : Bounds 0.534D-01 0.200D+00 0.294D+01 0.534D-01 :DIRM : MEMORY 8/8 RESCALE 3.802 RED 0.998 PRED 0.039 NEXT 0.034 :INFO : DMIXM and Projections 0.534D-01 0.341D-01 :DIRP : |BROYD|= 0.887D-04 |PRATT|= 0.125D-03 ANGLE= 98.3 DEGREES :DIRB : |BROYD|= 0.185D-03 |PRATT|= 0.991D-03 ANGLE= 89.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301713 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665986 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058531 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189266 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435361 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.544701 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.975 0.000 0.000 48.975 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.559 0.000 0.000 127.559 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.975 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.559 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.975000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.559000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE691:691. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51508E+00 :EFG001: EFG = 1.59840 *10**21 V / m**2 V20 TOT/SRF= 1.38426 -0.07413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79920 0.00000 0.00000 -0.79920 0.00000 0.00000 0.00000 -0.79920 0.00000 0.00000 -0.79920 0.00000 0.00000 0.00000 1.59840 0.00000 0.00000 1.59840 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.47472 *10**21 V / m**2 V20 TOT/SRF= -0.41112 -0.05030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23736 0.00000 0.00000 0.23736 0.00000 0.00000 0.00000 0.23736 0.00000 0.00000 0.23736 0.00000 0.00000 0.00000 -0.47472 0.00000 0.00000 -0.47472 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66624E+00 :EFG003: EFG = 1.22186 *10**21 V / m**2 V20 TOT/SRF= 1.05816 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61093 0.00000 0.00000 -0.61093 0.00000 0.00000 0.00000 -0.61093 0.00000 0.00000 -0.61093 0.00000 0.00000 0.00000 1.22186 0.00000 0.00000 1.22186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10421E+00 :EFG004: EFG = 1.12580 *10**21 V / m**2 V20 TOT/SRF= 0.97497 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56290 0.00000 0.00000 -0.56290 0.00000 0.00000 0.00000 -0.56290 0.00000 0.00000 -0.56290 0.00000 0.00000 0.00000 1.12580 0.00000 0.00000 1.12580 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.200 0.000 0.000 449.200 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.917 0.000 0.000 918.917 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685954E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685954E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808784E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808784E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748242E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748242E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125226E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125226E-02 :DEN : DENSITY INTEGRALS = -15949.671947 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39664 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22511 -0.84268 v5,v5c,v5x -1.21113 -0.39664 -0.81449 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35861 1.00381 -0.64520 v5,v5c,v5x 0.35861 1.00381 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187523 -3.3187523 -3.3136476 -3.3136476 -3.3048948 :EIG00006: -3.3037474 -1.6914984 -1.6740588 -0.7678791 -0.6602634 :EIG00011: -0.5031803 -0.5031803 -0.4784793 -0.4681568 -0.4681568 :EIG00016: -0.3797885 -0.2203190 -0.1125611 0.2689649 0.3085203 :EIG00021: 0.3146773 0.3306331 0.3306331 0.3434720 0.3434720 :EIG00026: 0.3572769 0.4007912 0.4063992 0.4063992 0.4521865 :EIG00031: 0.4521865 0.5170768 0.5502205 0.5809355 0.5850654 :EIG00036: 0.5850654 0.6049973 0.7367727 0.7876775 0.8006425 :EIG00041: 0.8006425 0.8124345 0.8750127 0.8801295 0.8893054 :EIG00046: 0.8893054 0.8988215 0.8988215 0.9006372 0.9022848 :EIG00051: 0.9106511 0.9106511 0.9147590 0.9194438 0.9240064 :EIG00056: 0.9240064 0.9550612 0.9734453 1.0000837 1.0323582 :EIG00061: 1.0557578 1.0891931 1.1239621 1.1239621 1.1247897 :EIG00066: 1.1299735 1.1299735 1.2249219 1.2981177 1.2981177 :EIG00071: 1.3101769 1.3895630 1.4508741 1.4508741 1.4801978 :EIG00076: 1.5034236 1.5182830 1.5730825 1.6779365 1.6779365 :EIG00081: 1.7019320 1.7509506 1.7509506 1.9063291 1.9476951 :EIG00086: 1.9476951 1.9626520 1.9909959 1.9909959 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383757 0.448696 2.00000000 :BAN00029: 29 0.400815 0.452683 2.00000000 :BAN00030: 30 0.424923 0.462806 2.00000000 :BAN00031: 31 0.452187 0.477902 2.00000000 :BAN00032: 32 0.464498 0.522989 2.00000000 :BAN00033: 33 0.491573 0.550221 2.00000000 :BAN00034: 34 0.492980 0.585507 1.99851443 :BAN00035: 35 0.521148 0.585507 1.99715644 :BAN00036: 36 0.530430 0.599326 1.77811957 :BAN00037: 37 0.550637 0.708037 0.12084312 :BAN00038: 38 0.552122 0.738339 0.10536645 :BAN00039: 39 0.627638 0.788726 0.00000000 :BAN00040: 40 0.628063 0.800642 0.00000000 :BAN00041: 41 0.791640 0.876857 0.00000000 :BAN00042: 42 0.812435 0.878047 0.00000000 :BAN00043: 43 0.856651 0.884046 0.00000000 Energy to separate low and high energystates: 0.16498 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08373 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65483 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.865968 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3767 6.1070 0.0247 2.0966 4.2801 0.0000 1.2477 1.2968 1.0869 2.4756 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3174 0.4107 6.0166 0.5064 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.740417 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907356 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6885 0.0984 0.0102 0.5639 1.1246 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4305 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4130 1.6707 0.4121 0.0970 0.5001 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.392529 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419056 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0162 0.3698 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.299373 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446588 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3483 0.3606 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.119619 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386303096 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1853896379 = 26.1142218735 sum_i Sigma_oo(i)*n(i)/2= 81.5450834845 *n/2= 81.5156083995 :EORB -0.636530473264 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212714712 Ry :2S 001: 2S -59.140359227 Ry :2PP001: 2P* -50.842299253 Ry :2P 001: 2P -49.924898558 Ry :3S 001: 3S -5.805694505 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.234 0.000 0.000 -400.234 :1S 002: 1S -152.080418675 Ry :2S 002: 2S -11.709603705 Ry :2PP002: 2P* -8.114975471 Ry :2P 002: 2P -8.047660160 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507813119 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.352 0.000 0.000 -791.352 :1S 004: 1S -2844.631939805 Ry :2S 004: 2S -451.616131651 Ry :2PP004: 2P* -425.830433248 Ry :2P 004: 2P -395.465082758 Ry :3S 004: 3S -95.621042073 Ry :3PP004: 3P* -84.755079086 Ry :3P 004: 3P -78.836598118 Ry :3DD004: 3D* -59.814748538 Ry :3D 004: 3D -58.548591280 Ry :4S 004: 4S -18.327188980 Ry :4PP004: 4P* -14.330400403 Ry :4P 004: 4P -13.072663435 Ry :4DD004: 4D* -6.524323576 Ry :4D 004: 4D -6.306220931 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201736 0.000000 14883.119537 14889.321273 :RTO002: 2 12.229491 0.000000 2355.950534 2368.180025 :RTO003: 3 15.205297 0.000000 304.047039 319.252336 :RTO004: 4 321.401270 0.000000 350518.775426 350840.176696 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7220288 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644417 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064253 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190559 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437842 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301713 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665986 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058531 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189266 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435361 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016892 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005161 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001035 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001802 :DIS : CHARGE DISTANCE ( 0.0016892 for atom 1 spin 1) 0.0006222 :BIG check (qbig,qrms,qtot) 0.563D-03 0.629D-03 0.622D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73711 DISTAN 0.0001645 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0004358 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 296 :INFO : Reduction 0.9983 Expected 0.0341 Next 0.0206 All 0.9923 :INFO : Bounds 0.538D-01 0.200D+00 0.486D+01 0.538D-01 :DIRM : MEMORY 8/8 RESCALE 3.903 RED 0.998 PRED 0.034 NEXT 0.021 :INFO : DMIXM and Projections 0.538D-01 0.206D-01 :DIRP : |BROYD|= 0.145D-03 |PRATT|= 0.130D-03 ANGLE= 91.5 DEGREES :DIRB : |BROYD|= 0.224D-03 |PRATT|= 0.992D-03 ANGLE= 84.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301826 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665947 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058451 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189315 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435374 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.544704 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.966 0.000 0.000 48.966 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.565 0.000 0.000 127.565 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.966 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.565 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.966000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.565000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE692:692. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51507E+00 :EFG001: EFG = 1.59743 *10**21 V / m**2 V20 TOT/SRF= 1.38342 -0.07414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79872 0.00000 0.00000 -0.79872 0.00000 0.00000 0.00000 -0.79872 0.00000 0.00000 -0.79872 0.00000 0.00000 0.00000 1.59743 0.00000 0.00000 1.59743 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.47590 *10**21 V / m**2 V20 TOT/SRF= -0.41214 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23795 0.00000 0.00000 0.23795 0.00000 0.00000 0.00000 0.23795 0.00000 0.00000 0.23795 0.00000 0.00000 0.00000 -0.47590 0.00000 0.00000 -0.47590 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66625E+00 :EFG003: EFG = 1.22184 *10**21 V / m**2 V20 TOT/SRF= 1.05814 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61092 0.00000 0.00000 -0.61092 0.00000 0.00000 0.00000 -0.61092 0.00000 0.00000 -0.61092 0.00000 0.00000 0.00000 1.22184 0.00000 0.00000 1.22184 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.12410 *10**21 V / m**2 V20 TOT/SRF= 0.97350 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56205 0.00000 0.00000 -0.56205 0.00000 0.00000 0.00000 -0.56205 0.00000 0.00000 -0.56205 0.00000 0.00000 0.00000 1.12410 0.00000 0.00000 1.12410 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.286 0.000 0.000 449.286 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.629 0.000 0.000 918.629 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686021E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686021E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808390E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808390E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748172E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748172E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125246E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125246E-02 :DEN : DENSITY INTEGRALS = -15949.672503 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22512 -0.39665 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22512 -0.84268 v5,v5c,v5x -1.21114 -0.39665 -0.81449 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35861 1.00381 -0.64520 v5,v5c,v5x 0.35861 1.00381 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187594 -3.3187594 -3.3136547 -3.3136547 -3.3049050 :EIG00006: -3.3037576 -1.6914932 -1.6740538 -0.7678698 -0.6602517 :EIG00011: -0.5031749 -0.5031749 -0.4784748 -0.4681518 -0.4681518 :EIG00016: -0.3797832 -0.2203247 -0.1125677 0.2689672 0.3085154 :EIG00021: 0.3146869 0.3306412 0.3306412 0.3434652 0.3434652 :EIG00026: 0.3572782 0.4007844 0.4063933 0.4063933 0.4521965 :EIG00031: 0.4521965 0.5170687 0.5502136 0.5809296 0.5850580 :EIG00036: 0.5850580 0.6049905 0.7367729 0.7876765 0.8006368 :EIG00041: 0.8006368 0.8124364 0.8750068 0.8801360 0.8893111 :EIG00046: 0.8893111 0.8988263 0.8988263 0.9006422 0.9022886 :EIG00051: 0.9106563 0.9106563 0.9147578 0.9194494 0.9240122 :EIG00056: 0.9240122 0.9550654 0.9734487 1.0000874 1.0323607 :EIG00061: 1.0557626 1.0891929 1.1239622 1.1239622 1.1247924 :EIG00066: 1.1299755 1.1299755 1.2249228 1.2981188 1.2981188 :EIG00071: 1.3101791 1.3895620 1.4508735 1.4508735 1.4801926 :EIG00076: 1.5034188 1.5182805 1.5730844 1.6779352 1.6779352 :EIG00081: 1.7019277 1.7509534 1.7509534 1.9063280 1.9476953 :EIG00086: 1.9476953 1.9626516 1.9909943 1.9909943 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383762 0.448692 2.00000000 :BAN00029: 29 0.400808 0.452689 2.00000000 :BAN00030: 30 0.424929 0.462800 2.00000000 :BAN00031: 31 0.452196 0.477895 2.00000000 :BAN00032: 32 0.464491 0.522980 2.00000000 :BAN00033: 33 0.491569 0.550214 2.00000000 :BAN00034: 34 0.492973 0.585500 1.99851667 :BAN00035: 35 0.521140 0.585500 1.99716189 :BAN00036: 36 0.530424 0.599322 1.77812048 :BAN00037: 37 0.550632 0.708033 0.12083974 :BAN00038: 38 0.552116 0.738339 0.10536123 :BAN00039: 39 0.627631 0.788722 0.00000000 :BAN00040: 40 0.628056 0.800637 0.00000000 :BAN00041: 41 0.791635 0.876863 0.00000000 :BAN00042: 42 0.812436 0.878052 0.00000000 :BAN00043: 43 0.856654 0.884049 0.00000000 Energy to separate low and high energystates: 0.16497 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08373 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65482 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866003 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3767 6.1071 0.0247 2.0966 4.2801 0.0000 1.2477 1.2968 1.0869 2.4756 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3174 0.4107 6.0166 0.5064 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.739236 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907360 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6885 0.0984 0.0102 0.5639 1.1246 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4305 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4130 1.6708 0.4121 0.0970 0.5001 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.392468 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419034 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0162 0.3698 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.299433 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446584 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3484 0.3606 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.119506 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386345977 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1853896379 = 26.1142218735 sum_i Sigma_oo(i)*n(i)/2= 81.5450834845 *n/2= 81.5156083995 :EORB -0.636530473264 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212712233 Ry :2S 001: 2S -59.140362153 Ry :2PP001: 2P* -50.842301388 Ry :2P 001: 2P -49.924900764 Ry :3S 001: 3S -5.805702734 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.307 0.000 0.000 -400.307 :1S 002: 1S -152.080428126 Ry :2S 002: 2S -11.709612795 Ry :2PP002: 2P* -8.114984606 Ry :2P 002: 2P -8.047669293 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507795987 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.097 0.000 0.000 -791.097 :1S 004: 1S -2844.631928406 Ry :2S 004: 2S -451.616121142 Ry :2PP004: 2P* -425.830422540 Ry :2P 004: 2P -395.465072119 Ry :3S 004: 3S -95.621033377 Ry :3PP004: 3P* -84.755070298 Ry :3P 004: 3P -78.836589427 Ry :3DD004: 3D* -59.814739589 Ry :3D 004: 3D -58.548582365 Ry :4S 004: 4S -18.327182304 Ry :4PP004: 4P* -14.330393780 Ry :4P 004: 4P -13.072656897 Ry :4DD004: 4D* -6.524317182 Ry :4D 004: 4D -6.306214564 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201745 0.000000 14883.119461 14889.321207 :RTO002: 2 12.229532 0.000000 2355.950475 2368.180006 :RTO003: 3 15.205269 0.000000 304.047034 319.252304 :RTO004: 4 321.401235 0.000000 350518.775216 350840.176451 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7220011 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644773 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064293 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190341 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437802 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301826 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665947 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058451 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189315 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435374 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016564 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005279 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000801 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001771 :DIS : CHARGE DISTANCE ( 0.0016564 for atom 1 spin 1) 0.0006104 :BIG check (qbig,qrms,qtot) 0.552D-03 0.618D-03 0.610D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73712 DISTAN 0.0001649 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0004288 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 297 :INFO : Reduction 0.9932 Expected 0.0206 Next 0.0202 All 0.9841 :INFO : Bounds 0.547D-01 0.200D+00 0.495D+01 0.547D-01 :DIRM : MEMORY 8/8 RESCALE 4.013 RED 0.993 PRED 0.021 NEXT 0.020 :INFO : DMIXM and Projections 0.547D-01 0.202D-01 :DIRP : |BROYD|= 0.270D-04 |PRATT|= 0.136D-03 ANGLE= 89.7 DEGREES :DIRB : |BROYD|= 0.443D-04 |PRATT|= 0.992D-03 ANGLE= 82.5 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301844 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665941 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058439 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189317 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435380 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.544712 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.979 0.000 0.000 48.979 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.532 0.000 0.000 127.532 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.979 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.532 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.979000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.532000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE693:693. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51507E+00 :EFG001: EFG = 1.59692 *10**21 V / m**2 V20 TOT/SRF= 1.38297 -0.07414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79846 0.00000 0.00000 -0.79846 0.00000 0.00000 0.00000 -0.79846 0.00000 0.00000 -0.79846 0.00000 0.00000 0.00000 1.59692 0.00000 0.00000 1.59692 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.47612 *10**21 V / m**2 V20 TOT/SRF= -0.41233 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23806 0.00000 0.00000 0.23806 0.00000 0.00000 0.00000 0.23806 0.00000 0.00000 0.23806 0.00000 0.00000 0.00000 -0.47612 0.00000 0.00000 -0.47612 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66625E+00 :EFG003: EFG = 1.22183 *10**21 V / m**2 V20 TOT/SRF= 1.05813 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61091 0.00000 0.00000 -0.61091 0.00000 0.00000 0.00000 -0.61091 0.00000 0.00000 -0.61091 0.00000 0.00000 0.00000 1.22183 0.00000 0.00000 1.22183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.12380 *10**21 V / m**2 V20 TOT/SRF= 0.97324 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56190 0.00000 0.00000 -0.56190 0.00000 0.00000 0.00000 -0.56190 0.00000 0.00000 -0.56190 0.00000 0.00000 0.00000 1.12380 0.00000 0.00000 1.12380 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.302 0.000 0.000 449.302 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.573 0.000 0.000 918.573 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686049E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686049E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808317E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808317E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748156E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748156E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125249E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125249E-02 :DEN : DENSITY INTEGRALS = -15949.672696 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22512 -0.39665 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22512 -0.84268 v5,v5c,v5x -1.21114 -0.39665 -0.81449 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35861 1.00381 -0.64520 v5,v5c,v5x 0.35861 1.00381 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187603 -3.3187603 -3.3136556 -3.3136556 -3.3049057 :EIG00006: -3.3037583 -1.6914921 -1.6740527 -0.7678686 -0.6602502 :EIG00011: -0.5031739 -0.5031739 -0.4784738 -0.4681508 -0.4681508 :EIG00016: -0.3797823 -0.2203255 -0.1125687 0.2689675 0.3085147 :EIG00021: 0.3146882 0.3306422 0.3306422 0.3434644 0.3434644 :EIG00026: 0.3572783 0.4007833 0.4063925 0.4063925 0.4521977 :EIG00031: 0.4521977 0.5170680 0.5502126 0.5809291 0.5850573 :EIG00036: 0.5850573 0.6049895 0.7367729 0.7876766 0.8006362 :EIG00041: 0.8006362 0.8124370 0.8750059 0.8801375 0.8893124 :EIG00046: 0.8893124 0.8988275 0.8988275 0.9006434 0.9022896 :EIG00051: 0.9106576 0.9106576 0.9147578 0.9194506 0.9240136 :EIG00056: 0.9240136 0.9550662 0.9734496 1.0000881 1.0323614 :EIG00061: 1.0557635 1.0891930 1.1239623 1.1239623 1.1247928 :EIG00066: 1.1299759 1.1299759 1.2249230 1.2981191 1.2981191 :EIG00071: 1.3101796 1.3895619 1.4508735 1.4508735 1.4801919 :EIG00076: 1.5034182 1.5182801 1.5730848 1.6779352 1.6779352 :EIG00081: 1.7019271 1.7509539 1.7509539 1.9063280 1.9476953 :EIG00086: 1.9476953 1.9626516 1.9909941 1.9909941 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383763 0.448691 2.00000000 :BAN00029: 29 0.400807 0.452690 2.00000000 :BAN00030: 30 0.424930 0.462799 2.00000000 :BAN00031: 31 0.452198 0.477894 2.00000000 :BAN00032: 32 0.464490 0.522980 2.00000000 :BAN00033: 33 0.491568 0.550213 2.00000000 :BAN00034: 34 0.492972 0.585500 1.99851701 :BAN00035: 35 0.521139 0.585500 1.99716269 :BAN00036: 36 0.530423 0.599321 1.77811896 :BAN00037: 37 0.550631 0.708032 0.12083999 :BAN00038: 38 0.552116 0.738338 0.10536134 :BAN00039: 39 0.627630 0.788722 0.00000000 :BAN00040: 40 0.628055 0.800636 0.00000000 :BAN00041: 41 0.791634 0.876865 0.00000000 :BAN00042: 42 0.812437 0.878053 0.00000000 :BAN00043: 43 0.856654 0.884050 0.00000000 Energy to separate low and high energystates: 0.16497 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08372 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65482 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866006 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3767 6.1071 0.0247 2.0966 4.2801 0.0000 1.2477 1.2968 1.0869 2.4756 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3174 0.4107 6.0166 0.5064 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.739244 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907361 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6885 0.0984 0.0102 0.5639 1.1246 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4305 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4130 1.6708 0.4121 0.0970 0.5001 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.392462 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419032 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0162 0.3698 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.299444 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446583 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3484 0.3606 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.119479 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386342861 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1853896379 = 26.1142218735 sum_i Sigma_oo(i)*n(i)/2= 81.5450834845 *n/2= 81.5156083995 :EORB -0.636530473264 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212710458 Ry :2S 001: 2S -59.140361454 Ry :2PP001: 2P* -50.842300523 Ry :2P 001: 2P -49.924899915 Ry :3S 001: 3S -5.805703544 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.321 0.000 0.000 -400.321 :1S 002: 1S -152.080429364 Ry :2S 002: 2S -11.709614044 Ry :2PP002: 2P* -8.114985858 Ry :2P 002: 2P -8.047670545 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507794288 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.047 0.000 0.000 -791.047 :1S 004: 1S -2844.631925695 Ry :2S 004: 2S -451.616118589 Ry :2PP004: 2P* -425.830419950 Ry :2P 004: 2P -395.465069542 Ry :3S 004: 3S -95.621031181 Ry :3PP004: 3P* -84.755068083 Ry :3P 004: 3P -78.836587233 Ry :3DD004: 3D* -59.814737341 Ry :3D 004: 3D -58.548580124 Ry :4S 004: 4S -18.327180619 Ry :4PP004: 4P* -14.330392112 Ry :4P 004: 4P -13.072655256 Ry :4DD004: 4D* -6.524315589 Ry :4D 004: 4D -6.306212980 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201747 0.000000 14883.119439 14889.321185 :RTO002: 2 12.229538 0.000000 2355.950460 2368.179998 :RTO003: 3 15.205268 0.000000 304.047034 319.252302 :RTO004: 4 321.401208 0.000000 350518.775185 350840.176394 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7219985 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644803 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064307 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190324 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437789 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301844 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665941 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058439 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189317 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435380 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016537 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005305 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000784 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001759 :DIS : CHARGE DISTANCE ( 0.0016537 for atom 1 spin 1) 0.0006096 :BIG check (qbig,qrms,qtot) 0.551D-03 0.618D-03 0.610D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73713 DISTAN 0.0001650 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0004282 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 298 :INFO : Reduction 0.9995 Expected 0.0202 Next 0.0190 All 0.9988 :INFO : Bounds 0.547D-01 0.200D+00 0.527D+01 0.547D-01 :DIRM : MEMORY 8/8 RESCALE 4.136 RED 1.000 PRED 0.020 NEXT 0.019 :INFO : DMIXM and Projections 0.547D-01 0.190D-01 :DIRP : |BROYD|= 0.579D-04 |PRATT|= 0.140D-03 ANGLE= 89.9 DEGREES :DIRB : |BROYD|= 0.936D-04 |PRATT|= 0.993D-03 ANGLE= 82.5 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301862 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665938 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058429 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189306 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435396 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.544713 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.981 0.000 0.000 48.981 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.526 0.000 0.000 127.526 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.981 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.526 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.981000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.526000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE694:694. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51507E+00 :EFG001: EFG = 1.59510 *10**21 V / m**2 V20 TOT/SRF= 1.38140 -0.07414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79755 0.00000 0.00000 -0.79755 0.00000 0.00000 0.00000 -0.79755 0.00000 0.00000 -0.79755 0.00000 0.00000 0.00000 1.59510 0.00000 0.00000 1.59510 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.47656 *10**21 V / m**2 V20 TOT/SRF= -0.41271 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23828 0.00000 0.00000 0.23828 0.00000 0.00000 0.00000 0.23828 0.00000 0.00000 0.23828 0.00000 0.00000 0.00000 -0.47656 0.00000 0.00000 -0.47656 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66625E+00 :EFG003: EFG = 1.22175 *10**21 V / m**2 V20 TOT/SRF= 1.05806 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61087 0.00000 0.00000 -0.61087 0.00000 0.00000 0.00000 -0.61087 0.00000 0.00000 -0.61087 0.00000 0.00000 0.00000 1.22175 0.00000 0.00000 1.22175 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.12334 *10**21 V / m**2 V20 TOT/SRF= 0.97284 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56167 0.00000 0.00000 -0.56167 0.00000 0.00000 0.00000 -0.56167 0.00000 0.00000 -0.56167 0.00000 0.00000 0.00000 1.12334 0.00000 0.00000 1.12334 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.331 0.000 0.000 449.331 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.467 0.000 0.000 918.467 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686164E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686164E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808171E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808171E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748125E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748125E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125253E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125253E-02 :DEN : DENSITY INTEGRALS = -15949.673183 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22512 -0.39665 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22512 -0.84268 v5,v5c,v5x -1.21114 -0.39665 -0.81449 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35861 1.00381 -0.64520 v5,v5c,v5x 0.35861 1.00381 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187607 -3.3187607 -3.3136560 -3.3136560 -3.3049044 :EIG00006: -3.3037570 -1.6914903 -1.6740509 -0.7678680 -0.6602500 :EIG00011: -0.5031723 -0.5031723 -0.4784722 -0.4681492 -0.4681492 :EIG00016: -0.3797811 -0.2203260 -0.1125693 0.2689675 0.3085146 :EIG00021: 0.3146887 0.3306427 0.3306427 0.3434644 0.3434644 :EIG00026: 0.3572783 0.4007825 0.4063923 0.4063923 0.4521981 :EIG00031: 0.4521981 0.5170687 0.5502119 0.5809297 0.5850576 :EIG00036: 0.5850576 0.6049888 0.7367731 0.7876774 0.8006363 :EIG00041: 0.8006363 0.8124382 0.8750055 0.8801399 0.8893148 :EIG00046: 0.8893148 0.8988298 0.8988298 0.9006458 0.9022916 :EIG00051: 0.9106601 0.9106601 0.9147583 0.9194529 0.9240161 :EIG00056: 0.9240161 0.9550673 0.9734517 1.0000892 1.0323630 :EIG00061: 1.0557649 1.0891936 1.1239626 1.1239626 1.1247934 :EIG00066: 1.1299767 1.1299767 1.2249235 1.2981195 1.2981195 :EIG00071: 1.3101803 1.3895621 1.4508737 1.4508737 1.4801917 :EIG00076: 1.5034181 1.5182801 1.5730855 1.6779355 1.6779355 :EIG00081: 1.7019268 1.7509543 1.7509543 1.9063284 1.9476955 :EIG00086: 1.9476955 1.9626521 1.9909945 1.9909945 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383763 0.448691 2.00000000 :BAN00029: 29 0.400806 0.452690 2.00000000 :BAN00030: 30 0.424930 0.462799 2.00000000 :BAN00031: 31 0.452198 0.477894 2.00000000 :BAN00032: 32 0.464490 0.522981 2.00000000 :BAN00033: 33 0.491568 0.550212 2.00000000 :BAN00034: 34 0.492972 0.585500 1.99851749 :BAN00035: 35 0.521139 0.585500 1.99716369 :BAN00036: 36 0.530423 0.599322 1.77812264 :BAN00037: 37 0.550631 0.708032 0.12084287 :BAN00038: 38 0.552116 0.738339 0.10536427 :BAN00039: 39 0.627629 0.788722 0.00000000 :BAN00040: 40 0.628055 0.800636 0.00000000 :BAN00041: 41 0.791635 0.876867 0.00000000 :BAN00042: 42 0.812438 0.878055 0.00000000 :BAN00043: 43 0.856656 0.884052 0.00000000 Energy to separate low and high energystates: 0.16497 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08373 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65482 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866004 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3767 6.1071 0.0247 2.0966 4.2801 0.0000 1.2477 1.2968 1.0869 2.4756 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3174 0.4107 6.0166 0.5064 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.739675 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907364 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6886 0.0984 0.0102 0.5639 1.1246 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4305 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4130 1.6708 0.4121 0.0970 0.5001 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.392463 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419035 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0162 0.3698 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.299462 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446580 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3484 0.3606 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.119397 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386312409 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1853896379 = 26.1142218735 sum_i Sigma_oo(i)*n(i)/2= 81.5450834845 *n/2= 81.5156083995 :EORB -0.636530473264 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212705369 Ry :2S 001: 2S -59.140358277 Ry :2PP001: 2P* -50.842297045 Ry :2P 001: 2P -49.924896465 Ry :3S 001: 3S -5.805703279 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.351 0.000 0.000 -400.351 :1S 002: 1S -152.080429406 Ry :2S 002: 2S -11.709614416 Ry :2PP002: 2P* -8.114986214 Ry :2P 002: 2P -8.047670903 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507795152 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.947 0.000 0.000 -790.947 :1S 004: 1S -2844.631920137 Ry :2S 004: 2S -451.616113294 Ry :2PP004: 2P* -425.830414591 Ry :2P 004: 2P -395.465064206 Ry :3S 004: 3S -95.621026592 Ry :3PP004: 3P* -84.755063456 Ry :3P 004: 3P -78.836582650 Ry :3DD004: 3D* -59.814732645 Ry :3D 004: 3D -58.548575442 Ry :4S 004: 4S -18.327177240 Ry :4PP004: 4P* -14.330388781 Ry :4P 004: 4P -13.072651994 Ry :4DD004: 4D* -6.524312457 Ry :4D 004: 4D -6.306209870 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201745 0.000000 14883.119399 14889.321144 :RTO002: 2 12.229543 0.000000 2355.950424 2368.179967 :RTO003: 3 15.205272 0.000000 304.047035 319.252307 :RTO004: 4 321.401127 0.000000 350518.775186 350840.176313 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7219990 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644778 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064336 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190351 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437756 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301862 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665938 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058429 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189306 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435396 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016551 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005347 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000817 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001730 :DIS : CHARGE DISTANCE ( 0.0016551 for atom 1 spin 1) 0.0006111 :BIG check (qbig,qrms,qtot) 0.552D-03 0.619D-03 0.611D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73716 DISTAN 0.0001652 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0004287 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 299 :INFO : Reduction 1.0014 Expected 0.0190 Next 0.0227 All 1.0011 :INFO : Bounds 0.547D-01 0.200D+00 0.441D+01 0.547D-01 :DIRM : MEMORY 8/8 RESCALE 4.273 RED 1.001 PRED 0.019 NEXT 0.023 :INFO : DMIXM and Projections 0.547D-01 0.227D-01 :DIRP : |BROYD|= 0.458D-04 |PRATT|= 0.145D-03 ANGLE= 77.4 DEGREES :DIRB : |BROYD|= 0.171D-03 |PRATT|= 0.993D-03 ANGLE= 86.6 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301900 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665924 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058434 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189308 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435384 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.544713 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.980 0.000 0.000 48.980 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.520 0.000 0.000 127.520 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.980 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.520 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.980000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.520000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE695:695. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51507E+00 :EFG001: EFG = 1.59442 *10**21 V / m**2 V20 TOT/SRF= 1.38080 -0.07415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79721 0.00000 0.00000 -0.79721 0.00000 0.00000 0.00000 -0.79721 0.00000 0.00000 -0.79721 0.00000 0.00000 0.00000 1.59442 0.00000 0.00000 1.59442 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.47676 *10**21 V / m**2 V20 TOT/SRF= -0.41288 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23838 0.00000 0.00000 0.23838 0.00000 0.00000 0.00000 0.23838 0.00000 0.00000 0.23838 0.00000 0.00000 0.00000 -0.47676 0.00000 0.00000 -0.47676 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66625E+00 :EFG003: EFG = 1.22175 *10**21 V / m**2 V20 TOT/SRF= 1.05807 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61088 0.00000 0.00000 -0.61088 0.00000 0.00000 0.00000 -0.61088 0.00000 0.00000 -0.61088 0.00000 0.00000 0.00000 1.22175 0.00000 0.00000 1.22175 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.12301 *10**21 V / m**2 V20 TOT/SRF= 0.97256 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56151 0.00000 0.00000 -0.56151 0.00000 0.00000 0.00000 -0.56151 0.00000 0.00000 -0.56151 0.00000 0.00000 0.00000 1.12301 0.00000 0.00000 1.12301 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.368 0.000 0.000 449.368 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.517 0.000 0.000 918.517 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686101E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686101E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808142E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808142E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748119E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748119E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125265E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125265E-02 :DEN : DENSITY INTEGRALS = -15949.673074 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22512 -0.39666 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22512 -0.84268 v5,v5c,v5x -1.21114 -0.39666 -0.81449 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35861 1.00381 -0.64520 v5,v5c,v5x 0.35861 1.00381 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187626 -3.3187626 -3.3136579 -3.3136579 -3.3049047 :EIG00006: -3.3037573 -1.6914905 -1.6740511 -0.7678677 -0.6602496 :EIG00011: -0.5031724 -0.5031724 -0.4784723 -0.4681493 -0.4681493 :EIG00016: -0.3797812 -0.2203268 -0.1125696 0.2689673 0.3085146 :EIG00021: 0.3146891 0.3306429 0.3306429 0.3434637 0.3434637 :EIG00026: 0.3572779 0.4007803 0.4063915 0.4063915 0.4521984 :EIG00031: 0.4521984 0.5170686 0.5502100 0.5809299 0.5850566 :EIG00036: 0.5850566 0.6049865 0.7367734 0.7876774 0.8006361 :EIG00041: 0.8006361 0.8124384 0.8750042 0.8801394 0.8893143 :EIG00046: 0.8893143 0.8988294 0.8988294 0.9006453 0.9022913 :EIG00051: 0.9106595 0.9106595 0.9147581 0.9194525 0.9240156 :EIG00056: 0.9240156 0.9550675 0.9734510 1.0000893 1.0323629 :EIG00061: 1.0557650 1.0891933 1.1239624 1.1239624 1.1247939 :EIG00066: 1.1299765 1.1299765 1.2249235 1.2981196 1.2981196 :EIG00071: 1.3101804 1.3895621 1.4508735 1.4508735 1.4801909 :EIG00076: 1.5034177 1.5182803 1.5730857 1.6779352 1.6779352 :EIG00081: 1.7019261 1.7509544 1.7509544 1.9063286 1.9476957 :EIG00086: 1.9476957 1.9626520 1.9909943 1.9909943 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383763 0.448691 2.00000000 :BAN00029: 29 0.400804 0.452690 2.00000000 :BAN00030: 30 0.424930 0.462799 2.00000000 :BAN00031: 31 0.452198 0.477892 2.00000000 :BAN00032: 32 0.464489 0.522980 2.00000000 :BAN00033: 33 0.491568 0.550210 2.00000000 :BAN00034: 34 0.492971 0.585499 1.99851847 :BAN00035: 35 0.521138 0.585499 1.99716603 :BAN00036: 36 0.530422 0.599322 1.77810561 :BAN00037: 37 0.550630 0.708032 0.12084442 :BAN00038: 38 0.552115 0.738339 0.10536546 :BAN00039: 39 0.627628 0.788722 0.00000000 :BAN00040: 40 0.628053 0.800636 0.00000000 :BAN00041: 41 0.791635 0.876866 0.00000000 :BAN00042: 42 0.812438 0.878055 0.00000000 :BAN00043: 43 0.856656 0.884052 0.00000000 Energy to separate low and high energystates: 0.16497 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08373 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65482 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866013 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3767 6.1071 0.0247 2.0966 4.2801 0.0000 1.2477 1.2968 1.0869 2.4756 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2711 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3174 0.4107 6.0167 0.5064 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.740032 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907361 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6885 0.0984 0.0102 0.5639 1.1246 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4305 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4130 1.6707 0.4121 0.0970 0.5001 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.392401 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419034 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0162 0.3698 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.299463 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446580 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3484 0.3606 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.119443 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386348083 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1853896379 = 26.1142218735 sum_i Sigma_oo(i)*n(i)/2= 81.5450834845 *n/2= 81.5156083995 :EORB -0.636530473264 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212703636 Ry :2S 001: 2S -59.140357907 Ry :2PP001: 2P* -50.842296474 Ry :2P 001: 2P -49.924895912 Ry :3S 001: 3S -5.805704643 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.382 0.000 0.000 -400.382 :1S 002: 1S -152.080428508 Ry :2S 002: 2S -11.709613798 Ry :2PP002: 2P* -8.114985580 Ry :2P 002: 2P -8.047670270 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507794411 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.990 0.000 0.000 -790.990 :1S 004: 1S -2844.631921432 Ry :2S 004: 2S -451.616114556 Ry :2PP004: 2P* -425.830415859 Ry :2P 004: 2P -395.465065471 Ry :3S 004: 3S -95.621027795 Ry :3PP004: 3P* -84.755064664 Ry :3P 004: 3P -78.836583852 Ry :3DD004: 3D* -59.814733857 Ry :3D 004: 3D -58.548576653 Ry :4S 004: 4S -18.327178186 Ry :4PP004: 4P* -14.330389709 Ry :4P 004: 4P -13.072652898 Ry :4DD004: 4D* -6.524313308 Ry :4D 004: 4D -6.306210713 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201748 0.000000 14883.119367 14889.321115 :RTO002: 2 12.229541 0.000000 2355.950407 2368.179947 :RTO003: 3 15.205271 0.000000 304.047035 319.252305 :RTO004: 4 321.401160 0.000000 350518.775237 350840.176397 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7219880 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644869 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064307 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190338 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437760 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301900 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665924 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058434 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189308 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435384 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016469 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005321 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000804 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001739 :DIS : CHARGE DISTANCE ( 0.0016469 for atom 1 spin 1) 0.0006083 :BIG check (qbig,qrms,qtot) 0.549D-03 0.616D-03 0.608D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73715 DISTAN 0.0001641 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0004270 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.535D+01 :INFO : Number of Memory Steps 8 Skipping 300 :INFO : Reduction 0.9944 Expected 0.0227 Next 0.7547 All 0.9959 :INFO : Bounds 0.549D-01 0.200D+00 0.133D+00 0.549D-01 :DIRM : MEMORY 8/8 RESCALE 5.346 RED 0.994 PRED 0.023 NEXT 0.755 :INFO : DMIXM and Projections 0.549D-01 0.755D+00 :DIRP : |BROYD|= 0.287D-02 |PRATT|= 0.181D-03 ANGLE= 94.7 DEGREES :DIRB : |BROYD|= 0.484D-02 |PRATT|= 0.999D-03 ANGLE= 82.1 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305188 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664476 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057764 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189923 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435243 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.544714 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.986 0.000 0.000 48.986 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.527 0.000 0.000 127.527 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.986 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.527 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.986000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.527000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE696:696. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51494E+00 :EFG001: EFG = 1.58784 *10**21 V / m**2 V20 TOT/SRF= 1.37511 -0.07423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79392 0.00000 0.00000 -0.79392 0.00000 0.00000 0.00000 -0.79392 0.00000 0.00000 -0.79392 0.00000 0.00000 0.00000 1.58784 0.00000 0.00000 1.58784 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33851E+00 :EFG002: EFG = -0.49676 *10**21 V / m**2 V20 TOT/SRF= -0.43020 -0.05052 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24838 0.00000 0.00000 0.24838 0.00000 0.00000 0.00000 0.24838 0.00000 0.00000 0.24838 0.00000 0.00000 0.00000 -0.49676 0.00000 0.00000 -0.49676 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66636E+00 :EFG003: EFG = 1.22156 *10**21 V / m**2 V20 TOT/SRF= 1.05790 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61078 0.00000 0.00000 -0.61078 0.00000 0.00000 0.00000 -0.61078 0.00000 0.00000 -0.61078 0.00000 0.00000 0.00000 1.22156 0.00000 0.00000 1.22156 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10428E+00 :EFG004: EFG = 1.09684 *10**21 V / m**2 V20 TOT/SRF= 0.94989 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54842 0.00000 0.00000 -0.54842 0.00000 0.00000 0.00000 -0.54842 0.00000 0.00000 -0.54842 0.00000 0.00000 0.00000 1.09684 0.00000 0.00000 1.09684 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 451.339 0.000 0.000 451.339 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.792 0.000 0.000 916.792 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684687E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684687E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2802149E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2802149E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747273E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747273E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125718E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125718E-02 :DEN : DENSITY INTEGRALS = -15949.669498 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22523 -0.39683 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61744 0.22523 -0.84268 v5,v5c,v5x -1.21129 -0.39683 -0.81445 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00381 -0.64520 v5,v5c,v5x 0.35862 1.00381 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190025 -3.3190025 -3.3138983 -3.3138983 -3.3052000 :EIG00006: -3.3040528 -1.6914290 -1.6739928 -0.7677422 -0.6600909 :EIG00011: -0.5031041 -0.5031041 -0.4784178 -0.4680865 -0.4680865 :EIG00016: -0.3797166 -0.2204194 -0.1126636 0.2689846 0.3084241 :EIG00021: 0.3148229 0.3307499 0.3307499 0.3433052 0.3433052 :EIG00026: 0.3572678 0.4005798 0.4062689 0.4062689 0.4523254 :EIG00031: 0.4523254 0.5168581 0.5499936 0.5807845 0.5848547 :EIG00036: 0.5848547 0.6047635 0.7367782 0.7876399 0.8005056 :EIG00041: 0.8005056 0.8124584 0.8748508 0.8802074 0.8893720 :EIG00046: 0.8893720 0.8988778 0.8988778 0.9006953 0.9023315 :EIG00051: 0.9107092 0.9107092 0.9147287 0.9195115 0.9240702 :EIG00056: 0.9240702 0.9551286 0.9734649 1.0001390 1.0323783 :EIG00061: 1.0558301 1.0891680 1.1239589 1.1239589 1.1248395 :EIG00066: 1.1299928 1.1299928 1.2249277 1.2981311 1.2981311 :EIG00071: 1.3101992 1.3895426 1.4508633 1.4508633 1.4800845 :EIG00076: 1.5033453 1.5182499 1.5731188 1.6778955 1.6778955 :EIG00081: 1.7018448 1.7509911 1.7509911 1.9063050 1.9476984 :EIG00086: 1.9476984 1.9626354 1.9909600 1.9909600 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383811 0.448581 2.00000000 :BAN00029: 29 0.400603 0.452773 2.00000000 :BAN00030: 30 0.424998 0.462614 2.00000000 :BAN00031: 31 0.452325 0.477686 2.00000000 :BAN00032: 32 0.464300 0.522766 2.00000000 :BAN00033: 33 0.491445 0.549994 2.00000000 :BAN00034: 34 0.492764 0.585303 1.99859917 :BAN00035: 35 0.520921 0.585303 1.99735588 :BAN00036: 36 0.530235 0.599207 1.77801998 :BAN00037: 37 0.550499 0.707929 0.12078390 :BAN00038: 38 0.551967 0.738327 0.10524106 :BAN00039: 39 0.627407 0.788628 0.00000000 :BAN00040: 40 0.627833 0.800506 0.00000000 :BAN00041: 41 0.791514 0.876928 0.00000000 :BAN00042: 42 0.812458 0.878101 0.00000000 :BAN00043: 43 0.856670 0.884082 0.00000000 Energy to separate low and high energystates: 0.16484 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08358 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65465 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867435 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3767 6.1085 0.0247 2.0966 4.2801 0.0000 1.2480 1.2968 1.0870 2.4767 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1327 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3174 0.4107 6.0180 0.5062 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.715417 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907114 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6883 0.0984 0.0102 0.5638 1.1245 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1474 0.0178 -0.3344 0.0014 -1.4303 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4130 1.6705 0.4121 0.0970 0.4999 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.389000 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418707 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4928 0.0472 0.0133 1.4798 3.0129 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6648 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3114 0.3253 0.0161 0.3697 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.300141 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446467 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3810 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0939 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4829 0.0204 -0.5300 0.0062 -0.5544 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2882 0.3483 0.3606 0.3463 0.1566 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.120426 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.390607457 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1853896379 = 26.1142218735 sum_i Sigma_oo(i)*n(i)/2= 81.5450834845 *n/2= 81.5156083995 :EORB -0.636530473264 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212854293 Ry :2S 001: 2S -59.140595331 Ry :2PP001: 2P* -50.842522248 Ry :2P 001: 2P -49.925122721 Ry :3S 001: 3S -5.805968756 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.988 0.000 0.000 -401.988 :1S 002: 1S -152.080511145 Ry :2S 002: 2S -11.709703067 Ry :2PP002: 2P* -8.115074535 Ry :2P 002: 2P -8.047759256 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507570494 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.458 0.000 0.000 -789.458 :1S 004: 1S -2844.631814619 Ry :2S 004: 2S -451.616019947 Ry :2PP004: 2P* -425.830318506 Ry :2P 004: 2P -395.464969077 Ry :3S 004: 3S -95.620956456 Ry :3PP004: 3P* -84.754992194 Ry :3P 004: 3P -78.836512481 Ry :3DD004: 3D* -59.814659393 Ry :3D 004: 3D -58.548502597 Ry :4S 004: 4S -18.327123005 Ry :4PP004: 4P* -14.330334510 Ry :4P 004: 4P -13.072597931 Ry :4DD004: 4D* -6.524258239 Ry :4D 004: 4D -6.306155688 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202088 0.000000 14883.119403 14889.321491 :RTO002: 2 12.229859 0.000000 2355.949406 2368.179266 :RTO003: 3 15.204911 0.000000 304.046976 319.251887 :RTO004: 4 321.401350 0.000000 350518.772780 350840.174131 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7205204 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659088 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9061829 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187073 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436625 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305188 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664476 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057764 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189923 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435243 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004650 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003809 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002724 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001088 :DIS : CHARGE DISTANCE ( 0.0004650 for atom 1 spin 1) 0.0003068 :BIG check (qbig,qrms,qtot) 0.155D-03 0.236D-03 0.307D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73696 DISTAN 0.0002174 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002423 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.502D+01 :INFO : Number of Memory Steps 8 Skipping 301 :INFO : Reduction 1.0194 Expected 0.7547 Next 0.9222 All 0.6029 :INFO : Bounds 0.911D-01 0.200D+00 0.108D+00 0.911D-01 :DIRM : MEMORY 8/8 RESCALE 5.018 RED 1.019 PRED 0.755 NEXT 0.922 :INFO : DMIXM and Projections 0.911D-01 0.922D+00 :DIRP : |BROYD|= 0.173D-02 |PRATT|= 0.373D-03 ANGLE= 37.4 DEGREES :DIRB : |BROYD|= 0.268D-02 |PRATT|= 0.997D-03 ANGLE= 43.5 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305432 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663887 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058464 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189674 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435259 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.545005 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.351 0.000 0.000 49.351 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.334 0.000 0.000 127.334 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.351 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.334 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.351000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.334000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE697:697. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51491E+00 :EFG001: EFG = 1.61355 *10**21 V / m**2 V20 TOT/SRF= 1.39738 -0.07429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80678 0.00000 0.00000 -0.80678 0.00000 0.00000 0.00000 -0.80678 0.00000 0.00000 -0.80678 0.00000 0.00000 0.00000 1.61355 0.00000 0.00000 1.61355 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33853E+00 :EFG002: EFG = -0.48533 *10**21 V / m**2 V20 TOT/SRF= -0.42031 -0.05046 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24267 0.00000 0.00000 0.24267 0.00000 0.00000 0.00000 0.24267 0.00000 0.00000 0.24267 0.00000 0.00000 0.00000 -0.48533 0.00000 0.00000 -0.48533 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66634E+00 :EFG003: EFG = 1.22367 *10**21 V / m**2 V20 TOT/SRF= 1.05973 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61183 0.00000 0.00000 -0.61183 0.00000 0.00000 0.00000 -0.61183 0.00000 0.00000 -0.61183 0.00000 0.00000 0.00000 1.22367 0.00000 0.00000 1.22367 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10428E+00 :EFG004: EFG = 1.10782 *10**21 V / m**2 V20 TOT/SRF= 0.95940 0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55391 0.00000 0.00000 -0.55391 0.00000 0.00000 0.00000 -0.55391 0.00000 0.00000 -0.55391 0.00000 0.00000 0.00000 1.10782 0.00000 0.00000 1.10782 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.892 0.000 0.000 450.892 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.364 0.000 0.000 919.364 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682286E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682286E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806209E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806209E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747804E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747804E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125528E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125528E-02 :DEN : DENSITY INTEGRALS = -15949.662812 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22521 -0.39686 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61746 0.22521 -0.84268 v5,v5c,v5x -1.21133 -0.39686 -0.81447 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00381 -0.64520 v5,v5c,v5x 0.35860 1.00381 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190541 -3.3190541 -3.3139499 -3.3139499 -3.3052365 :EIG00006: -3.3040893 -1.6914367 -1.6739992 -0.7677715 -0.6601328 :EIG00011: -0.5031110 -0.5031110 -0.4784269 -0.4680911 -0.4680911 :EIG00016: -0.3797345 -0.2204216 -0.1126537 0.2689630 0.3084165 :EIG00021: 0.3147923 0.3307230 0.3307230 0.3432891 0.3432891 :EIG00026: 0.3572403 0.4005311 0.4062582 0.4062582 0.4522884 :EIG00031: 0.4522884 0.5168313 0.5499454 0.5807665 0.5848223 :EIG00036: 0.5848223 0.6047095 0.7367721 0.7876380 0.8004974 :EIG00041: 0.8004974 0.8124593 0.8748285 0.8801923 0.8893616 :EIG00046: 0.8893616 0.8988688 0.8988688 0.9006888 0.9023237 :EIG00051: 0.9106978 0.9106978 0.9147250 0.9194984 0.9240580 :EIG00056: 0.9240580 0.9551274 0.9734492 1.0001324 1.0323675 :EIG00061: 1.0558250 1.0891554 1.1239506 1.1239506 1.1248303 :EIG00066: 1.1299821 1.1299821 1.2249165 1.2981245 1.2981245 :EIG00071: 1.3101883 1.3895404 1.4508592 1.4508592 1.4800756 :EIG00076: 1.5033501 1.5182473 1.5731143 1.6778811 1.6778811 :EIG00081: 1.7018378 1.7509792 1.7509792 1.9063010 1.9476950 :EIG00086: 1.9476950 1.9626258 1.9909570 1.9909570 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383781 0.448554 2.00000000 :BAN00029: 29 0.400555 0.452739 2.00000000 :BAN00030: 30 0.424966 0.462581 2.00000000 :BAN00031: 31 0.452288 0.477643 2.00000000 :BAN00032: 32 0.464268 0.522737 2.00000000 :BAN00033: 33 0.491426 0.549945 2.00000000 :BAN00034: 34 0.492726 0.585271 1.99861800 :BAN00035: 35 0.520882 0.585271 1.99739793 :BAN00036: 36 0.530205 0.599190 1.77795584 :BAN00037: 37 0.550475 0.707915 0.12078921 :BAN00038: 38 0.551941 0.738318 0.10523902 :BAN00039: 39 0.627364 0.788622 0.00000000 :BAN00040: 40 0.627790 0.800497 0.00000000 :BAN00041: 41 0.791507 0.876915 0.00000000 :BAN00042: 42 0.812459 0.878089 0.00000000 :BAN00043: 43 0.856666 0.884075 0.00000000 Energy to separate low and high energystates: 0.16483 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08356 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65466 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868309 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3767 6.1095 0.0247 2.0966 4.2801 0.0000 1.2472 1.2984 1.0867 2.4771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3174 0.4107 6.0190 0.5060 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.768951 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906556 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6878 0.0985 0.0102 0.5634 1.1244 0.0000 0.0165 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4303 0.0004 -1.9305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4131 1.6700 0.4120 0.0971 0.4997 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.365307 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418731 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4928 0.0472 0.0133 1.4798 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3114 0.3253 0.0161 0.3696 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.302569 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446372 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2882 0.3483 0.3605 0.3462 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.121551 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.394825418 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2027013129 = 26.1168654587 sum_i Sigma_oo(i)*n(i)/2= 81.5615643995 *n/2= 81.5639979308 :EORB -0.64109883426 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212978887 Ry :2S 001: 2S -59.140681116 Ry :2PP001: 2P* -50.842613774 Ry :2P 001: 2P -49.925213727 Ry :3S 001: 3S -5.806015706 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.382 0.000 0.000 -401.382 :1S 002: 1S -152.080475313 Ry :2S 002: 2S -11.709667803 Ry :2PP002: 2P* -8.115039065 Ry :2P 002: 2P -8.047723792 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507641831 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.812 0.000 0.000 -791.812 :1S 004: 1S -2844.631878014 Ry :2S 004: 2S -451.616075890 Ry :2PP004: 2P* -425.830376181 Ry :2P 004: 2P -395.465026147 Ry :3S 004: 3S -95.620995700 Ry :3PP004: 3P* -84.755032287 Ry :3P 004: 3P -78.836551666 Ry :3DD004: 3D* -59.814701027 Ry :3D 004: 3D -58.548543913 Ry :4S 004: 4S -18.327142813 Ry :4PP004: 4P* -14.330353826 Ry :4P 004: 4P -13.072616436 Ry :4DD004: 4D* -6.524275468 Ry :4D 004: 4D -6.306172668 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199583 0.000000 14883.119834 14889.319417 :RTO002: 2 12.227843 0.000000 2355.950108 2368.177951 :RTO003: 3 15.205027 0.000000 304.047004 319.252032 :RTO004: 4 321.400526 0.000000 350518.772617 350840.173143 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7200270 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667836 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056251 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187310 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435683 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305432 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663887 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058464 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189674 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435259 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003896 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001942 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002075 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000418 :DIS : CHARGE DISTANCE ( 0.0003896 for atom 1 spin 1) 0.0002083 :BIG check (qbig,qrms,qtot) 0.130D-03 0.171D-03 0.208D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73640 DISTAN 0.0002569 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002789 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 302 :INFO : Reduction 1.1665 Expected 0.9222 Next 0.8004 All 1.1551 :INFO : Bounds 0.788D-01 0.200D+00 0.125D+00 0.788D-01 :DIRM : MEMORY 8/8 RESCALE 4.737 RED 1.167 PRED 0.922 NEXT 0.800 :INFO : DMIXM and Projections 0.788D-01 0.800D+00 :DIRP : |BROYD|= 0.389D-03 |PRATT|= 0.360D-03 ANGLE= 50.3 DEGREES :DIRB : |BROYD|= 0.620D-03 |PRATT|= 0.990D-03 ANGLE= 53.9 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7304987 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664131 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058400 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189638 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435338 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552074 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.510 0.000 0.000 49.510 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.552 0.000 0.000 127.552 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.510 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.552 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.510000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.552000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE698:698. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51493E+00 :EFG001: EFG = 1.60940 *10**21 V / m**2 V20 TOT/SRF= 1.39378 -0.07427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80470 0.00000 0.00000 -0.80470 0.00000 0.00000 0.00000 -0.80470 0.00000 0.00000 -0.80470 0.00000 0.00000 0.00000 1.60940 0.00000 0.00000 1.60940 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33854E+00 :EFG002: EFG = -0.48329 *10**21 V / m**2 V20 TOT/SRF= -0.41854 -0.05043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24165 0.00000 0.00000 0.24165 0.00000 0.00000 0.00000 0.24165 0.00000 0.00000 0.24165 0.00000 0.00000 0.00000 -0.48329 0.00000 0.00000 -0.48329 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66633E+00 :EFG003: EFG = 1.22322 *10**21 V / m**2 V20 TOT/SRF= 1.05934 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61161 0.00000 0.00000 -0.61161 0.00000 0.00000 0.00000 -0.61161 0.00000 0.00000 -0.61161 0.00000 0.00000 0.00000 1.22322 0.00000 0.00000 1.22322 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10427E+00 :EFG004: EFG = 1.11126 *10**21 V / m**2 V20 TOT/SRF= 0.96238 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55563 0.00000 0.00000 -0.55563 0.00000 0.00000 0.00000 -0.55563 0.00000 0.00000 -0.55563 0.00000 0.00000 0.00000 1.11126 0.00000 0.00000 1.11126 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.566 0.000 0.000 450.566 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.803 0.000 0.000 918.803 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682844E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682844E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806826E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806826E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747867E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747867E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125477E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125477E-02 :DEN : DENSITY INTEGRALS = -15949.664691 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22521 -0.39684 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61747 0.22521 -0.84268 v5,v5c,v5x -1.21131 -0.39684 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35861 1.00381 -0.64520 v5,v5c,v5x 0.35861 1.00381 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190275 -3.3190275 -3.3139234 -3.3139234 -3.3052029 :EIG00006: -3.3040557 -1.6914379 -1.6740002 -0.7677798 -0.6601434 :EIG00011: -0.5031142 -0.5031142 -0.4784277 -0.4680940 -0.4680940 :EIG00016: -0.3797358 -0.2204088 -0.1126449 0.2689634 0.3084247 :EIG00021: 0.3147825 0.3307162 0.3307162 0.3433082 0.3433082 :EIG00026: 0.3572449 0.4005568 0.4062738 0.4062738 0.4522806 :EIG00031: 0.4522806 0.5168558 0.5499710 0.5807810 0.5848469 :EIG00036: 0.5848469 0.6047354 0.7367711 0.7876432 0.8005101 :EIG00041: 0.8005101 0.8124601 0.8748476 0.8801940 0.8893634 :EIG00046: 0.8893634 0.8988713 0.8988713 0.9006908 0.9023254 :EIG00051: 0.9107011 0.9107011 0.9147315 0.9194997 0.9240610 :EIG00056: 0.9240610 0.9551218 0.9734562 1.0001293 1.0323719 :EIG00061: 1.0558204 1.0891618 1.1239527 1.1239527 1.1248249 :EIG00066: 1.1299850 1.1299850 1.2249181 1.2981247 1.2981247 :EIG00071: 1.3101896 1.3895441 1.4508613 1.4508613 1.4800883 :EIG00076: 1.5033590 1.5182486 1.5731120 1.6778887 1.6778887 :EIG00081: 1.7018511 1.7509768 1.7509768 1.9063045 1.9476943 :EIG00086: 1.9476943 1.9626315 1.9909632 1.9909632 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383781 0.448570 2.00000000 :BAN00029: 29 0.400581 0.452731 2.00000000 :BAN00030: 30 0.424963 0.462604 2.00000000 :BAN00031: 31 0.452281 0.477669 2.00000000 :BAN00032: 32 0.464291 0.522762 2.00000000 :BAN00033: 33 0.491438 0.549971 2.00000000 :BAN00034: 34 0.492751 0.585295 1.99860448 :BAN00035: 35 0.520908 0.585295 1.99736633 :BAN00036: 36 0.530226 0.599201 1.77799044 :BAN00037: 37 0.550490 0.707926 0.12078990 :BAN00038: 38 0.551958 0.738319 0.10524885 :BAN00039: 39 0.627390 0.788632 0.00000000 :BAN00040: 40 0.627816 0.800510 0.00000000 :BAN00041: 41 0.791519 0.876917 0.00000000 :BAN00042: 42 0.812460 0.878091 0.00000000 :BAN00043: 43 0.856669 0.884078 0.00000000 Energy to separate low and high energystates: 0.16485 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08358 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65468 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868133 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3767 6.1093 0.0247 2.0966 4.2801 0.0000 1.2472 1.2984 1.0867 2.4770 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3174 0.4107 6.0188 0.5060 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.771995 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906605 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6878 0.0985 0.0102 0.5634 1.1244 0.0000 0.0165 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4303 0.0004 -1.9305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6700 0.4120 0.0971 0.4997 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.365942 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418755 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4928 0.0472 0.0133 1.4798 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3114 0.3253 0.0161 0.3696 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.302605 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446379 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2882 0.3483 0.3605 0.3462 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.120841 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.394147829 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2027013129 = 26.1168654587 sum_i Sigma_oo(i)*n(i)/2= 81.5615643995 *n/2= 81.5639979308 :EORB -0.64109883426 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212969874 Ry :2S 001: 2S -59.140662446 Ry :2PP001: 2P* -50.842596504 Ry :2P 001: 2P -49.925196330 Ry :3S 001: 3S -5.805986792 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.162 0.000 0.000 -401.162 :1S 002: 1S -152.080478942 Ry :2S 002: 2S -11.709667901 Ry :2PP002: 2P* -8.115039444 Ry :2P 002: 2P -8.047724155 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507655359 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.305 0.000 0.000 -791.305 :1S 004: 1S -2844.631865895 Ry :2S 004: 2S -451.616063873 Ry :2PP004: 2P* -425.830364138 Ry :2P 004: 2P -395.465014114 Ry :3S 004: 3S -95.620984518 Ry :3PP004: 3P* -84.755021049 Ry :3P 004: 3P -78.836540515 Ry :3DD004: 3D* -59.814689689 Ry :3D 004: 3D -58.548532599 Ry :4S 004: 4S -18.327135566 Ry :4PP004: 4P* -14.330346822 Ry :4P 004: 4P -13.072609746 Ry :4DD004: 4D* -6.524269449 Ry :4D 004: 4D -6.306166757 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199495 0.000000 14883.120039 14889.319534 :RTO002: 2 12.227864 0.000000 2355.950172 2368.178036 :RTO003: 3 15.205048 0.000000 304.047006 319.252054 :RTO004: 4 321.400236 0.000000 350518.772806 350840.173042 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7202194 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666072 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056740 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187553 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435752 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7304987 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664131 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058400 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189638 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435338 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003214 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001467 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001837 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000338 :DIS : CHARGE DISTANCE ( 0.0003214 for atom 1 spin 1) 0.0001714 :BIG check (qbig,qrms,qtot) 0.107D-03 0.141D-03 0.171D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73659 DISTAN 0.0002348 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002661 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 8 Skipping 303 :INFO : Reduction 0.9343 Expected 0.8004 Next 0.8566 All 0.9493 :INFO : Bounds 0.831D-01 0.200D+00 0.117D+00 0.831D-01 :DIRM : MEMORY 8/8 RESCALE 4.488 RED 0.934 PRED 0.800 NEXT 0.857 :INFO : DMIXM and Projections 0.831D-01 0.857D+00 :DIRP : |BROYD|= 0.377D-03 |PRATT|= 0.329D-03 ANGLE= 95.0 DEGREES :DIRB : |BROYD|= 0.597D-03 |PRATT|= 0.983D-03 ANGLE= 86.0 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305073 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664192 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058280 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189590 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435402 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552038 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.404 0.000 0.000 49.404 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.498 0.000 0.000 127.498 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.404 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.498 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.404000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.498000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE699:699. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51495E+00 :EFG001: EFG = 1.60124 *10**21 V / m**2 V20 TOT/SRF= 1.38671 -0.07425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80062 0.00000 0.00000 -0.80062 0.00000 0.00000 0.00000 -0.80062 0.00000 0.00000 -0.80062 0.00000 0.00000 0.00000 1.60124 0.00000 0.00000 1.60124 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33855E+00 :EFG002: EFG = -0.48489 *10**21 V / m**2 V20 TOT/SRF= -0.41993 -0.05042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24245 0.00000 0.00000 0.24245 0.00000 0.00000 0.00000 0.24245 0.00000 0.00000 0.24245 0.00000 0.00000 0.00000 -0.48489 0.00000 0.00000 -0.48489 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66633E+00 :EFG003: EFG = 1.22242 *10**21 V / m**2 V20 TOT/SRF= 1.05865 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61121 0.00000 0.00000 -0.61121 0.00000 0.00000 0.00000 -0.61121 0.00000 0.00000 -0.61121 0.00000 0.00000 0.00000 1.22242 0.00000 0.00000 1.22242 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10427E+00 :EFG004: EFG = 1.11081 *10**21 V / m**2 V20 TOT/SRF= 0.96199 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55541 0.00000 0.00000 -0.55541 0.00000 0.00000 0.00000 -0.55541 0.00000 0.00000 -0.55541 0.00000 0.00000 0.00000 1.11081 0.00000 0.00000 1.11081 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.476 0.000 0.000 450.476 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.121 0.000 0.000 918.121 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683639E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683639E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806320E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806320E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747771E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747771E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125491E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125491E-02 :DEN : DENSITY INTEGRALS = -15949.666273 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22520 -0.39682 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61748 0.22520 -0.84268 v5,v5c,v5x -1.21130 -0.39682 -0.81447 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35861 1.00381 -0.64520 v5,v5c,v5x 0.35861 1.00381 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190221 -3.3190221 -3.3139180 -3.3139180 -3.3052016 :EIG00006: -3.3040544 -1.6914358 -1.6739979 -0.7677842 -0.6601503 :EIG00011: -0.5031142 -0.5031142 -0.4784247 -0.4680936 -0.4680936 :EIG00016: -0.3797341 -0.2203990 -0.1126391 0.2689637 0.3084278 :EIG00021: 0.3147766 0.3307122 0.3307122 0.3433149 0.3433149 :EIG00026: 0.3572477 0.4005687 0.4062815 0.4062815 0.4522751 :EIG00031: 0.4522751 0.5168597 0.5499793 0.5807818 0.5848541 :EIG00036: 0.5848541 0.6047437 0.7367715 0.7876438 0.8005121 :EIG00041: 0.8005121 0.8124618 0.8748554 0.8801991 0.8893684 :EIG00046: 0.8893684 0.8988769 0.8988769 0.9006958 0.9023300 :EIG00051: 0.9107077 0.9107077 0.9147372 0.9195045 0.9240667 :EIG00056: 0.9240667 0.9551195 0.9734635 1.0001292 1.0323768 :EIG00061: 1.0558195 1.0891661 1.1239562 1.1239562 1.1248227 :EIG00066: 1.1299890 1.1299890 1.2249195 1.2981255 1.2981255 :EIG00071: 1.3101905 1.3895477 1.4508645 1.4508645 1.4800959 :EIG00076: 1.5033664 1.5182506 1.5731126 1.6778945 1.6778945 :EIG00081: 1.7018607 1.7509762 1.7509762 1.9063067 1.9476943 :EIG00086: 1.9476943 1.9626368 1.9909682 1.9909682 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383779 0.448579 2.00000000 :BAN00029: 29 0.400592 0.452727 2.00000000 :BAN00030: 30 0.424960 0.462610 2.00000000 :BAN00031: 31 0.452275 0.477678 2.00000000 :BAN00032: 32 0.464297 0.522766 2.00000000 :BAN00033: 33 0.491440 0.549979 2.00000000 :BAN00034: 34 0.492758 0.585302 1.99859691 :BAN00035: 35 0.520915 0.585302 1.99734847 :BAN00036: 36 0.530230 0.599201 1.77803902 :BAN00037: 37 0.550495 0.707927 0.12077697 :BAN00038: 38 0.551963 0.738320 0.10523863 :BAN00039: 39 0.627397 0.788633 0.00000000 :BAN00040: 40 0.627822 0.800512 0.00000000 :BAN00041: 41 0.791521 0.876922 0.00000000 :BAN00042: 42 0.812462 0.878095 0.00000000 :BAN00043: 43 0.856672 0.884082 0.00000000 Energy to separate low and high energystates: 0.16486 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08358 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65468 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868111 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3767 6.1093 0.0247 2.0966 4.2801 0.0000 1.2472 1.2984 1.0867 2.4770 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3174 0.4107 6.0188 0.5060 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.771086 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906616 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6879 0.0985 0.0102 0.5635 1.1244 0.0000 0.0165 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4303 0.0004 -1.9305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6700 0.4120 0.0971 0.4997 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.366258 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418773 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4928 0.0472 0.0133 1.4798 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3114 0.3253 0.0161 0.3696 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.302690 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446369 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2882 0.3484 0.3605 0.3462 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.119931 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.393972273 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2027013129 = 26.1168654587 sum_i Sigma_oo(i)*n(i)/2= 81.5615643995 *n/2= 81.5639979308 :EORB -0.64109883426 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212967883 Ry :2S 001: 2S -59.140665520 Ry :2PP001: 2P* -50.842599000 Ry :2P 001: 2P -49.925198876 Ry :3S 001: 3S -5.805983765 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.174 0.000 0.000 -401.174 :1S 002: 1S -152.080477937 Ry :2S 002: 2S -11.709666648 Ry :2PP002: 2P* -8.115038253 Ry :2P 002: 2P -8.047722962 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507667075 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.664 0.000 0.000 -790.664 :1S 004: 1S -2844.631842064 Ry :2S 004: 2S -451.616041753 Ry :2PP004: 2P* -425.830341610 Ry :2P 004: 2P -395.464991729 Ry :3S 004: 3S -95.620966784 Ry :3PP004: 3P* -84.755003084 Ry :3P 004: 3P -78.836522816 Ry :3DD004: 3D* -59.814671299 Ry :3D 004: 3D -58.548514298 Ry :4S 004: 4S -18.327124855 Ry :4PP004: 4P* -14.330336380 Ry :4P 004: 4P -13.072599692 Ry :4DD004: 4D* -6.524260117 Ry :4D 004: 4D -6.306157550 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199417 0.000000 14883.120286 14889.319703 :RTO002: 2 12.227890 0.000000 2355.950003 2368.177893 :RTO003: 3 15.205071 0.000000 304.047010 319.252082 :RTO004: 4 321.399884 0.000000 350518.773082 350840.172966 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7202243 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665854 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056856 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187730 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435652 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305073 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664192 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058280 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189590 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435402 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002738 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001257 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001634 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000248 :DIS : CHARGE DISTANCE ( 0.0002738 for atom 1 spin 1) 0.0001469 :BIG check (qbig,qrms,qtot) 0.913D-04 0.121D-03 0.147D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73682 DISTAN 0.0002321 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002623 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 304 :INFO : Reduction 0.9870 Expected 0.8566 Next 0.8790 All 0.9860 :INFO : Bounds 0.842D-01 0.200D+00 0.114D+00 0.842D-01 :DIRM : MEMORY 8/8 RESCALE 4.274 RED 0.987 PRED 0.857 NEXT 0.879 :INFO : DMIXM and Projections 0.842D-01 0.879D+00 :DIRP : |BROYD|= 0.795D-03 |PRATT|= 0.314D-03 ANGLE= 122.4 DEGREES :DIRB : |BROYD|= 0.136D-02 |PRATT|= 0.978D-03 ANGLE= 103.6 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305614 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664087 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058274 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189439 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435393 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552037 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.302 0.000 0.000 49.302 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.457 0.000 0.000 127.457 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.302 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.457 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.302000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.457000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE700:700. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51497E+00 :EFG001: EFG = 1.58921 *10**21 V / m**2 V20 TOT/SRF= 1.37630 -0.07422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79461 0.00000 0.00000 -0.79461 0.00000 0.00000 0.00000 -0.79461 0.00000 0.00000 -0.79461 0.00000 0.00000 0.00000 1.58921 0.00000 0.00000 1.58921 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33856E+00 :EFG002: EFG = -0.49145 *10**21 V / m**2 V20 TOT/SRF= -0.42561 -0.05044 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24573 0.00000 0.00000 0.24573 0.00000 0.00000 0.00000 0.24573 0.00000 0.00000 0.24573 0.00000 0.00000 0.00000 -0.49145 0.00000 0.00000 -0.49145 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66632E+00 :EFG003: EFG = 1.22140 *10**21 V / m**2 V20 TOT/SRF= 1.05776 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61070 0.00000 0.00000 -0.61070 0.00000 0.00000 0.00000 -0.61070 0.00000 0.00000 -0.61070 0.00000 0.00000 0.00000 1.22140 0.00000 0.00000 1.22140 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10427E+00 :EFG004: EFG = 1.10490 *10**21 V / m**2 V20 TOT/SRF= 0.95687 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55245 0.00000 0.00000 -0.55245 0.00000 0.00000 0.00000 -0.55245 0.00000 0.00000 -0.55245 0.00000 0.00000 0.00000 1.10490 0.00000 0.00000 1.10490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.759 0.000 0.000 450.759 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.024 0.000 0.000 918.024 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685040E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685040E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2804101E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2804101E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747466E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747466E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125579E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125579E-02 :DEN : DENSITY INTEGRALS = -15949.667405 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22518 -0.39682 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61750 0.22518 -0.84268 v5,v5c,v5x -1.21128 -0.39682 -0.81446 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00382 -0.64520 v5,v5c,v5x 0.35862 1.00382 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190127 -3.3190127 -3.3139087 -3.3139087 -3.3052078 :EIG00006: -3.3040606 -1.6914394 -1.6740011 -0.7677991 -0.6601714 :EIG00011: -0.5031192 -0.5031192 -0.4784259 -0.4680979 -0.4680979 :EIG00016: -0.3797388 -0.2203872 -0.1126271 0.2689623 0.3084366 :EIG00021: 0.3147608 0.3306985 0.3306985 0.3433216 0.3433216 :EIG00026: 0.3572482 0.4005841 0.4062896 0.4062896 0.4522567 :EIG00031: 0.4522567 0.5168599 0.5499910 0.5807840 0.5848606 :EIG00036: 0.5848606 0.6047570 0.7367756 0.7876420 0.8005181 :EIG00041: 0.8005181 0.8124600 0.8748639 0.8801945 0.8893650 :EIG00046: 0.8893650 0.8988753 0.8988753 0.9006934 0.9023298 :EIG00051: 0.9107060 0.9107060 0.9147414 0.9195021 0.9240631 :EIG00056: 0.9240631 0.9551162 0.9734627 1.0001273 1.0323759 :EIG00061: 1.0558161 1.0891672 1.1239613 1.1239613 1.1248233 :EIG00066: 1.1299892 1.1299892 1.2249195 1.2981262 1.2981262 :EIG00071: 1.3101868 1.3895517 1.4508700 1.4508700 1.4801083 :EIG00076: 1.5033779 1.5182597 1.5731136 1.6779000 1.6779000 :EIG00081: 1.7018678 1.7509746 1.7509746 1.9063097 1.9476969 :EIG00086: 1.9476969 1.9626397 1.9909728 1.9909728 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383769 0.448584 2.00000000 :BAN00029: 29 0.400608 0.452712 2.00000000 :BAN00030: 30 0.424948 0.462614 2.00000000 :BAN00031: 31 0.452257 0.477688 2.00000000 :BAN00032: 32 0.464302 0.522766 2.00000000 :BAN00033: 33 0.491445 0.549991 2.00000000 :BAN00034: 34 0.492763 0.585308 1.99859320 :BAN00035: 35 0.520922 0.585308 1.99733990 :BAN00036: 36 0.530234 0.599203 1.77808555 :BAN00037: 37 0.550505 0.707933 0.12076025 :BAN00038: 38 0.551972 0.738325 0.10522110 :BAN00039: 39 0.627405 0.788637 0.00000000 :BAN00040: 40 0.627831 0.800518 0.00000000 :BAN00041: 41 0.791526 0.876918 0.00000000 :BAN00042: 42 0.812460 0.878093 0.00000000 :BAN00043: 43 0.856670 0.884080 0.00000000 Energy to separate low and high energystates: 0.16487 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08358 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65468 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868127 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3767 6.1093 0.0247 2.0966 4.2801 0.0000 1.2473 1.2984 1.0866 2.4770 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3174 0.4107 6.0188 0.5060 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.766669 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906596 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6878 0.0984 0.0102 0.5634 1.1244 0.0000 0.0165 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4303 0.0004 -1.9306 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6700 0.4120 0.0971 0.4997 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.366307 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418824 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3114 0.3253 0.0161 0.3696 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.302708 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446360 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3484 0.3605 0.3462 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.119038 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.394008860 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2027013129 = 26.1168654587 sum_i Sigma_oo(i)*n(i)/2= 81.5615643995 *n/2= 81.5639979308 :EORB -0.64109883426 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212921735 Ry :2S 001: 2S -59.140643115 Ry :2PP001: 2P* -50.842573181 Ry :2P 001: 2P -49.925173364 Ry :3S 001: 3S -5.805980217 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.513 0.000 0.000 -401.513 :1S 002: 1S -152.080444949 Ry :2S 002: 2S -11.709642484 Ry :2PP002: 2P* -8.115013458 Ry :2P 002: 2P -8.047698206 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507705784 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.499 0.000 0.000 -790.499 :1S 004: 1S -2844.631833370 Ry :2S 004: 2S -451.616034501 Ry :2PP004: 2P* -425.830333968 Ry :2P 004: 2P -395.464984220 Ry :3S 004: 3S -95.620963856 Ry :3PP004: 3P* -84.754999936 Ry :3P 004: 3P -78.836519907 Ry :3DD004: 3D* -59.814667714 Ry :3D 004: 3D -58.548510798 Ry :4S 004: 4S -18.327126878 Ry :4PP004: 4P* -14.330338480 Ry :4P 004: 4P -13.072601946 Ry :4DD004: 4D* -6.524262533 Ry :4D 004: 4D -6.306160008 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199365 0.000000 14883.120128 14889.319493 :RTO002: 2 12.227846 0.000000 2355.949533 2368.177379 :RTO003: 3 15.205148 0.000000 304.047028 319.252175 :RTO004: 4 321.399751 0.000000 350518.774062 350840.173814 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7201521 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666009 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056649 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188240 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435556 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305614 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664087 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058274 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189439 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435393 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002647 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001426 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001020 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000308 :DIS : CHARGE DISTANCE ( 0.0002647 for atom 1 spin 1) 0.0001350 :BIG check (qbig,qrms,qtot) 0.882D-04 0.113D-03 0.135D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73701 DISTAN 0.0002620 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002662 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 305 :INFO : Reduction 1.0734 Expected 0.8790 Next 0.7938 All 1.0260 :INFO : Bounds 0.821D-01 0.200D+00 0.126D+00 0.821D-01 :DIRM : MEMORY 8/8 RESCALE 4.056 RED 1.073 PRED 0.879 NEXT 0.794 :INFO : DMIXM and Projections 0.821D-01 0.794D+00 :DIRP : |BROYD|= 0.133D-02 |PRATT|= 0.328D-03 ANGLE= 45.6 DEGREES :DIRB : |BROYD|= 0.216D-02 |PRATT|= 0.973D-03 ANGLE= 63.5 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305184 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664263 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058308 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189361 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435476 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552049 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.246 0.000 0.000 49.246 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.525 0.000 0.000 127.525 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.246 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.525 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.246000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.525000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE701:701. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51500E+00 :EFG001: EFG = 1.60371 *10**21 V / m**2 V20 TOT/SRF= 1.38885 -0.07420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80185 0.00000 0.00000 -0.80185 0.00000 0.00000 0.00000 -0.80185 0.00000 0.00000 -0.80185 0.00000 0.00000 0.00000 1.60371 0.00000 0.00000 1.60371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33857E+00 :EFG002: EFG = -0.47979 *10**21 V / m**2 V20 TOT/SRF= -0.41551 -0.05038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23990 0.00000 0.00000 0.23990 0.00000 0.00000 0.00000 0.23990 0.00000 0.00000 0.23990 0.00000 0.00000 0.00000 -0.47979 0.00000 0.00000 -0.47979 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66630E+00 :EFG003: EFG = 1.22198 *10**21 V / m**2 V20 TOT/SRF= 1.05827 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61099 0.00000 0.00000 -0.61099 0.00000 0.00000 0.00000 -0.61099 0.00000 0.00000 -0.61099 0.00000 0.00000 0.00000 1.22198 0.00000 0.00000 1.22198 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10426E+00 :EFG004: EFG = 1.11843 *10**21 V / m**2 V20 TOT/SRF= 0.96859 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55921 0.00000 0.00000 -0.55921 0.00000 0.00000 0.00000 -0.55921 0.00000 0.00000 -0.55921 0.00000 0.00000 0.00000 1.11843 0.00000 0.00000 1.11843 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.875 0.000 0.000 449.875 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.360 0.000 0.000 918.360 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683409E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683409E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808368E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808368E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748003E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748003E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125391E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125391E-02 :DEN : DENSITY INTEGRALS = -15949.664770 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22517 -0.39677 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61751 0.22517 -0.84268 v5,v5c,v5x -1.21126 -0.39677 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35861 1.00382 -0.64521 v5,v5c,v5x 0.35861 1.00382 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190137 -3.3190137 -3.3139098 -3.3139098 -3.3051996 :EIG00006: -3.3040524 -1.6914483 -1.6740094 -0.7678210 -0.6601992 :EIG00011: -0.5031302 -0.5031302 -0.4784345 -0.4681078 -0.4681078 :EIG00016: -0.3797494 -0.2203705 -0.1126140 0.2689530 0.3084386 :EIG00021: 0.3147363 0.3306798 0.3306798 0.3433335 0.3433335 :EIG00026: 0.3572419 0.4005922 0.4063028 0.4063028 0.4522335 :EIG00031: 0.4522335 0.5168699 0.5499966 0.5807843 0.5848688 :EIG00036: 0.5848688 0.6047576 0.7367678 0.7876436 0.8005202 :EIG00041: 0.8005202 0.8124583 0.8748764 0.8801864 0.8893584 :EIG00046: 0.8893584 0.8988704 0.8988704 0.9006885 0.9023241 :EIG00051: 0.9107011 0.9107011 0.9147474 0.9194937 0.9240572 :EIG00056: 0.9240572 0.9551035 0.9734615 1.0001165 1.0323738 :EIG00061: 1.0558033 1.0891689 1.1239588 1.1239588 1.1248073 :EIG00066: 1.1299877 1.1299877 1.2249147 1.2981206 1.2981206 :EIG00071: 1.3101821 1.3895550 1.4508690 1.4508690 1.4801159 :EIG00076: 1.5033890 1.5182564 1.5731063 1.6779021 1.6779021 :EIG00081: 1.7018859 1.7509636 1.7509636 1.9063105 1.9476908 :EIG00086: 1.9476908 1.9626435 1.9909786 1.9909786 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383756 0.448593 2.00000000 :BAN00029: 29 0.400616 0.452693 2.00000000 :BAN00030: 30 0.424931 0.462621 2.00000000 :BAN00031: 31 0.452233 0.477695 2.00000000 :BAN00032: 32 0.464310 0.522776 2.00000000 :BAN00033: 33 0.491444 0.549997 2.00000000 :BAN00034: 34 0.492772 0.585316 1.99858285 :BAN00035: 35 0.520929 0.585316 1.99731472 :BAN00036: 36 0.530238 0.599200 1.77813731 :BAN00037: 37 0.550509 0.707933 0.12074880 :BAN00038: 38 0.551976 0.738318 0.10521631 :BAN00039: 39 0.627410 0.788639 0.00000000 :BAN00040: 40 0.627836 0.800520 0.00000000 :BAN00041: 41 0.791528 0.876910 0.00000000 :BAN00042: 42 0.812458 0.878086 0.00000000 :BAN00043: 43 0.856668 0.884076 0.00000000 Energy to separate low and high energystates: 0.16489 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08358 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65469 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868108 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3767 6.1093 0.0247 2.0966 4.2801 0.0000 1.2473 1.2984 1.0867 2.4770 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3174 0.4107 6.0188 0.5060 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.769904 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906587 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6878 0.0984 0.0102 0.5635 1.1244 0.0000 0.0165 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3345 0.0014 -1.4304 0.0004 -1.9305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6700 0.4120 0.0970 0.4997 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.367025 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418868 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3115 0.3253 0.0161 0.3696 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.302501 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446350 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3484 0.3605 0.3462 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.119465 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.394252786 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2027013129 = 26.1168654587 sum_i Sigma_oo(i)*n(i)/2= 81.5615643995 *n/2= 81.5639979308 :EORB -0.64109883426 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213026152 Ry :2S 001: 2S -59.140707745 Ry :2PP001: 2P* -50.842644114 Ry :2P 001: 2P -49.925243720 Ry :3S 001: 3S -5.805979939 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.750 0.000 0.000 -400.750 :1S 002: 1S -152.080461601 Ry :2S 002: 2S -11.709647018 Ry :2PP002: 2P* -8.115018855 Ry :2P 002: 2P -8.047703548 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507742274 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.850 0.000 0.000 -790.850 :1S 004: 1S -2844.631845430 Ry :2S 004: 2S -451.616044853 Ry :2PP004: 2P* -425.830344774 Ry :2P 004: 2P -395.464994871 Ry :3S 004: 3S -95.620969690 Ry :3PP004: 3P* -84.755005992 Ry :3P 004: 3P -78.836525741 Ry :3DD004: 3D* -59.814674211 Ry :3D 004: 3D -58.548517211 Ry :4S 004: 4S -18.327129896 Ry :4PP004: 4P* -14.330341613 Ry :4P 004: 4P -13.072605157 Ry :4DD004: 4D* -6.524266115 Ry :4D 004: 4D -6.306163631 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199300 0.000000 14883.121203 14889.320503 :RTO002: 2 12.227814 0.000000 2355.950173 2368.177988 :RTO003: 3 15.205199 0.000000 304.047035 319.252234 :RTO004: 4 321.399334 0.000000 350518.773392 350840.172725 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7201385 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665821 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056563 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188679 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435460 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305184 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664263 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058308 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189361 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435476 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002152 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001541 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000544 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000163 :DIS : CHARGE DISTANCE ( 0.0002152 for atom 1 spin 1) 0.0001100 :BIG check (qbig,qrms,qtot) 0.717D-04 0.957D-04 0.110D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73700 DISTAN 0.0001979 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002516 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 306 :INFO : Reduction 0.8555 Expected 0.7938 Next 0.8226 All 0.9267 :INFO : Bounds 0.886D-01 0.200D+00 0.122D+00 0.886D-01 :DIRM : MEMORY 8/8 RESCALE 3.929 RED 0.856 PRED 0.794 NEXT 0.823 :INFO : DMIXM and Projections 0.886D-01 0.823D+00 :DIRP : |BROYD|= 0.572D-03 |PRATT|= 0.259D-03 ANGLE= 63.4 DEGREES :DIRB : |BROYD|= 0.909D-03 |PRATT|= 0.969D-03 ANGLE= 65.2 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305319 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664153 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058503 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189248 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435436 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552038 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.125 0.000 0.000 49.125 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.510 0.000 0.000 127.510 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.125 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.510 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.125000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.510000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE702:702. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51501E+00 :EFG001: EFG = 1.61536 *10**21 V / m**2 V20 TOT/SRF= 1.39895 -0.07419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80768 0.00000 0.00000 -0.80768 0.00000 0.00000 0.00000 -0.80768 0.00000 0.00000 -0.80768 0.00000 0.00000 0.00000 1.61536 0.00000 0.00000 1.61536 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.47462 *10**21 V / m**2 V20 TOT/SRF= -0.41103 -0.05036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23731 0.00000 0.00000 0.23731 0.00000 0.00000 0.00000 0.23731 0.00000 0.00000 0.23731 0.00000 0.00000 0.00000 -0.47462 0.00000 0.00000 -0.47462 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66628E+00 :EFG003: EFG = 1.22237 *10**21 V / m**2 V20 TOT/SRF= 1.05861 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61119 0.00000 0.00000 -0.61119 0.00000 0.00000 0.00000 -0.61119 0.00000 0.00000 -0.61119 0.00000 0.00000 0.00000 1.22237 0.00000 0.00000 1.22237 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10425E+00 :EFG004: EFG = 1.12486 *10**21 V / m**2 V20 TOT/SRF= 0.97416 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56243 0.00000 0.00000 -0.56243 0.00000 0.00000 0.00000 -0.56243 0.00000 0.00000 -0.56243 0.00000 0.00000 0.00000 1.12486 0.00000 0.00000 1.12486 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.714 0.000 0.000 449.714 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.187 0.000 0.000 919.187 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682534E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682534E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810499E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810499E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748307E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748307E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125317E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125317E-02 :DEN : DENSITY INTEGRALS = -15949.661927 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22515 -0.39676 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61753 0.22515 -0.84268 v5,v5c,v5x -1.21127 -0.39676 -0.81451 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35861 1.00382 -0.64521 v5,v5c,v5x 0.35861 1.00382 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190206 -3.3190206 -3.3139168 -3.3139168 -3.3052147 :EIG00006: -3.3040676 -1.6914562 -1.6740168 -0.7678373 -0.6602208 :EIG00011: -0.5031378 -0.5031378 -0.4784419 -0.4681145 -0.4681145 :EIG00016: -0.3797594 -0.2203649 -0.1126050 0.2689462 0.3084394 :EIG00021: 0.3147195 0.3306653 0.3306653 0.3433324 0.3433324 :EIG00026: 0.3572345 0.4005889 0.4063045 0.4063045 0.4522144 :EIG00031: 0.4522144 0.5168617 0.5499928 0.5807787 0.5848621 :EIG00036: 0.5848621 0.6047521 0.7367661 0.7876413 0.8005196 :EIG00041: 0.8005196 0.8124550 0.8748777 0.8801747 0.8893486 :EIG00046: 0.8893486 0.8988616 0.8988616 0.9006802 0.9023169 :EIG00051: 0.9106911 0.9106911 0.9147470 0.9194832 0.9240465 :EIG00056: 0.9240465 0.9550986 0.9734521 1.0001108 1.0323664 :EIG00061: 1.0557969 1.0891649 1.1239572 1.1239572 1.1248016 :EIG00066: 1.1299828 1.1299828 1.2249103 1.2981176 1.2981176 :EIG00071: 1.3101759 1.3895558 1.4508690 1.4508690 1.4801188 :EIG00076: 1.5033949 1.5182580 1.5731040 1.6778998 1.6778998 :EIG00081: 1.7018890 1.7509580 1.7509580 1.9063098 1.9476895 :EIG00086: 1.9476895 1.9626414 1.9909793 1.9909793 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383742 0.448588 2.00000000 :BAN00029: 29 0.400613 0.452678 2.00000000 :BAN00030: 30 0.424916 0.462614 2.00000000 :BAN00031: 31 0.452214 0.477689 2.00000000 :BAN00032: 32 0.464303 0.522767 2.00000000 :BAN00033: 33 0.491440 0.549993 2.00000000 :BAN00034: 34 0.492765 0.585309 1.99858528 :BAN00035: 35 0.520923 0.585309 1.99732020 :BAN00036: 36 0.530231 0.599194 1.77815865 :BAN00037: 37 0.550508 0.707931 0.12073509 :BAN00038: 38 0.551974 0.738316 0.10520078 :BAN00039: 39 0.627404 0.788637 0.00000000 :BAN00040: 40 0.627830 0.800520 0.00000000 :BAN00041: 41 0.791527 0.876900 0.00000000 :BAN00042: 42 0.812455 0.878076 0.00000000 :BAN00043: 43 0.856663 0.884069 0.00000000 Energy to separate low and high energystates: 0.16489 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08358 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65468 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868200 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3767 6.1094 0.0247 2.0966 4.2801 0.0000 1.2473 1.2984 1.0867 2.4770 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3174 0.4107 6.0189 0.5060 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.767520 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906534 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6878 0.0984 0.0102 0.5634 1.1244 0.0000 0.0165 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3345 0.0014 -1.4304 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6700 0.4120 0.0970 0.4997 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.367059 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418908 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3115 0.3252 0.0161 0.3696 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.302301 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446339 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3484 0.3605 0.3462 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.120302 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.394797323 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2027013129 = 26.1168654587 sum_i Sigma_oo(i)*n(i)/2= 81.5615643995 *n/2= 81.5639979308 :EORB -0.64109883426 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.213062839 Ry :2S 001: 2S -59.140734883 Ry :2PP001: 2P* -50.842672890 Ry :2P 001: 2P -49.925272344 Ry :3S 001: 3S -5.805990132 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.582 0.000 0.000 -400.582 :1S 002: 1S -152.080444584 Ry :2S 002: 2S -11.709631770 Ry :2PP002: 2P* -8.115003388 Ry :2P 002: 2P -8.047688086 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507777812 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.608 0.000 0.000 -791.608 :1S 004: 1S -2844.631875363 Ry :2S 004: 2S -451.616072288 Ry :2PP004: 2P* -425.830372787 Ry :2P 004: 2P -395.465022683 Ry :3S 004: 3S -95.620991440 Ry :3PP004: 3P* -84.755028035 Ry :3P 004: 3P -78.836547463 Ry :3DD004: 3D* -59.814696784 Ry :3D 004: 3D -58.548539673 Ry :4S 004: 4S -18.327144183 Ry :4PP004: 4P* -14.330355677 Ry :4P 004: 4P -13.072618875 Ry :4DD004: 4D* -6.524279235 Ry :4D 004: 4D -6.306176641 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199361 0.000000 14883.121396 14889.320756 :RTO002: 2 12.227720 0.000000 2355.950426 2368.178146 :RTO003: 3 15.205262 0.000000 304.047049 319.252311 :RTO004: 4 321.399381 0.000000 350518.773725 350840.173106 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7200036 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666739 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056036 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189076 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435347 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305319 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664153 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058503 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189248 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435436 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002499 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002227 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000213 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000239 :DIS : CHARGE DISTANCE ( 0.0002499 for atom 1 spin 1) 0.0001295 :BIG check (qbig,qrms,qtot) 0.833D-04 0.119D-03 0.129D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73691 DISTAN 0.0001837 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002489 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 307 :INFO : Reduction 0.9592 Expected 0.8226 Next 0.5628 All 0.9852 :INFO : Bounds 0.899D-01 0.200D+00 0.178D+00 0.899D-01 :DIRM : MEMORY 8/8 RESCALE 3.826 RED 0.959 PRED 0.823 NEXT 0.563 :INFO : DMIXM and Projections 0.899D-01 0.563D+00 :DIRP : |BROYD|= 0.196D-02 |PRATT|= 0.237D-03 ANGLE= 75.6 DEGREES :DIRB : |BROYD|= 0.476D-02 |PRATT|= 0.968D-03 ANGLE= 50.6 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7304876 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664065 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059007 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189279 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435211 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552055 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.132 0.000 0.000 49.132 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.579 0.000 0.000 127.579 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.132 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.579 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.132000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.579000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE703:703. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51494E+00 :EFG001: EFG = 1.64225 *10**21 V / m**2 V20 TOT/SRF= 1.42223 -0.07416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82112 0.00000 0.00000 -0.82112 0.00000 0.00000 0.00000 -0.82112 0.00000 0.00000 -0.82112 0.00000 0.00000 0.00000 1.64225 0.00000 0.00000 1.64225 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.45952 *10**21 V / m**2 V20 TOT/SRF= -0.39796 -0.05029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22976 0.00000 0.00000 0.22976 0.00000 0.00000 0.00000 0.22976 0.00000 0.00000 0.22976 0.00000 0.00000 0.00000 -0.45952 0.00000 0.00000 -0.45952 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66633E+00 :EFG003: EFG = 1.22113 *10**21 V / m**2 V20 TOT/SRF= 1.05753 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61057 0.00000 0.00000 -0.61057 0.00000 0.00000 0.00000 -0.61057 0.00000 0.00000 -0.61057 0.00000 0.00000 0.00000 1.22113 0.00000 0.00000 1.22113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10429E+00 :EFG004: EFG = 1.15268 *10**21 V / m**2 V20 TOT/SRF= 0.99825 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57634 0.00000 0.00000 -0.57634 0.00000 0.00000 0.00000 -0.57634 0.00000 0.00000 -0.57634 0.00000 0.00000 0.00000 1.15268 0.00000 0.00000 1.15268 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.540 0.000 0.000 450.540 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.041 0.000 0.000 918.041 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683150E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683150E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817971E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817971E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749543E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749543E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125164E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125164E-02 :DEN : DENSITY INTEGRALS = -15949.663635 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22521 -0.39682 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61747 0.22521 -0.84268 v5,v5c,v5x -1.21137 -0.39682 -0.81455 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00384 -0.64522 v5,v5c,v5x 0.35862 1.00384 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189975 -3.3189975 -3.3138933 -3.3138933 -3.3052469 :EIG00006: -3.3040997 -1.6914343 -1.6739959 -0.7678003 -0.6601740 :EIG00011: -0.5031105 -0.5031105 -0.4784253 -0.4680885 -0.4680885 :EIG00016: -0.3797399 -0.2203887 -0.1126170 0.2689621 0.3084234 :EIG00021: 0.3147628 0.3306992 0.3306992 0.3433152 0.3433152 :EIG00026: 0.3572444 0.4005859 0.4062888 0.4062888 0.4522545 :EIG00031: 0.4522545 0.5168292 0.5500041 0.5807641 0.5848408 :EIG00036: 0.5848408 0.6047700 0.7367759 0.7876449 0.8005198 :EIG00041: 0.8005198 0.8124630 0.8748812 0.8801922 0.8893651 :EIG00046: 0.8893651 0.8988704 0.8988704 0.9006933 0.9023269 :EIG00051: 0.9106994 0.9106994 0.9147405 0.9194962 0.9240616 :EIG00056: 0.9240616 0.9551255 0.9734537 1.0001330 1.0323676 :EIG00061: 1.0558231 1.0891623 1.1239583 1.1239583 1.1248161 :EIG00066: 1.1299870 1.1299870 1.2249172 1.2981305 1.2981305 :EIG00071: 1.3101869 1.3895541 1.4508701 1.4508701 1.4801135 :EIG00076: 1.5033823 1.5182524 1.5731259 1.6778967 1.6778967 :EIG00081: 1.7018666 1.7509800 1.7509800 1.9063064 1.9476994 :EIG00086: 1.9476994 1.9626375 1.9909748 1.9909748 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383767 0.448568 2.00000000 :BAN00029: 29 0.400610 0.452710 2.00000000 :BAN00030: 30 0.424942 0.462596 2.00000000 :BAN00031: 31 0.452255 0.477682 2.00000000 :BAN00032: 32 0.464285 0.522734 2.00000000 :BAN00033: 33 0.491438 0.550004 2.00000000 :BAN00034: 34 0.492750 0.585289 1.99859815 :BAN00035: 35 0.520913 0.585289 1.99735292 :BAN00036: 36 0.530222 0.599184 1.77821247 :BAN00037: 37 0.550509 0.707931 0.12068714 :BAN00038: 38 0.551972 0.738325 0.10514932 :BAN00039: 39 0.627405 0.788639 0.00000000 :BAN00040: 40 0.627830 0.800520 0.00000000 :BAN00041: 41 0.791528 0.876917 0.00000000 :BAN00042: 42 0.812463 0.878091 0.00000000 :BAN00043: 43 0.856672 0.884082 0.00000000 Energy to separate low and high energystates: 0.16486 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08357 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65467 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868267 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3767 6.1094 0.0247 2.0966 4.2801 0.0000 1.2474 1.2983 1.0865 2.4772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3174 0.4107 6.0189 0.5060 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.752181 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906507 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6878 0.0984 0.0102 0.5634 1.1243 0.0000 0.0165 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4304 0.0004 -1.9302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6699 0.4120 0.0971 0.4997 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.367886 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418845 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3115 0.3253 0.0161 0.3696 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.302321 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446335 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3484 0.3605 0.3462 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.122774 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.394150030 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2027013129 = 26.1168654587 sum_i Sigma_oo(i)*n(i)/2= 81.5615643995 *n/2= 81.5639979308 :EORB -0.64109883426 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212944279 Ry :2S 001: 2S -59.140646184 Ry :2PP001: 2P* -50.842579883 Ry :2P 001: 2P -49.925179727 Ry :3S 001: 3S -5.805980903 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.266 0.000 0.000 -401.266 :1S 002: 1S -152.080403441 Ry :2S 002: 2S -11.709617501 Ry :2PP002: 2P* -8.114986674 Ry :2P 002: 2P -8.047671466 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507727707 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.734 0.000 0.000 -790.734 :1S 004: 1S -2844.631924475 Ry :2S 004: 2S -451.616112056 Ry :2PP004: 2P* -425.830414618 Ry :2P 004: 2P -395.465063789 Ry :3S 004: 3S -95.621012711 Ry :3PP004: 3P* -84.755050242 Ry :3P 004: 3P -78.836568675 Ry :3DD004: 3D* -59.814720613 Ry :3D 004: 3D -58.548563155 Ry :4S 004: 4S -18.327143730 Ry :4PP004: 4P* -14.330354585 Ry :4P 004: 4P -13.072616780 Ry :4DD004: 4D* -6.524275361 Ry :4D 004: 4D -6.306172444 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199851 0.000000 14883.119194 14889.319045 :RTO002: 2 12.227637 0.000000 2355.950824 2368.178461 :RTO003: 3 15.205225 0.000000 304.047044 319.252269 :RTO004: 4 321.400219 0.000000 350518.778064 350840.178283 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7200570 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667410 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055763 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188447 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435309 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7304876 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664065 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059007 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189279 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435211 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003340 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003071 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000627 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000607 :DIS : CHARGE DISTANCE ( 0.0003340 for atom 1 spin 1) 0.0001911 :BIG check (qbig,qrms,qtot) 0.111D-03 0.163D-03 0.191D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73742 DISTAN 0.0002011 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0001990 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 308 :INFO : Reduction 0.9585 Expected 0.5628 Next 0.7119 All 0.8186 :INFO : Bounds 0.110D+00 0.200D+00 0.140D+00 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 3.663 RED 0.958 PRED 0.563 NEXT 0.712 :INFO : DMIXM and Projections 0.110D+00 0.712D+00 :DIRP : |BROYD|= 0.352D-03 |PRATT|= 0.304D-03 ANGLE= 113.3 DEGREES :DIRB : |BROYD|= 0.623D-03 |PRATT|= 0.965D-03 ANGLE= 65.5 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305065 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664147 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058854 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189270 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435197 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552078 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.274 0.000 0.000 49.274 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.307 0.000 0.000 127.307 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.274 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.307 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.274000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.307000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE704:704. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51495E+00 :EFG001: EFG = 1.64137 *10**21 V / m**2 V20 TOT/SRF= 1.42147 -0.07415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82069 0.00000 0.00000 -0.82069 0.00000 0.00000 0.00000 -0.82069 0.00000 0.00000 -0.82069 0.00000 0.00000 0.00000 1.64137 0.00000 0.00000 1.64137 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.45831 *10**21 V / m**2 V20 TOT/SRF= -0.39691 -0.05028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22915 0.00000 0.00000 0.22915 0.00000 0.00000 0.00000 0.22915 0.00000 0.00000 0.22915 0.00000 0.00000 0.00000 -0.45831 0.00000 0.00000 -0.45831 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66633E+00 :EFG003: EFG = 1.22062 *10**21 V / m**2 V20 TOT/SRF= 1.05709 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61031 0.00000 0.00000 -0.61031 0.00000 0.00000 0.00000 -0.61031 0.00000 0.00000 -0.61031 0.00000 0.00000 0.00000 1.22062 0.00000 0.00000 1.22062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10429E+00 :EFG004: EFG = 1.15646 *10**21 V / m**2 V20 TOT/SRF= 1.00153 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57823 0.00000 0.00000 -0.57823 0.00000 0.00000 0.00000 -0.57823 0.00000 0.00000 -0.57823 0.00000 0.00000 0.00000 1.15646 0.00000 0.00000 1.15646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.532 0.000 0.000 450.532 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.697 0.000 0.000 917.697 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682910E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682910E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818944E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818944E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749686E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749686E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125159E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125159E-02 :DEN : DENSITY INTEGRALS = -15949.664382 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22522 -0.39682 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61747 0.22522 -0.84268 v5,v5c,v5x -1.21137 -0.39682 -0.81456 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00384 -0.64522 v5,v5c,v5x 0.35862 1.00384 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189941 -3.3189941 -3.3138899 -3.3138899 -3.3052487 :EIG00006: -3.3041016 -1.6914336 -1.6739952 -0.7678009 -0.6601749 :EIG00011: -0.5031106 -0.5031106 -0.4784240 -0.4680886 -0.4680886 :EIG00016: -0.3797386 -0.2203857 -0.1126162 0.2689629 0.3084233 :EIG00021: 0.3147618 0.3306987 0.3306987 0.3433175 0.3433175 :EIG00026: 0.3572464 0.4005917 0.4062914 0.4062914 0.4522538 :EIG00031: 0.4522538 0.5168299 0.5500094 0.5807635 0.5848431 :EIG00036: 0.5848431 0.6047745 0.7367762 0.7876454 0.8005194 :EIG00041: 0.8005194 0.8124642 0.8748862 0.8801942 0.8893669 :EIG00046: 0.8893669 0.8988726 0.8988726 0.9006952 0.9023286 :EIG00051: 0.9107019 0.9107019 0.9147435 0.9194979 0.9240637 :EIG00056: 0.9240637 0.9551242 0.9734564 1.0001328 1.0323696 :EIG00061: 1.0558222 1.0891640 1.1239595 1.1239595 1.1248145 :EIG00066: 1.1299889 1.1299889 1.2249174 1.2981310 1.2981310 :EIG00071: 1.3101877 1.3895560 1.4508709 1.4508709 1.4801161 :EIG00076: 1.5033848 1.5182524 1.5731274 1.6779002 1.6779002 :EIG00081: 1.7018714 1.7509800 1.7509800 1.9063078 1.9476987 :EIG00086: 1.9476987 1.9626408 1.9909778 1.9909778 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383768 0.448572 2.00000000 :BAN00029: 29 0.400615 0.452709 2.00000000 :BAN00030: 30 0.424942 0.462598 2.00000000 :BAN00031: 31 0.452254 0.477686 2.00000000 :BAN00032: 32 0.464287 0.522735 2.00000000 :BAN00033: 33 0.491438 0.550009 2.00000000 :BAN00034: 34 0.492753 0.585291 1.99859477 :BAN00035: 35 0.520917 0.585291 1.99734510 :BAN00036: 36 0.530223 0.599183 1.77824312 :BAN00037: 37 0.550512 0.707932 0.12067669 :BAN00038: 38 0.551975 0.738326 0.10514032 :BAN00039: 39 0.627407 0.788639 0.00000000 :BAN00040: 40 0.627833 0.800519 0.00000000 :BAN00041: 41 0.791528 0.876919 0.00000000 :BAN00042: 42 0.812464 0.878092 0.00000000 :BAN00043: 43 0.856674 0.884083 0.00000000 Energy to separate low and high energystates: 0.16487 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08357 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65467 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868258 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3767 6.1094 0.0247 2.0966 4.2801 0.0000 1.2475 1.2983 1.0865 2.4772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3174 0.4107 6.0189 0.5060 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.750854 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906522 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6878 0.0984 0.0102 0.5634 1.1243 0.0000 0.0165 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4304 0.0004 -1.9302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6700 0.4120 0.0971 0.4997 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.368128 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418846 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3115 0.3253 0.0161 0.3696 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.302351 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446332 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3484 0.3605 0.3462 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.122579 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.394068994 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2027013129 = 26.1168654587 sum_i Sigma_oo(i)*n(i)/2= 81.5615643995 *n/2= 81.5639979308 :EORB -0.64109883426 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212933734 Ry :2S 001: 2S -59.140644720 Ry :2PP001: 2P* -50.842577382 Ry :2P 001: 2P -49.925177315 Ry :3S 001: 3S -5.805979791 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.315 0.000 0.000 -401.315 :1S 002: 1S -152.080412998 Ry :2S 002: 2S -11.709625534 Ry :2PP002: 2P* -8.114994821 Ry :2P 002: 2P -8.047679603 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507728266 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.422 0.000 0.000 -790.422 :1S 004: 1S -2844.631909690 Ry :2S 004: 2S -451.616099138 Ry :2PP004: 2P* -425.830401282 Ry :2P 004: 2P -395.465050600 Ry :3S 004: 3S -95.621003627 Ry :3PP004: 3P* -84.755040965 Ry :3P 004: 3P -78.836559601 Ry :3DD004: 3D* -59.814710997 Ry :3D 004: 3D -58.548553610 Ry :4S 004: 4S -18.327139088 Ry :4PP004: 4P* -14.330350090 Ry :4P 004: 4P -13.072612506 Ry :4DD004: 4D* -6.524271474 Ry :4D 004: 4D -6.306168627 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199820 0.000000 14883.119175 14889.318996 :RTO002: 2 12.227684 0.000000 2355.950833 2368.178517 :RTO003: 3 15.205225 0.000000 304.047043 319.252268 :RTO004: 4 321.400116 0.000000 350518.777997 350840.178113 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7200503 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667318 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055911 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188458 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435277 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305065 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664147 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058854 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189270 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435197 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003066 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002822 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000615 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000564 :DIS : CHARGE DISTANCE ( 0.0003066 for atom 1 spin 1) 0.0001767 :BIG check (qbig,qrms,qtot) 0.102D-03 0.150D-03 0.177D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73761 DISTAN 0.0002086 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0001897 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.350D+01 :INFO : Number of Memory Steps 8 Skipping 309 :INFO : Reduction 0.9963 Expected 0.7119 Next 0.7349 All 0.9615 :INFO : Bounds 0.114D+00 0.200D+00 0.136D+00 0.114D+00 :DIRM : MEMORY 8/8 RESCALE 3.499 RED 0.996 PRED 0.712 NEXT 0.735 :INFO : DMIXM and Projections 0.114D+00 0.735D+00 :DIRP : |BROYD|= 0.220D-03 |PRATT|= 0.313D-03 ANGLE= 118.2 DEGREES :DIRB : |BROYD|= 0.527D-03 |PRATT|= 0.961D-03 ANGLE= 61.5 DEGREES MSEC1 MIXING SCHEME WITH 0.114 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305341 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664201 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058719 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189250 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435160 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552078 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.217 0.000 0.000 49.217 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.275 0.000 0.000 127.275 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.217 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.275 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.217000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.275000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE705:705. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51496E+00 :EFG001: EFG = 1.63998 *10**21 V / m**2 V20 TOT/SRF= 1.42026 -0.07415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81999 0.00000 0.00000 -0.81999 0.00000 0.00000 0.00000 -0.81999 0.00000 0.00000 -0.81999 0.00000 0.00000 0.00000 1.63998 0.00000 0.00000 1.63998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.45824 *10**21 V / m**2 V20 TOT/SRF= -0.39685 -0.05028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22912 0.00000 0.00000 0.22912 0.00000 0.00000 0.00000 0.22912 0.00000 0.00000 0.22912 0.00000 0.00000 0.00000 -0.45824 0.00000 0.00000 -0.45824 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66633E+00 :EFG003: EFG = 1.22030 *10**21 V / m**2 V20 TOT/SRF= 1.05681 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61015 0.00000 0.00000 -0.61015 0.00000 0.00000 0.00000 -0.61015 0.00000 0.00000 -0.61015 0.00000 0.00000 0.00000 1.22030 0.00000 0.00000 1.22030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10428E+00 :EFG004: EFG = 1.15838 *10**21 V / m**2 V20 TOT/SRF= 1.00318 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57919 0.00000 0.00000 -0.57919 0.00000 0.00000 0.00000 -0.57919 0.00000 0.00000 -0.57919 0.00000 0.00000 0.00000 1.15838 0.00000 0.00000 1.15838 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.564 0.000 0.000 450.564 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.682 0.000 0.000 917.682 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682540E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682540E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819475E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819475E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749770E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749770E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125173E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125173E-02 :DEN : DENSITY INTEGRALS = -15949.664801 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22521 -0.39681 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61747 0.22521 -0.84268 v5,v5c,v5x -1.21137 -0.39681 -0.81456 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00385 -0.64522 v5,v5c,v5x 0.35862 1.00385 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189886 -3.3189886 -3.3138844 -3.3138844 -3.3052462 :EIG00006: -3.3040991 -1.6914362 -1.6739976 -0.7678050 -0.6601803 :EIG00011: -0.5031137 -0.5031137 -0.4784253 -0.4680915 -0.4680915 :EIG00016: -0.3797404 -0.2203825 -0.1126141 0.2689625 0.3084255 :EIG00021: 0.3147573 0.3306949 0.3306949 0.3433213 0.3433213 :EIG00026: 0.3572474 0.4005982 0.4062946 0.4062946 0.4522491 :EIG00031: 0.4522491 0.5168337 0.5500161 0.5807658 0.5848475 :EIG00036: 0.5848475 0.6047803 0.7367770 0.7876459 0.8005211 :EIG00041: 0.8005211 0.8124639 0.8748916 0.8801916 0.8893646 :EIG00046: 0.8893646 0.8988713 0.8988713 0.9006935 0.9023273 :EIG00051: 0.9107005 0.9107005 0.9147458 0.9194959 0.9240614 :EIG00056: 0.9240614 0.9551214 0.9734558 1.0001308 1.0323694 :EIG00061: 1.0558192 1.0891648 1.1239603 1.1239603 1.1248128 :EIG00066: 1.1299889 1.1299889 1.2249167 1.2981308 1.2981308 :EIG00071: 1.3101870 1.3895576 1.4508714 1.4508714 1.4801196 :EIG00076: 1.5033878 1.5182539 1.5731277 1.6779033 1.6779033 :EIG00081: 1.7018756 1.7509786 1.7509786 1.9063092 1.9476981 :EIG00086: 1.9476981 1.9626431 1.9909804 1.9909804 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383765 0.448576 2.00000000 :BAN00029: 29 0.400622 0.452705 2.00000000 :BAN00030: 30 0.424939 0.462602 2.00000000 :BAN00031: 31 0.452249 0.477691 2.00000000 :BAN00032: 32 0.464292 0.522738 2.00000000 :BAN00033: 33 0.491440 0.550016 2.00000000 :BAN00034: 34 0.492758 0.585295 1.99859242 :BAN00035: 35 0.520922 0.585295 1.99733957 :BAN00036: 36 0.530227 0.599185 1.77826796 :BAN00037: 37 0.550516 0.707934 0.12067247 :BAN00038: 38 0.551980 0.738326 0.10513731 :BAN00039: 39 0.627412 0.788640 0.00000000 :BAN00040: 40 0.627838 0.800521 0.00000000 :BAN00041: 41 0.791530 0.876916 0.00000000 :BAN00042: 42 0.812464 0.878091 0.00000000 :BAN00043: 43 0.856673 0.884082 0.00000000 Energy to separate low and high energystates: 0.16487 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08357 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65467 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868236 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3767 6.1094 0.0247 2.0966 4.2801 0.0000 1.2475 1.2983 1.0865 2.4771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3174 0.4107 6.0189 0.5060 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.750177 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906535 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6878 0.0984 0.0102 0.5634 1.1243 0.0000 0.0165 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4304 0.0004 -1.9302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6700 0.4120 0.0971 0.4997 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.368249 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418854 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3115 0.3253 0.0161 0.3696 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.302345 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446333 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3484 0.3605 0.3462 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.122445 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.394017247 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2027013129 = 26.1168654587 sum_i Sigma_oo(i)*n(i)/2= 81.5615643995 *n/2= 81.5639979308 :EORB -0.64109883426 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212912776 Ry :2S 001: 2S -59.140635024 Ry :2PP001: 2P* -50.842566257 Ry :2P 001: 2P -49.925166316 Ry :3S 001: 3S -5.805975657 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.384 0.000 0.000 -401.384 :1S 002: 1S -152.080418196 Ry :2S 002: 2S -11.709629694 Ry :2PP002: 2P* -8.114999065 Ry :2P 002: 2P -8.047683842 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507734262 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.395 0.000 0.000 -790.395 :1S 004: 1S -2844.631901406 Ry :2S 004: 2S -451.616092693 Ry :2PP004: 2P* -425.830394426 Ry :2P 004: 2P -395.465043889 Ry :3S 004: 3S -95.621000852 Ry :3PP004: 3P* -84.755038008 Ry :3P 004: 3P -78.836556829 Ry :3DD004: 3D* -59.814707719 Ry :3D 004: 3D -58.548550398 Ry :4S 004: 4S -18.327139851 Ry :4PP004: 4P* -14.330350937 Ry :4P 004: 4P -13.072613496 Ry :4DD004: 4D* -6.524272677 Ry :4D 004: 4D -6.306169872 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199787 0.000000 14883.119067 14889.318854 :RTO002: 2 12.227715 0.000000 2355.950805 2368.178521 :RTO003: 3 15.205232 0.000000 304.047043 319.252275 :RTO004: 4 321.400106 0.000000 350518.777839 350840.177945 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7200493 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667104 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056038 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188536 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435290 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305341 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664201 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058719 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189250 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435160 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002876 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002592 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000546 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000558 :DIS : CHARGE DISTANCE ( 0.0002876 for atom 1 spin 1) 0.0001643 :BIG check (qbig,qrms,qtot) 0.959D-04 0.140D-03 0.164D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73774 DISTAN 0.0002147 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0001811 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 8 Skipping 310 :INFO : Reduction 0.9928 Expected 0.7349 Next 0.6973 All 0.9627 :INFO : Bounds 0.119D+00 0.200D+00 0.143D+00 0.119D+00 :DIRM : MEMORY 8/8 RESCALE 3.440 RED 0.993 PRED 0.735 NEXT 0.697 :INFO : DMIXM and Projections 0.119D+00 0.697D+00 :DIRP : |BROYD|= 0.883D-03 |PRATT|= 0.329D-03 ANGLE= 85.3 DEGREES :DIRB : |BROYD|= 0.404D-02 |PRATT|= 0.959D-03 ANGLE= 37.9 DEGREES MSEC1 MIXING SCHEME WITH 0.119 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7307076 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664424 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057842 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189099 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435096 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552075 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.180 0.000 0.000 49.180 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.287 0.000 0.000 127.287 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.180 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.287 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.180000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.287000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE706:706. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51510E+00 :EFG001: EFG = 1.62231 *10**21 V / m**2 V20 TOT/SRF= 1.40496 -0.07414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81115 0.00000 0.00000 -0.81115 0.00000 0.00000 0.00000 -0.81115 0.00000 0.00000 -0.81115 0.00000 0.00000 0.00000 1.62231 0.00000 0.00000 1.62231 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.45937 *10**21 V / m**2 V20 TOT/SRF= -0.39782 -0.05021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22968 0.00000 0.00000 0.22968 0.00000 0.00000 0.00000 0.22968 0.00000 0.00000 0.22968 0.00000 0.00000 0.00000 -0.45937 0.00000 0.00000 -0.45937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66625E+00 :EFG003: EFG = 1.21995 *10**21 V / m**2 V20 TOT/SRF= 1.05650 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60997 0.00000 0.00000 -0.60997 0.00000 0.00000 0.00000 -0.60997 0.00000 0.00000 -0.60997 0.00000 0.00000 0.00000 1.21995 0.00000 0.00000 1.21995 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10424E+00 :EFG004: EFG = 1.15953 *10**21 V / m**2 V20 TOT/SRF= 1.00418 0.00522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57976 0.00000 0.00000 -0.57976 0.00000 0.00000 0.00000 -0.57976 0.00000 0.00000 -0.57976 0.00000 0.00000 0.00000 1.15953 0.00000 0.00000 1.15953 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.415 0.000 0.000 449.415 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.556 0.000 0.000 918.556 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679903E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679903E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821354E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821354E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749839E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749839E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125330E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125330E-02 :DEN : DENSITY INTEGRALS = -15949.665981 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22513 -0.39672 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22513 -0.84268 v5,v5c,v5x -1.21129 -0.39672 -0.81457 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35863 1.00385 -0.64522 v5,v5c,v5x 0.35863 1.00385 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189299 -3.3189299 -3.3138259 -3.3138259 -3.3051785 :EIG00006: -3.3040314 -1.6914744 -1.6740340 -0.7678679 -0.6602587 :EIG00011: -0.5031586 -0.5031586 -0.4784532 -0.4681334 -0.4681334 :EIG00016: -0.3797711 -0.2203281 -0.1125730 0.2689495 0.3084560 :EIG00021: 0.3146872 0.3306396 0.3306396 0.3433813 0.3433813 :EIG00026: 0.3572510 0.4006718 0.4063482 0.4063482 0.4521827 :EIG00031: 0.4521827 0.5168990 0.5500873 0.5808010 0.5849169 :EIG00036: 0.5849169 0.6048410 0.7367730 0.7876502 0.8005537 :EIG00041: 0.8005537 0.8124534 0.8749533 0.8801526 0.8893305 :EIG00046: 0.8893305 0.8988487 0.8988487 0.9006664 0.9023047 :EIG00051: 0.9106766 0.9106766 0.9147712 0.9194633 0.9240291 :EIG00056: 0.9240291 0.9550791 0.9734475 1.0000958 1.0323638 :EIG00061: 1.0557749 1.0891764 1.1239642 1.1239642 1.1247832 :EIG00066: 1.1299866 1.1299866 1.2249062 1.2981212 1.2981212 :EIG00071: 1.3101765 1.3895725 1.4508758 1.4508758 1.4801667 :EIG00076: 1.5034324 1.5182666 1.5731078 1.6779305 1.6779305 :EIG00081: 1.7019309 1.7509524 1.7509524 1.9063203 1.9476878 :EIG00086: 1.9476878 1.9626623 1.9910070 1.9910070 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383734 0.448630 2.00000000 :BAN00029: 29 0.400696 0.452668 2.00000000 :BAN00030: 30 0.424897 0.462660 2.00000000 :BAN00031: 31 0.452183 0.477761 2.00000000 :BAN00032: 32 0.464354 0.522804 2.00000000 :BAN00033: 33 0.491470 0.550087 2.00000000 :BAN00034: 34 0.492826 0.585363 1.99854838 :BAN00035: 35 0.520992 0.585363 1.99723422 :BAN00036: 36 0.530278 0.599210 1.77844519 :BAN00037: 37 0.550566 0.707961 0.12064129 :BAN00038: 38 0.552033 0.738327 0.10513092 :BAN00039: 39 0.627474 0.788663 0.00000000 :BAN00040: 40 0.627899 0.800554 0.00000000 :BAN00041: 41 0.791557 0.876881 0.00000000 :BAN00042: 42 0.812453 0.878063 0.00000000 :BAN00043: 43 0.856660 0.884061 0.00000000 Energy to separate low and high energystates: 0.16494 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08361 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65472 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867885 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3767 6.1091 0.0247 2.0966 4.2801 0.0000 1.2474 1.2983 1.0865 2.4769 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3174 0.4107 6.0186 0.5061 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.755202 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906639 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6879 0.0984 0.0102 0.5635 1.1244 0.0000 0.0165 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1472 0.0178 -0.3346 0.0014 -1.4305 0.0004 -1.9303 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6701 0.4121 0.0970 0.4998 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.369964 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418965 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3116 0.3253 0.0161 0.3696 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.302079 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446369 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3483 0.3605 0.3462 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.119640 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.393367781 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2027013129 = 26.1168654587 sum_i Sigma_oo(i)*n(i)/2= 81.5615643995 *n/2= 81.5639979308 :EORB -0.64109883426 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212827214 Ry :2S 001: 2S -59.140583966 Ry :2PP001: 2P* -50.842511017 Ry :2P 001: 2P -49.925111436 Ry :3S 001: 3S -5.805917666 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.640 0.000 0.000 -400.640 :1S 002: 1S -152.080447447 Ry :2S 002: 2S -11.709636886 Ry :2PP002: 2P* -8.115008140 Ry :2P 002: 2P -8.047692825 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507814485 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.013 0.000 0.000 -791.013 :1S 004: 1S -2844.631874299 Ry :2S 004: 2S -451.616073981 Ry :2PP004: 2P* -425.830373845 Ry :2P 004: 2P -395.465023966 Ry :3S 004: 3S -95.620999444 Ry :3PP004: 3P* -84.755035722 Ry :3P 004: 3P -78.836555481 Ry :3DD004: 3D* -59.814703887 Ry :3D 004: 3D -58.548546892 Ry :4S 004: 4S -18.327159270 Ry :4PP004: 4P* -14.330371008 Ry :4P 004: 4P -13.072634568 Ry :4DD004: 4D* -6.524295490 Ry :4D 004: 4D -6.306193000 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199330 0.000000 14883.119495 14889.318825 :RTO002: 2 12.227852 0.000000 2355.950623 2368.178475 :RTO003: 3 15.205299 0.000000 304.047038 319.252336 :RTO004: 4 321.399698 0.000000 350518.776423 350840.176121 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7202494 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663594 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057083 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189646 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435646 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7307076 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664424 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057842 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189099 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435096 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002157 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000852 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000559 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000641 :DIS : CHARGE DISTANCE ( 0.0002157 for atom 1 spin 1) 0.0001053 :BIG check (qbig,qrms,qtot) 0.719D-04 0.874D-04 0.105D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73814 DISTAN 0.0002061 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0000962 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.322D+01 :INFO : Number of Memory Steps 8 Skipping 311 :INFO : Reduction 0.7756 Expected 0.6973 Next 0.5976 All 0.5907 :INFO : Bounds 0.200D+00 0.200D+00 0.167D+00 0.167D+00 :DIRM : MEMORY 8/8 RESCALE 3.219 RED 0.776 PRED 0.697 NEXT 0.598 :INFO : DMIXM and Projections 0.167D+00 0.598D+00 :DIRP : |BROYD|= 0.158D-02 |PRATT|= 0.417D-03 ANGLE= 13.5 DEGREES :DIRB : |BROYD|= 0.305D-02 |PRATT|= 0.793D-03 ANGLE= 14.9 DEGREES MSEC1 MIXING SCHEME WITH 0.167 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7307985 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663680 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057744 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189282 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435301 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552005 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.775 0.000 0.000 48.775 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.543 0.000 0.000 127.543 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.775 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.543 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.775000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.543000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE707:707. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51510E+00 :EFG001: EFG = 1.61782 *10**21 V / m**2 V20 TOT/SRF= 1.40107 -0.07415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80891 0.00000 0.00000 -0.80891 0.00000 0.00000 0.00000 -0.80891 0.00000 0.00000 -0.80891 0.00000 0.00000 0.00000 1.61782 0.00000 0.00000 1.61782 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.46537 *10**21 V / m**2 V20 TOT/SRF= -0.40302 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23268 0.00000 0.00000 0.23268 0.00000 0.00000 0.00000 0.23268 0.00000 0.00000 0.23268 0.00000 0.00000 0.00000 -0.46537 0.00000 0.00000 -0.46537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66624E+00 :EFG003: EFG = 1.22302 *10**21 V / m**2 V20 TOT/SRF= 1.05917 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61151 0.00000 0.00000 -0.61151 0.00000 0.00000 0.00000 -0.61151 0.00000 0.00000 -0.61151 0.00000 0.00000 0.00000 1.22302 0.00000 0.00000 1.22302 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.13631 *10**21 V / m**2 V20 TOT/SRF= 0.98407 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56816 0.00000 0.00000 -0.56816 0.00000 0.00000 0.00000 -0.56816 0.00000 0.00000 -0.56816 0.00000 0.00000 0.00000 1.13631 0.00000 0.00000 1.13631 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.264 0.000 0.000 448.264 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.472 0.000 0.000 919.472 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679020E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679020E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818118E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818118E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748996E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748996E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125535E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125535E-02 :DEN : DENSITY INTEGRALS = -15949.662307 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39672 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22511 -0.84268 v5,v5c,v5x -1.21124 -0.39672 -0.81452 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35863 1.00384 -0.64522 v5,v5c,v5x 0.35863 1.00384 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189744 -3.3189744 -3.3138706 -3.3138706 -3.3052092 :EIG00006: -3.3040622 -1.6914771 -1.6740365 -0.7678673 -0.6602564 :EIG00011: -0.5031616 -0.5031616 -0.4784573 -0.4681362 -0.4681362 :EIG00016: -0.3797731 -0.2203250 -0.1125752 0.2689418 0.3084417 :EIG00021: 0.3146854 0.3306404 0.3306404 0.3433700 0.3433700 :EIG00026: 0.3572430 0.4006417 0.4063432 0.4063432 0.4521840 :EIG00031: 0.4521840 0.5168778 0.5500526 0.5807767 0.5848990 :EIG00036: 0.5848990 0.6047987 0.7367619 0.7876404 0.8005375 :EIG00041: 0.8005375 0.8124501 0.8749341 0.8801501 0.8893284 :EIG00046: 0.8893284 0.8988479 0.8988479 0.9006652 0.9022998 :EIG00051: 0.9106758 0.9106758 0.9147710 0.9194593 0.9240278 :EIG00056: 0.9240278 0.9550745 0.9734457 1.0000874 1.0323622 :EIG00061: 1.0557702 1.0891746 1.1239592 1.1239592 1.1247745 :EIG00066: 1.1299880 1.1299880 1.2248987 1.2981146 1.2981146 :EIG00071: 1.3101756 1.3895688 1.4508711 1.4508711 1.4801582 :EIG00076: 1.5034340 1.5182547 1.5730910 1.6779222 1.6779222 :EIG00081: 1.7019313 1.7509437 1.7509437 1.9063122 1.9476808 :EIG00086: 1.9476808 1.9626572 1.9910042 1.9910042 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383731 0.448623 2.00000000 :BAN00029: 29 0.400665 0.452665 2.00000000 :BAN00030: 30 0.424894 0.462638 2.00000000 :BAN00031: 31 0.452184 0.477734 2.00000000 :BAN00032: 32 0.464331 0.522782 2.00000000 :BAN00033: 33 0.491449 0.550053 2.00000000 :BAN00034: 34 0.492802 0.585346 1.99854288 :BAN00035: 35 0.520966 0.585346 1.99721859 :BAN00036: 36 0.530253 0.599188 1.77850318 :BAN00037: 37 0.550546 0.707942 0.12062268 :BAN00038: 38 0.552012 0.738315 0.10511268 :BAN00039: 39 0.627439 0.788650 0.00000000 :BAN00040: 40 0.627865 0.800537 0.00000000 :BAN00041: 41 0.791541 0.876878 0.00000000 :BAN00042: 42 0.812450 0.878058 0.00000000 :BAN00043: 43 0.856655 0.884058 0.00000000 Energy to separate low and high energystates: 0.16494 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08358 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65425 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868753 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1099 0.0246 2.0965 4.2801 0.0000 1.2518 1.2995 1.0837 2.4750 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2714 0.0905 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4006 0.3173 0.4109 6.0195 0.5061 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.614239 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906713 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0984 0.0102 0.5635 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4305 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4125 1.6702 0.4120 0.0970 0.4997 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.369380 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418853 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3114 0.3253 0.0161 0.3699 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302307 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446234 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3480 0.3604 0.3463 0.1565 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.109643 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.393540885 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.203306307 = 26.1167672853 sum_i Sigma_oo(i)*n(i)/2= 81.5608671907 *n/2= 81.5657165847 :EORB -0.64126253926 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212937787 Ry :2S 001: 2S -59.140662073 Ry :2PP001: 2P* -50.842593098 Ry :2P 001: 2P -49.925193165 Ry :3S 001: 3S -5.805959621 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.499 0.000 0.000 -399.499 :1S 002: 1S -152.080473089 Ry :2S 002: 2S -11.709644646 Ry :2PP002: 2P* -8.115017510 Ry :2P 002: 2P -8.047702137 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507790053 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.792 0.000 0.000 -791.792 :1S 004: 1S -2844.631895407 Ry :2S 004: 2S -451.616090741 Ry :2PP004: 2P* -425.830391600 Ry :2P 004: 2P -395.465041371 Ry :3S 004: 3S -95.621007471 Ry :3PP004: 3P* -84.755044164 Ry :3P 004: 3P -78.836563526 Ry :3DD004: 3D* -59.814713079 Ry :3D 004: 3D -58.548555937 Ry :4S 004: 4S -18.327161064 Ry :4PP004: 4P* -14.330372696 Ry :4P 004: 4P -13.072636043 Ry :4DD004: 4D* -6.524296771 Ry :4D 004: 4D -6.306194229 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202042 0.000000 14883.120624 14889.322666 :RTO002: 2 12.228694 0.000000 2355.950469 2368.179162 :RTO003: 3 15.205234 0.000000 304.047017 319.252251 :RTO004: 4 321.398794 0.000000 350518.775536 350840.174330 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7188589 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8672269 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057818 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188530 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434302 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7307985 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663680 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057744 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189282 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435301 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008851 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000341 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000649 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000720 :DIS : CHARGE DISTANCE ( 0.0008851 for atom 1 spin 1) 0.0002640 :BIG check (qbig,qrms,qtot) 0.295D-03 0.315D-03 0.264D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73729 DISTAN 0.0002206 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0004019 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.328D+01 :INFO : Number of Memory Steps 8 Skipping 312 :INFO : Reduction 3.0494 Expected 0.5976 Next 0.1303 All 3.5824 :INFO : Bounds 0.837D-01 0.200D+00 0.768D+00 0.837D-01 :DIRM : MEMORY 8/8 RESCALE 3.276 RED 3.049 PRED 0.598 NEXT 0.130 :INFO : DMIXM and Projections 0.837D-01 0.130D+00 :DIRP : |BROYD|= 0.482D-03 |PRATT|= 0.227D-03 ANGLE= 49.3 DEGREES :DIRB : |BROYD|= 0.218D-02 |PRATT|= 0.143D-02 ANGLE= 36.8 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7307574 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664168 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057502 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189304 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435239 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551445 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.765 0.000 0.000 48.765 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.680 0.000 0.000 127.680 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.765 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.680 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.765000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.680000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE708:708. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51512E+00 :EFG001: EFG = 1.61417 *10**21 V / m**2 V20 TOT/SRF= 1.39792 -0.07420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80709 0.00000 0.00000 -0.80709 0.00000 0.00000 0.00000 -0.80709 0.00000 0.00000 -0.80709 0.00000 0.00000 0.00000 1.61417 0.00000 0.00000 1.61417 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.46455 *10**21 V / m**2 V20 TOT/SRF= -0.40231 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23227 0.00000 0.00000 0.23227 0.00000 0.00000 0.00000 0.23227 0.00000 0.00000 0.23227 0.00000 0.00000 0.00000 -0.46455 0.00000 0.00000 -0.46455 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66622E+00 :EFG003: EFG = 1.22339 *10**21 V / m**2 V20 TOT/SRF= 1.05948 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61169 0.00000 0.00000 -0.61169 0.00000 0.00000 0.00000 -0.61169 0.00000 0.00000 -0.61169 0.00000 0.00000 0.00000 1.22339 0.00000 0.00000 1.22339 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.13801 *10**21 V / m**2 V20 TOT/SRF= 0.98555 0.00524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56901 0.00000 0.00000 -0.56901 0.00000 0.00000 0.00000 -0.56901 0.00000 0.00000 -0.56901 0.00000 0.00000 0.00000 1.13801 0.00000 0.00000 1.13801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.147 0.000 0.000 448.147 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.050 0.000 0.000 920.050 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4677453E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4677453E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818535E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818535E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749095E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749095E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125503E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125503E-02 :DEN : DENSITY INTEGRALS = -15949.663242 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22510 -0.39669 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61758 0.22510 -0.84268 v5,v5c,v5x -1.21123 -0.39669 -0.81454 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00383 -0.64522 v5,v5c,v5x 0.35862 1.00383 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189448 -3.3189448 -3.3138409 -3.3138409 -3.3051391 :EIG00006: -3.3039920 -1.6914913 -1.6740506 -0.7678802 -0.6602702 :EIG00011: -0.5031765 -0.5031765 -0.4784689 -0.4681509 -0.4681509 :EIG00016: -0.3797834 -0.2203207 -0.1125726 0.2689394 0.3084574 :EIG00021: 0.3146715 0.3306293 0.3306293 0.3433936 0.3433936 :EIG00026: 0.3572445 0.4006614 0.4063564 0.4063564 0.4521734 :EIG00031: 0.4521734 0.5169266 0.5500771 0.5808109 0.5849341 :EIG00036: 0.5849341 0.6048212 0.7367606 0.7876487 0.8005553 :EIG00041: 0.8005553 0.8124465 0.8749495 0.8801362 0.8893149 :EIG00046: 0.8893149 0.8988370 0.8988370 0.9006530 0.9022903 :EIG00051: 0.9106645 0.9106645 0.9147728 0.9194478 0.9240147 :EIG00056: 0.9240147 0.9550617 0.9734412 1.0000774 1.0323601 :EIG00061: 1.0557564 1.0891775 1.1239563 1.1239563 1.1247695 :EIG00066: 1.1299828 1.1299828 1.2248982 1.2981108 1.2981108 :EIG00071: 1.3101736 1.3895692 1.4508679 1.4508679 1.4801635 :EIG00076: 1.5034348 1.5182587 1.5730847 1.6779272 1.6779272 :EIG00081: 1.7019398 1.7509367 1.7509367 1.9063172 1.9476776 :EIG00086: 1.9476776 1.9626601 1.9910069 1.9910069 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383728 0.448641 2.00000000 :BAN00029: 29 0.400685 0.452661 2.00000000 :BAN00030: 30 0.424891 0.462673 2.00000000 :BAN00031: 31 0.452173 0.477762 2.00000000 :BAN00032: 32 0.464366 0.522832 2.00000000 :BAN00033: 33 0.491470 0.550077 2.00000000 :BAN00034: 34 0.492838 0.585380 1.99853617 :BAN00035: 35 0.521001 0.585380 1.99720236 :BAN00036: 36 0.530287 0.599217 1.77840412 :BAN00037: 37 0.550561 0.707958 0.12067922 :BAN00038: 38 0.552032 0.738316 0.10517813 :BAN00039: 39 0.627470 0.788663 0.00000000 :BAN00040: 40 0.627896 0.800555 0.00000000 :BAN00041: 41 0.791557 0.876865 0.00000000 :BAN00042: 42 0.812447 0.878048 0.00000000 :BAN00043: 43 0.856651 0.884050 0.00000000 Energy to separate low and high energystates: 0.16495 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08361 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65429 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868461 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1096 0.0246 2.0965 4.2801 0.0000 1.2516 1.2995 1.0838 2.4747 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4006 0.3173 0.4109 6.0192 0.5061 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.626820 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906803 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0984 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4306 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4126 1.6703 0.4120 0.0970 0.4997 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.369199 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418868 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3115 0.3253 0.0161 0.3699 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302282 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446275 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2882 0.3480 0.3604 0.3463 0.1565 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.109793 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.392844635 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.203306307 = 26.1167672853 sum_i Sigma_oo(i)*n(i)/2= 81.5608671907 *n/2= 81.5657165847 :EORB -0.64126253926 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212897400 Ry :2S 001: 2S -59.140619686 Ry :2PP001: 2P* -50.842551075 Ry :2P 001: 2P -49.925151109 Ry :3S 001: 3S -5.805915789 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.400 0.000 0.000 -399.400 :1S 002: 1S -152.080500931 Ry :2S 002: 2S -11.709661882 Ry :2PP002: 2P* -8.115035594 Ry :2P 002: 2P -8.047720176 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507797617 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.302 0.000 0.000 -792.302 :1S 004: 1S -2844.631884585 Ry :2S 004: 2S -451.616084671 Ry :2PP004: 2P* -425.830384522 Ry :2P 004: 2P -395.465034650 Ry :3S 004: 3S -95.621009649 Ry :3PP004: 3P* -84.755045939 Ry :3P 004: 3P -78.836565700 Ry :3DD004: 3D* -59.814714182 Ry :3D 004: 3D -58.548557184 Ry :4S 004: 4S -18.327170605 Ry :4PP004: 4P* -14.330382429 Ry :4P 004: 4P -13.072646094 Ry :4DD004: 4D* -6.524307344 Ry :4D 004: 4D -6.306204901 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201878 0.000000 14883.120560 14889.322438 :RTO002: 2 12.228764 0.000000 2355.950669 2368.179434 :RTO003: 3 15.205223 0.000000 304.047010 319.252233 :RTO004: 4 321.398951 0.000000 350518.773339 350840.172290 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7191497 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669348 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058728 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188678 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434711 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7307574 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664168 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057502 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189304 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435239 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006450 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001096 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000610 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000385 :DIS : CHARGE DISTANCE ( 0.0006450 for atom 1 spin 1) 0.0002135 :BIG check (qbig,qrms,qtot) 0.215D-03 0.233D-03 0.214D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73727 DISTAN 0.0001959 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0003245 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.333D+01 :INFO : Number of Memory Steps 8 Skipping 313 :INFO : Reduction 0.8488 Expected 0.1303 Next 0.2046 All 0.8096 :INFO : Bounds 0.103D+00 0.200D+00 0.489D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.326 RED 0.849 PRED 0.130 NEXT 0.205 :INFO : DMIXM and Projections 0.103D+00 0.205D+00 :DIRP : |BROYD|= 0.344D-03 |PRATT|= 0.253D-03 ANGLE= 99.3 DEGREES :DIRB : |BROYD|= 0.107D-02 |PRATT|= 0.143D-02 ANGLE= 142.5 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7307703 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664075 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057599 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189193 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435281 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551378 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.747 0.000 0.000 48.747 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.748 0.000 0.000 127.748 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.747 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.748 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.747000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.748000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE709:709. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51513E+00 :EFG001: EFG = 1.60865 *10**21 V / m**2 V20 TOT/SRF= 1.39313 -0.07417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80433 0.00000 0.00000 -0.80433 0.00000 0.00000 0.00000 -0.80433 0.00000 0.00000 -0.80433 0.00000 0.00000 0.00000 1.60865 0.00000 0.00000 1.60865 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.46573 *10**21 V / m**2 V20 TOT/SRF= -0.40333 -0.05018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23286 0.00000 0.00000 0.23286 0.00000 0.00000 0.00000 0.23286 0.00000 0.00000 0.23286 0.00000 0.00000 0.00000 -0.46573 0.00000 0.00000 -0.46573 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66622E+00 :EFG003: EFG = 1.22236 *10**21 V / m**2 V20 TOT/SRF= 1.05859 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61118 0.00000 0.00000 -0.61118 0.00000 0.00000 0.00000 -0.61118 0.00000 0.00000 -0.61118 0.00000 0.00000 0.00000 1.22236 0.00000 0.00000 1.22236 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.13868 *10**21 V / m**2 V20 TOT/SRF= 0.98613 0.00523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56934 0.00000 0.00000 -0.56934 0.00000 0.00000 0.00000 -0.56934 0.00000 0.00000 -0.56934 0.00000 0.00000 0.00000 1.13868 0.00000 0.00000 1.13868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.221 0.000 0.000 448.221 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.480 0.000 0.000 919.480 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4678914E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4678914E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818129E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818129E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749047E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749047E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125512E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125512E-02 :DEN : DENSITY INTEGRALS = -15949.663798 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22509 -0.39669 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61759 0.22509 -0.84268 v5,v5c,v5x -1.21122 -0.39669 -0.81453 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35863 1.00384 -0.64522 v5,v5c,v5x 0.35863 1.00384 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189473 -3.3189473 -3.3138435 -3.3138435 -3.3051588 :EIG00006: -3.3040117 -1.6914879 -1.6740469 -0.7678861 -0.6602800 :EIG00011: -0.5031743 -0.5031743 -0.4784650 -0.4681482 -0.4681482 :EIG00016: -0.3797821 -0.2203111 -0.1125637 0.2689391 0.3084587 :EIG00021: 0.3146649 0.3306239 0.3306239 0.3433940 0.3433940 :EIG00026: 0.3572448 0.4006674 0.4063610 0.4063610 0.4521648 :EIG00031: 0.4521648 0.5169159 0.5500782 0.5808033 0.5849304 :EIG00036: 0.5849304 0.6048235 0.7367627 0.7876468 0.8005547 :EIG00041: 0.8005547 0.8124479 0.8749530 0.8801404 0.8893195 :EIG00046: 0.8893195 0.8988417 0.8988417 0.9006577 0.9022950 :EIG00051: 0.9106697 0.9106697 0.9147769 0.9194519 0.9240195 :EIG00056: 0.9240195 0.9550627 0.9734455 1.0000795 1.0323626 :EIG00061: 1.0557583 1.0891793 1.1239607 1.1239607 1.1247694 :EIG00066: 1.1299861 1.1299861 1.2248995 1.2981127 1.2981127 :EIG00071: 1.3101731 1.3895728 1.4508728 1.4508728 1.4801712 :EIG00076: 1.5034438 1.5182624 1.5730879 1.6779307 1.6779307 :EIG00081: 1.7019461 1.7509378 1.7509378 1.9063183 1.9476798 :EIG00086: 1.9476798 1.9626635 1.9910107 1.9910107 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383723 0.448642 2.00000000 :BAN00029: 29 0.400691 0.452656 2.00000000 :BAN00030: 30 0.424885 0.462668 2.00000000 :BAN00031: 31 0.452165 0.477762 2.00000000 :BAN00032: 32 0.464362 0.522821 2.00000000 :BAN00033: 33 0.491468 0.550078 2.00000000 :BAN00034: 34 0.492833 0.585376 1.99853340 :BAN00035: 35 0.520997 0.585376 1.99719579 :BAN00036: 36 0.530281 0.599210 1.77846750 :BAN00037: 37 0.550564 0.707957 0.12065292 :BAN00038: 38 0.552032 0.738318 0.10515039 :BAN00039: 39 0.627469 0.788663 0.00000000 :BAN00040: 40 0.627894 0.800555 0.00000000 :BAN00041: 41 0.791557 0.876869 0.00000000 :BAN00042: 42 0.812448 0.878052 0.00000000 :BAN00043: 43 0.856653 0.884053 0.00000000 Energy to separate low and high energystates: 0.16496 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08361 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65428 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868544 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1097 0.0246 2.0965 4.2801 0.0000 1.2517 1.2995 1.0837 2.4748 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2713 0.0905 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4006 0.3173 0.4109 6.0193 0.5061 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.621888 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906767 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0984 0.0102 0.5635 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4306 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4126 1.6703 0.4120 0.0970 0.4997 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.369416 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418898 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3115 0.3253 0.0161 0.3699 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302332 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446253 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2882 0.3480 0.3604 0.3463 0.1565 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.109224 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.392972616 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.203306307 = 26.1167672853 sum_i Sigma_oo(i)*n(i)/2= 81.5608671907 *n/2= 81.5657165847 :EORB -0.64126253926 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212905512 Ry :2S 001: 2S -59.140632843 Ry :2PP001: 2P* -50.842563641 Ry :2P 001: 2P -49.925163726 Ry :3S 001: 3S -5.805924991 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.547 0.000 0.000 -399.547 :1S 002: 1S -152.080474707 Ry :2S 002: 2S -11.709642855 Ry :2PP002: 2P* -8.115016007 Ry :2P 002: 2P -8.047700620 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507821381 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.765 0.000 0.000 -791.765 :1S 004: 1S -2844.631878627 Ry :2S 004: 2S -451.616077767 Ry :2PP004: 2P* -425.830377780 Ry :2P 004: 2P -395.465027849 Ry :3S 004: 3S -95.621002193 Ry :3PP004: 3P* -84.755038501 Ry :3P 004: 3P -78.836558265 Ry :3DD004: 3D* -59.814706739 Ry :3D 004: 3D -58.548549739 Ry :4S 004: 4S -18.327164417 Ry :4PP004: 4P* -14.330376316 Ry :4P 004: 4P -13.072640077 Ry :4DD004: 4D* -6.524301512 Ry :4D 004: 4D -6.306199100 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201887 0.000000 14883.120749 14889.322636 :RTO002: 2 12.228711 0.000000 2355.950454 2368.179165 :RTO003: 3 15.205279 0.000000 304.047023 319.252302 :RTO004: 4 321.398682 0.000000 350518.774793 350840.173475 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7190419 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670182 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058359 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188976 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434486 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7307703 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664075 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057599 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189193 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435281 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007539 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000714 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000198 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000571 :DIS : CHARGE DISTANCE ( 0.0007539 for atom 1 spin 1) 0.0002256 :BIG check (qbig,qrms,qtot) 0.251D-03 0.269D-03 0.226D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73751 DISTAN 0.0002046 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0003584 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 314 :INFO : Reduction 1.0749 Expected 0.2046 Next 0.1093 All 1.1025 :INFO : Bounds 0.937D-01 0.200D+00 0.915D+00 0.937D-01 :DIRM : MEMORY 8/8 RESCALE 3.405 RED 1.075 PRED 0.205 NEXT 0.109 :INFO : DMIXM and Projections 0.937D-01 0.109D+00 :DIRP : |BROYD|= 0.801D-03 |PRATT|= 0.245D-03 ANGLE= 93.1 DEGREES :DIRB : |BROYD|= 0.142D-02 |PRATT|= 0.143D-02 ANGLE= 72.6 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7308035 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663890 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057468 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189378 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435245 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551400 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.674 0.000 0.000 48.674 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.715 0.000 0.000 127.715 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.674 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.715 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.674000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.715000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE710:710. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51510E+00 :EFG001: EFG = 1.62515 *10**21 V / m**2 V20 TOT/SRF= 1.40742 -0.07420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81257 0.00000 0.00000 -0.81257 0.00000 0.00000 0.00000 -0.81257 0.00000 0.00000 -0.81257 0.00000 0.00000 0.00000 1.62515 0.00000 0.00000 1.62515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46567 *10**21 V / m**2 V20 TOT/SRF= -0.40329 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23284 0.00000 0.00000 0.23284 0.00000 0.00000 0.00000 0.23284 0.00000 0.00000 0.23284 0.00000 0.00000 0.00000 -0.46567 0.00000 0.00000 -0.46567 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66622E+00 :EFG003: EFG = 1.22465 *10**21 V / m**2 V20 TOT/SRF= 1.06057 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61232 0.00000 0.00000 -0.61232 0.00000 0.00000 0.00000 -0.61232 0.00000 0.00000 -0.61232 0.00000 0.00000 0.00000 1.22465 0.00000 0.00000 1.22465 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.13247 *10**21 V / m**2 V20 TOT/SRF= 0.98075 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56623 0.00000 0.00000 -0.56623 0.00000 0.00000 0.00000 -0.56623 0.00000 0.00000 -0.56623 0.00000 0.00000 0.00000 1.13247 0.00000 0.00000 1.13247 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.053 0.000 0.000 448.053 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.663 0.000 0.000 920.663 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4676487E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4676487E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818034E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818034E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748929E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748929E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125531E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125531E-02 :DEN : DENSITY INTEGRALS = -15949.662030 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22510 -0.39670 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22510 -0.84268 v5,v5c,v5x -1.21123 -0.39670 -0.81452 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00383 -0.64521 v5,v5c,v5x 0.35862 1.00383 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189483 -3.3189483 -3.3138443 -3.3138443 -3.3051626 :EIG00006: -3.3040155 -1.6914904 -1.6740498 -0.7678737 -0.6602613 :EIG00011: -0.5031739 -0.5031739 -0.4784693 -0.4681486 -0.4681486 :EIG00016: -0.3797831 -0.2203314 -0.1125816 0.2689399 0.3084479 :EIG00021: 0.3146787 0.3306349 0.3306349 0.3433814 0.3433814 :EIG00026: 0.3572434 0.4006541 0.4063457 0.4063457 0.4521805 :EIG00031: 0.4521805 0.5169090 0.5500733 0.5807984 0.5849210 :EIG00036: 0.5849210 0.6048178 0.7367583 0.7876440 0.8005472 :EIG00041: 0.8005472 0.8124446 0.8749432 0.8801352 0.8893138 :EIG00046: 0.8893138 0.8988353 0.8988353 0.9006518 0.9022878 :EIG00051: 0.9106622 0.9106622 0.9147671 0.9194462 0.9240131 :EIG00056: 0.9240131 0.9550654 0.9734362 1.0000777 1.0323554 :EIG00061: 1.0557591 1.0891730 1.1239532 1.1239532 1.1247698 :EIG00066: 1.1299808 1.1299808 1.2248943 1.2981092 1.2981092 :EIG00071: 1.3101719 1.3895652 1.4508646 1.4508646 1.4801565 :EIG00076: 1.5034266 1.5182531 1.5730813 1.6779210 1.6779210 :EIG00081: 1.7019291 1.7509365 1.7509365 1.9063127 1.9476760 :EIG00086: 1.9476760 1.9626529 1.9910013 1.9910013 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383730 0.448631 2.00000000 :BAN00029: 29 0.400678 0.452664 2.00000000 :BAN00030: 30 0.424894 0.462660 2.00000000 :BAN00031: 31 0.452180 0.477752 2.00000000 :BAN00032: 32 0.464353 0.522814 2.00000000 :BAN00033: 33 0.491463 0.550073 2.00000000 :BAN00034: 34 0.492826 0.585367 1.99853924 :BAN00035: 35 0.520991 0.585367 1.99721016 :BAN00036: 36 0.530275 0.599206 1.77844700 :BAN00037: 37 0.550557 0.707951 0.12065831 :BAN00038: 38 0.552026 0.738313 0.10515479 :BAN00039: 39 0.627461 0.788656 0.00000000 :BAN00040: 40 0.627887 0.800547 0.00000000 :BAN00041: 41 0.791550 0.876864 0.00000000 :BAN00042: 42 0.812445 0.878046 0.00000000 :BAN00043: 43 0.856649 0.884048 0.00000000 Energy to separate low and high energystates: 0.16494 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08360 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65428 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868511 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1097 0.0246 2.0965 4.2801 0.0000 1.2517 1.2995 1.0837 2.4748 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4006 0.3173 0.4109 6.0192 0.5061 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.620926 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906799 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0984 0.0102 0.5635 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3346 0.0014 -1.4306 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4126 1.6703 0.4120 0.0970 0.4997 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.369227 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418846 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3114 0.3253 0.0161 0.3699 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302150 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446274 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2882 0.3480 0.3604 0.3463 0.1565 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.109996 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.393126223 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.203306307 = 26.1167672853 sum_i Sigma_oo(i)*n(i)/2= 81.5608671907 *n/2= 81.5657165847 :EORB -0.64126253926 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212890116 Ry :2S 001: 2S -59.140614360 Ry :2PP001: 2P* -50.842545172 Ry :2P 001: 2P -49.925145263 Ry :3S 001: 3S -5.805925152 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.215 0.000 0.000 -399.215 :1S 002: 1S -152.080512725 Ry :2S 002: 2S -11.709671732 Ry :2PP002: 2P* -8.115045608 Ry :2P 002: 2P -8.047730184 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507782406 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.862 0.000 0.000 -792.862 :1S 004: 1S -2844.631900885 Ry :2S 004: 2S -451.616099496 Ry :2PP004: 2P* -425.830399699 Ry :2P 004: 2P -395.465049703 Ry :3S 004: 3S -95.621020720 Ry :3PP004: 3P* -84.755057203 Ry :3P 004: 3P -78.836576746 Ry :3DD004: 3D* -59.814725806 Ry :3D 004: 3D -58.548568733 Ry :4S 004: 4S -18.327175996 Ry :4PP004: 4P* -14.330387592 Ry :4P 004: 4P -13.072650933 Ry :4DD004: 4D* -6.524311593 Ry :4D 004: 4D -6.306209047 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201952 0.000000 14883.120237 14889.322188 :RTO002: 2 12.228795 0.000000 2355.950712 2368.179507 :RTO003: 3 15.205192 0.000000 304.047005 319.252197 :RTO004: 4 321.399124 0.000000 350518.772734 350840.171857 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7191035 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669850 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058680 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188462 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434704 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7308035 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663890 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057468 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189378 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435245 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006427 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001087 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000877 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000386 :DIS : CHARGE DISTANCE ( 0.0006427 for atom 1 spin 1) 0.0002194 :BIG check (qbig,qrms,qtot) 0.214D-03 0.233D-03 0.219D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73690 DISTAN 0.0002152 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0003412 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 8 Skipping 315 :INFO : Reduction 1.0030 Expected 0.1093 Next 0.1031 All 0.9553 :INFO : Bounds 0.981D-01 0.200D+00 0.970D+00 0.981D-01 :DIRM : MEMORY 8/8 RESCALE 3.436 RED 1.003 PRED 0.109 NEXT 0.103 :INFO : DMIXM and Projections 0.981D-01 0.103D+00 :DIRP : |BROYD|= 0.525D-03 |PRATT|= 0.272D-03 ANGLE= 124.6 DEGREES :DIRB : |BROYD|= 0.118D-02 |PRATT|= 0.143D-02 ANGLE= 140.9 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7308737 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663650 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057366 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189347 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435269 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551389 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.838 0.000 0.000 48.838 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.801 0.000 0.000 127.801 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.838 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.801 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.838000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.801000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE711:711. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51510E+00 :EFG001: EFG = 1.63497 *10**21 V / m**2 V20 TOT/SRF= 1.41592 -0.07416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81748 0.00000 0.00000 -0.81748 0.00000 0.00000 0.00000 -0.81748 0.00000 0.00000 -0.81748 0.00000 0.00000 0.00000 1.63497 0.00000 0.00000 1.63497 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46832 *10**21 V / m**2 V20 TOT/SRF= -0.40558 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23416 0.00000 0.00000 0.23416 0.00000 0.00000 0.00000 0.23416 0.00000 0.00000 0.23416 0.00000 0.00000 0.00000 -0.46832 0.00000 0.00000 -0.46832 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66622E+00 :EFG003: EFG = 1.22513 *10**21 V / m**2 V20 TOT/SRF= 1.06099 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61256 0.00000 0.00000 -0.61256 0.00000 0.00000 0.00000 -0.61256 0.00000 0.00000 -0.61256 0.00000 0.00000 0.00000 1.22513 0.00000 0.00000 1.22513 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.12739 *10**21 V / m**2 V20 TOT/SRF= 0.97635 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56370 0.00000 0.00000 -0.56370 0.00000 0.00000 0.00000 -0.56370 0.00000 0.00000 -0.56370 0.00000 0.00000 0.00000 1.12739 0.00000 0.00000 1.12739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.026 0.000 0.000 448.026 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 921.053 0.000 0.000 921.053 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4675935E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4675935E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817054E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817054E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748704E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748704E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125538E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125538E-02 :DEN : DENSITY INTEGRALS = -15949.661367 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22509 -0.39669 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61758 0.22509 -0.84268 v5,v5c,v5x -1.21121 -0.39669 -0.81451 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00383 -0.64521 v5,v5c,v5x 0.35862 1.00383 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189423 -3.3189423 -3.3138384 -3.3138384 -3.3051958 :EIG00006: -3.3040488 -1.6914915 -1.6740507 -0.7678783 -0.6602683 :EIG00011: -0.5031749 -0.5031749 -0.4784704 -0.4681493 -0.4681493 :EIG00016: -0.3797861 -0.2203336 -0.1125836 0.2689391 0.3084423 :EIG00021: 0.3146736 0.3306303 0.3306303 0.3433730 0.3433730 :EIG00026: 0.3572429 0.4006623 0.4063404 0.4063404 0.4521739 :EIG00031: 0.4521739 0.5168890 0.5500819 0.5807843 0.5849113 :EIG00036: 0.5849113 0.6048284 0.7367569 0.7876378 0.8005403 :EIG00041: 0.8005403 0.8124413 0.8749457 0.8801326 0.8893117 :EIG00046: 0.8893117 0.8988334 0.8988334 0.9006501 0.9022857 :EIG00051: 0.9106602 0.9106602 0.9147643 0.9194437 0.9240105 :EIG00056: 0.9240105 0.9550657 0.9734318 1.0000762 1.0323500 :EIG00061: 1.0557587 1.0891693 1.1239533 1.1239533 1.1247676 :EIG00066: 1.1299792 1.1299792 1.2248896 1.2981070 1.2981070 :EIG00071: 1.3101667 1.3895640 1.4508646 1.4508646 1.4801578 :EIG00076: 1.5034252 1.5182515 1.5730783 1.6779189 1.6779189 :EIG00081: 1.7019253 1.7509339 1.7509339 1.9063101 1.9476744 :EIG00086: 1.9476744 1.9626478 1.9909990 1.9909990 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383725 0.448626 2.00000000 :BAN00029: 29 0.400686 0.452658 2.00000000 :BAN00030: 30 0.424887 0.462650 2.00000000 :BAN00031: 31 0.452174 0.477752 2.00000000 :BAN00032: 32 0.464344 0.522794 2.00000000 :BAN00033: 33 0.491457 0.550082 2.00000000 :BAN00034: 34 0.492819 0.585358 1.99853680 :BAN00035: 35 0.520986 0.585358 1.99720555 :BAN00036: 36 0.530266 0.599194 1.77853849 :BAN00037: 37 0.550561 0.707947 0.12061231 :BAN00038: 38 0.552027 0.738312 0.10510685 :BAN00039: 39 0.627461 0.788650 0.00000000 :BAN00040: 40 0.627886 0.800540 0.00000000 :BAN00041: 41 0.791543 0.876862 0.00000000 :BAN00042: 42 0.812441 0.878044 0.00000000 :BAN00043: 43 0.856645 0.884045 0.00000000 Energy to separate low and high energystates: 0.16494 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08359 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65427 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868564 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1097 0.0246 2.0965 4.2801 0.0000 1.2518 1.2994 1.0836 2.4749 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4006 0.3173 0.4109 6.0193 0.5061 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.609882 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906791 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0984 0.0102 0.5635 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3346 0.0014 -1.4306 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4125 1.6703 0.4120 0.0970 0.4997 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.369407 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418862 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3115 0.3253 0.0161 0.3699 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302014 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446261 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2882 0.3480 0.3604 0.3463 0.1565 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.109728 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.393448292 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.203306307 = 26.1167672853 sum_i Sigma_oo(i)*n(i)/2= 81.5608671907 *n/2= 81.5657165847 :EORB -0.64126253926 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212873321 Ry :2S 001: 2S -59.140608861 Ry :2PP001: 2P* -50.842537995 Ry :2P 001: 2P -49.925138237 Ry :3S 001: 3S -5.805932277 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.156 0.000 0.000 -399.156 :1S 002: 1S -152.080514714 Ry :2S 002: 2S -11.709675007 Ry :2PP002: 2P* -8.115048804 Ry :2P 002: 2P -8.047733386 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507797374 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 793.189 0.000 0.000 -793.189 :1S 004: 1S -2844.631904912 Ry :2S 004: 2S -451.616103904 Ry :2PP004: 2P* -425.830404024 Ry :2P 004: 2P -395.465054056 Ry :3S 004: 3S -95.621025567 Ry :3PP004: 3P* -84.755062035 Ry :3P 004: 3P -78.836581581 Ry :3DD004: 3D* -59.814730612 Ry :3D 004: 3D -58.548573543 Ry :4S 004: 4S -18.327179829 Ry :4PP004: 4P* -14.330391324 Ry :4P 004: 4P -13.072654542 Ry :4DD004: 4D* -6.524314934 Ry :4D 004: 4D -6.306212347 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201985 0.000000 14883.120004 14889.321989 :RTO002: 2 12.228830 0.000000 2355.950621 2368.179451 :RTO003: 3 15.205221 0.000000 304.047015 319.252236 :RTO004: 4 321.399085 0.000000 350518.772257 350840.171342 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7190083 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670386 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058599 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188619 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434569 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7308737 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663650 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057366 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189347 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435269 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006898 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001119 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000668 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000524 :DIS : CHARGE DISTANCE ( 0.0006898 for atom 1 spin 1) 0.0002302 :BIG check (qbig,qrms,qtot) 0.230D-03 0.249D-03 0.230D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73669 DISTAN 0.0002437 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0003733 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.345D+01 :INFO : Number of Memory Steps 8 Skipping 316 :INFO : Reduction 1.1136 Expected 0.1031 Next 0.1422 All 1.0954 :INFO : Bounds 0.896D-01 0.200D+00 0.703D+00 0.896D-01 :DIRM : MEMORY 8/8 RESCALE 3.454 RED 1.114 PRED 0.103 NEXT 0.142 :INFO : DMIXM and Projections 0.896D-01 0.142D+00 :DIRP : |BROYD|= 0.977D-03 |PRATT|= 0.283D-03 ANGLE= 68.0 DEGREES :DIRB : |BROYD|= 0.140D-02 |PRATT|= 0.143D-02 ANGLE= 90.6 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7308059 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663852 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057622 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189318 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435179 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551407 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.870 0.000 0.000 48.870 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.864 0.000 0.000 127.864 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.870 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.864 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.870000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.864000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE712:712. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51509E+00 :EFG001: EFG = 1.63568 *10**21 V / m**2 V20 TOT/SRF= 1.41654 -0.07417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81784 0.00000 0.00000 -0.81784 0.00000 0.00000 0.00000 -0.81784 0.00000 0.00000 -0.81784 0.00000 0.00000 0.00000 1.63568 0.00000 0.00000 1.63568 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.46154 *10**21 V / m**2 V20 TOT/SRF= -0.39970 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23077 0.00000 0.00000 0.23077 0.00000 0.00000 0.00000 0.23077 0.00000 0.00000 0.23077 0.00000 0.00000 0.00000 -0.46154 0.00000 0.00000 -0.46154 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66623E+00 :EFG003: EFG = 1.22398 *10**21 V / m**2 V20 TOT/SRF= 1.06000 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61199 0.00000 0.00000 -0.61199 0.00000 0.00000 0.00000 -0.61199 0.00000 0.00000 -0.61199 0.00000 0.00000 0.00000 1.22398 0.00000 0.00000 1.22398 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.14153 *10**21 V / m**2 V20 TOT/SRF= 0.98860 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57077 0.00000 0.00000 -0.57077 0.00000 0.00000 0.00000 -0.57077 0.00000 0.00000 -0.57077 0.00000 0.00000 0.00000 1.14153 0.00000 0.00000 1.14153 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.317 0.000 0.000 448.317 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.445 0.000 0.000 920.445 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4676794E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4676794E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820096E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820096E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749290E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749290E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125459E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125459E-02 :DEN : DENSITY INTEGRALS = -15949.662145 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39671 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22511 -0.84268 v5,v5c,v5x -1.21125 -0.39671 -0.81454 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00384 -0.64522 v5,v5c,v5x 0.35862 1.00384 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189372 -3.3189372 -3.3138331 -3.3138331 -3.3051828 :EIG00006: -3.3040357 -1.6914868 -1.6740462 -0.7678714 -0.6602594 :EIG00011: -0.5031693 -0.5031693 -0.4784665 -0.4681439 -0.4681439 :EIG00016: -0.3797812 -0.2203335 -0.1125801 0.2689429 0.3084450 :EIG00021: 0.3146823 0.3306371 0.3306371 0.3433772 0.3433772 :EIG00026: 0.3572454 0.4006615 0.4063435 0.4063435 0.4521819 :EIG00031: 0.4521819 0.5168947 0.5500829 0.5807911 0.5849143 :EIG00036: 0.5849143 0.6048306 0.7367615 0.7876431 0.8005472 :EIG00041: 0.8005472 0.8124451 0.8749488 0.8801367 0.8893157 :EIG00046: 0.8893157 0.8988357 0.8988357 0.9006533 0.9022891 :EIG00051: 0.9106623 0.9106623 0.9147660 0.9194472 0.9240144 :EIG00056: 0.9240144 0.9550707 0.9734344 1.0000821 1.0323532 :EIG00061: 1.0557640 1.0891714 1.1239549 1.1239549 1.1247720 :EIG00066: 1.1299810 1.1299810 1.2248947 1.2981121 1.2981121 :EIG00071: 1.3101717 1.3895659 1.4508666 1.4508666 1.4801598 :EIG00076: 1.5034271 1.5182538 1.5730872 1.6779214 1.6779214 :EIG00081: 1.7019257 1.7509407 1.7509407 1.9063122 1.9476787 :EIG00086: 1.9476787 1.9626517 1.9910013 1.9910013 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383731 0.448626 2.00000000 :BAN00029: 29 0.400685 0.452664 2.00000000 :BAN00030: 30 0.424894 0.462654 2.00000000 :BAN00031: 31 0.452182 0.477754 2.00000000 :BAN00032: 32 0.464348 0.522800 2.00000000 :BAN00033: 33 0.491462 0.550083 2.00000000 :BAN00034: 34 0.492822 0.585361 1.99854069 :BAN00035: 35 0.520989 0.585361 1.99721487 :BAN00036: 36 0.530272 0.599200 1.77849829 :BAN00037: 37 0.550561 0.707952 0.12062560 :BAN00038: 38 0.552028 0.738316 0.10512055 :BAN00039: 39 0.627465 0.788656 0.00000000 :BAN00040: 40 0.627890 0.800547 0.00000000 :BAN00041: 41 0.791550 0.876866 0.00000000 :BAN00042: 42 0.812445 0.878048 0.00000000 :BAN00043: 43 0.856649 0.884049 0.00000000 Energy to separate low and high energystates: 0.16494 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08360 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65427 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868553 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1097 0.0246 2.0965 4.2801 0.0000 1.2518 1.2994 1.0836 2.4749 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4006 0.3173 0.4109 6.0193 0.5061 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.612320 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906778 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0984 0.0102 0.5635 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3346 0.0014 -1.4306 0.0004 -1.9303 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4125 1.6703 0.4120 0.0970 0.4997 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.369541 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418853 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3114 0.3253 0.0161 0.3699 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302106 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446265 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2882 0.3480 0.3604 0.3463 0.1565 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.110652 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.393077603 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.203306307 = 26.1167672853 sum_i Sigma_oo(i)*n(i)/2= 81.5608671907 *n/2= 81.5657165847 :EORB -0.64126253926 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212858148 Ry :2S 001: 2S -59.140593745 Ry :2PP001: 2P* -50.842523073 Ry :2P 001: 2P -49.925123295 Ry :3S 001: 3S -5.805923612 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.457 0.000 0.000 -399.457 :1S 002: 1S -152.080492098 Ry :2S 002: 2S -11.709661201 Ry :2PP002: 2P* -8.115034175 Ry :2P 002: 2P -8.047718788 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507789066 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.696 0.000 0.000 -792.696 :1S 004: 1S -2844.631916141 Ry :2S 004: 2S -451.616112443 Ry :2PP004: 2P* -425.830413146 Ry :2P 004: 2P -395.465062974 Ry :3S 004: 3S -95.621029203 Ry :3PP004: 3P* -84.755065915 Ry :3P 004: 3P -78.836585210 Ry :3DD004: 3D* -59.814734908 Ry :3D 004: 3D -58.548577750 Ry :4S 004: 4S -18.327178738 Ry :4PP004: 4P* -14.330390149 Ry :4P 004: 4P -13.072653206 Ry :4DD004: 4D* -6.524313338 Ry :4D 004: 4D -6.306210699 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202091 0.000000 14883.119668 14889.321759 :RTO002: 2 12.228756 0.000000 2355.950804 2368.179559 :RTO003: 3 15.205222 0.000000 304.047013 319.252235 :RTO004: 4 321.399298 0.000000 350518.774098 350840.173396 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7190651 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670275 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058473 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188530 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434610 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7308059 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663852 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057622 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189318 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435179 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006482 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000792 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000699 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000464 :DIS : CHARGE DISTANCE ( 0.0006482 for atom 1 spin 1) 0.0002109 :BIG check (qbig,qrms,qtot) 0.216D-03 0.233D-03 0.211D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73709 DISTAN 0.0002240 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0003705 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 317 :INFO : Reduction 0.9564 Expected 0.1422 Next 0.0927 All 0.9895 :INFO : Bounds 0.905D-01 0.200D+00 0.108D+01 0.905D-01 :DIRM : MEMORY 8/8 RESCALE 3.540 RED 0.956 PRED 0.142 NEXT 0.093 :INFO : DMIXM and Projections 0.905D-01 0.927D-01 :DIRP : |BROYD|= 0.988D-03 |PRATT|= 0.270D-03 ANGLE= 85.6 DEGREES :DIRB : |BROYD|= 0.156D-02 |PRATT|= 0.143D-02 ANGLE= 68.8 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7308332 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663728 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057447 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189349 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435310 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551404 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.860 0.000 0.000 48.860 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.749 0.000 0.000 127.749 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.860 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.749 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.860000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.749000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE713:713. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51509E+00 :EFG001: EFG = 1.62137 *10**21 V / m**2 V20 TOT/SRF= 1.40415 -0.07419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81068 0.00000 0.00000 -0.81068 0.00000 0.00000 0.00000 -0.81068 0.00000 0.00000 -0.81068 0.00000 0.00000 0.00000 1.62137 0.00000 0.00000 1.62137 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46949 *10**21 V / m**2 V20 TOT/SRF= -0.40659 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23475 0.00000 0.00000 0.23475 0.00000 0.00000 0.00000 0.23475 0.00000 0.00000 0.23475 0.00000 0.00000 0.00000 -0.46949 0.00000 0.00000 -0.46949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66623E+00 :EFG003: EFG = 1.22468 *10**21 V / m**2 V20 TOT/SRF= 1.06060 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61234 0.00000 0.00000 -0.61234 0.00000 0.00000 0.00000 -0.61234 0.00000 0.00000 -0.61234 0.00000 0.00000 0.00000 1.22468 0.00000 0.00000 1.22468 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.12572 *10**21 V / m**2 V20 TOT/SRF= 0.97490 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56286 0.00000 0.00000 -0.56286 0.00000 0.00000 0.00000 -0.56286 0.00000 0.00000 -0.56286 0.00000 0.00000 0.00000 1.12572 0.00000 0.00000 1.12572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.159 0.000 0.000 448.159 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.353 0.000 0.000 920.353 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4677310E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4677310E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816574E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816574E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748638E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748638E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125594E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125594E-02 :DEN : DENSITY INTEGRALS = -15949.663228 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22510 -0.39671 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22510 -0.84268 v5,v5c,v5x -1.21122 -0.39671 -0.81451 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00383 -0.64521 v5,v5c,v5x 0.35862 1.00383 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189473 -3.3189473 -3.3138433 -3.3138433 -3.3051745 :EIG00006: -3.3040274 -1.6914837 -1.6740431 -0.7678696 -0.6602579 :EIG00011: -0.5031675 -0.5031675 -0.4784636 -0.4681422 -0.4681422 :EIG00016: -0.3797788 -0.2203343 -0.1125848 0.2689416 0.3084447 :EIG00021: 0.3146826 0.3306382 0.3306382 0.3433765 0.3433765 :EIG00026: 0.3572448 0.4006544 0.4063418 0.4063418 0.4521837 :EIG00031: 0.4521837 0.5169002 0.5500742 0.5807928 0.5849165 :EIG00036: 0.5849165 0.6048197 0.7367589 0.7876428 0.8005444 :EIG00041: 0.8005444 0.8124464 0.8749417 0.8801430 0.8893213 :EIG00046: 0.8893213 0.8988417 0.8988417 0.9006585 0.9022932 :EIG00051: 0.9106694 0.9106694 0.9147667 0.9194531 0.9240208 :EIG00056: 0.9240208 0.9550708 0.9734409 1.0000821 1.0323580 :EIG00061: 1.0557653 1.0891734 1.1239548 1.1239548 1.1247725 :EIG00066: 1.1299834 1.1299834 1.2248952 1.2981104 1.2981104 :EIG00071: 1.3101728 1.3895651 1.4508660 1.4508660 1.4801557 :EIG00076: 1.5034246 1.5182523 1.5730827 1.6779205 1.6779205 :EIG00081: 1.7019253 1.7509388 1.7509388 1.9063121 1.9476772 :EIG00086: 1.9476772 1.9626517 1.9910002 1.9910002 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383732 0.448628 2.00000000 :BAN00029: 29 0.400678 0.452665 2.00000000 :BAN00030: 30 0.424896 0.462655 2.00000000 :BAN00031: 31 0.452184 0.477750 2.00000000 :BAN00032: 32 0.464348 0.522805 2.00000000 :BAN00033: 33 0.491460 0.550074 2.00000000 :BAN00034: 34 0.492822 0.585363 1.99853890 :BAN00035: 35 0.520987 0.585363 1.99720974 :BAN00036: 36 0.530271 0.599202 1.77846994 :BAN00037: 37 0.550557 0.707950 0.12064297 :BAN00038: 38 0.552025 0.738313 0.10513846 :BAN00039: 39 0.627459 0.788655 0.00000000 :BAN00040: 40 0.627885 0.800544 0.00000000 :BAN00041: 41 0.791547 0.876871 0.00000000 :BAN00042: 42 0.812446 0.878053 0.00000000 :BAN00043: 43 0.856652 0.884053 0.00000000 Energy to separate low and high energystates: 0.16494 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08360 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65427 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868532 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1097 0.0246 2.0965 4.2801 0.0000 1.2517 1.2995 1.0837 2.4748 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4006 0.3173 0.4109 6.0192 0.5061 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.617118 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906799 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0984 0.0102 0.5635 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3346 0.0014 -1.4305 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4125 1.6703 0.4120 0.0970 0.4997 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.369246 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418851 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3114 0.3253 0.0161 0.3699 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302183 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446261 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2882 0.3480 0.3604 0.3463 0.1565 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.109413 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.393107959 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.203306307 = 26.1167672853 sum_i Sigma_oo(i)*n(i)/2= 81.5608671907 *n/2= 81.5657165847 :EORB -0.64126253926 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212864779 Ry :2S 001: 2S -59.140598802 Ry :2PP001: 2P* -50.842527929 Ry :2P 001: 2P -49.925128175 Ry :3S 001: 3S -5.805928103 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.309 0.000 0.000 -399.309 :1S 002: 1S -152.080508003 Ry :2S 002: 2S -11.709669988 Ry :2PP002: 2P* -8.115043685 Ry :2P 002: 2P -8.047728277 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507784398 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.563 0.000 0.000 -792.563 :1S 004: 1S -2844.631892630 Ry :2S 004: 2S -451.616090820 Ry :2PP004: 2P* -425.830391089 Ry :2P 004: 2P -395.465041068 Ry :3S 004: 3S -95.621011925 Ry :3PP004: 3P* -84.755048408 Ry :3P 004: 3P -78.836567965 Ry :3DD004: 3D* -59.814716989 Ry :3D 004: 3D -58.548559920 Ry :4S 004: 4S -18.327168015 Ry :4PP004: 4P* -14.330379631 Ry :4P 004: 4P -13.072643001 Ry :4DD004: 4D* -6.524303714 Ry :4D 004: 4D -6.306201177 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201974 0.000000 14883.119999 14889.321973 :RTO002: 2 12.228811 0.000000 2355.950462 2368.179273 :RTO003: 3 15.205209 0.000000 304.047011 319.252221 :RTO004: 4 321.398953 0.000000 350518.773167 350840.172121 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7190775 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670064 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058678 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188514 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434570 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7308332 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663728 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057447 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189349 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435310 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006536 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001131 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000778 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000532 :DIS : CHARGE DISTANCE ( 0.0006536 for atom 1 spin 1) 0.0002244 :BIG check (qbig,qrms,qtot) 0.218D-03 0.237D-03 0.224D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73685 DISTAN 0.0002289 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0003563 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 318 :INFO : Reduction 0.9922 Expected 0.0927 Next 0.0930 All 0.9641 :INFO : Bounds 0.939D-01 0.200D+00 0.108D+01 0.939D-01 :DIRM : MEMORY 8/8 RESCALE 3.646 RED 0.992 PRED 0.093 NEXT 0.093 :INFO : DMIXM and Projections 0.939D-01 0.930D-01 :DIRP : |BROYD|= 0.124D-03 |PRATT|= 0.294D-03 ANGLE= 123.3 DEGREES :DIRB : |BROYD|= 0.229D-03 |PRATT|= 0.143D-02 ANGLE= 134.5 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7308413 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663689 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057457 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189351 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435297 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551398 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.850 0.000 0.000 48.850 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.790 0.000 0.000 127.790 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.850 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.790 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.850000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.790000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE714:714. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51510E+00 :EFG001: EFG = 1.62514 *10**21 V / m**2 V20 TOT/SRF= 1.40741 -0.07419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81257 0.00000 0.00000 -0.81257 0.00000 0.00000 0.00000 -0.81257 0.00000 0.00000 -0.81257 0.00000 0.00000 0.00000 1.62514 0.00000 0.00000 1.62514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46899 *10**21 V / m**2 V20 TOT/SRF= -0.40616 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23450 0.00000 0.00000 0.23450 0.00000 0.00000 0.00000 0.23450 0.00000 0.00000 0.23450 0.00000 0.00000 0.00000 -0.46899 0.00000 0.00000 -0.46899 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66623E+00 :EFG003: EFG = 1.22492 *10**21 V / m**2 V20 TOT/SRF= 1.06081 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61246 0.00000 0.00000 -0.61246 0.00000 0.00000 0.00000 -0.61246 0.00000 0.00000 -0.61246 0.00000 0.00000 0.00000 1.22492 0.00000 0.00000 1.22492 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.12619 *10**21 V / m**2 V20 TOT/SRF= 0.97531 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56310 0.00000 0.00000 -0.56310 0.00000 0.00000 0.00000 -0.56310 0.00000 0.00000 -0.56310 0.00000 0.00000 0.00000 1.12619 0.00000 0.00000 1.12619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.055 0.000 0.000 448.055 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.698 0.000 0.000 920.698 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4676856E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4676856E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816688E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816688E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748660E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748660E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125576E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125576E-02 :DEN : DENSITY INTEGRALS = -15949.662293 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22510 -0.39671 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61758 0.22510 -0.84268 v5,v5c,v5x -1.21121 -0.39671 -0.81451 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00383 -0.64521 v5,v5c,v5x 0.35862 1.00383 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189475 -3.3189475 -3.3138435 -3.3138435 -3.3051785 :EIG00006: -3.3040315 -1.6914877 -1.6740470 -0.7678741 -0.6602631 :EIG00011: -0.5031714 -0.5031714 -0.4784671 -0.4681458 -0.4681458 :EIG00016: -0.3797824 -0.2203326 -0.1125827 0.2689399 0.3084449 :EIG00021: 0.3146780 0.3306343 0.3306343 0.3433768 0.3433768 :EIG00026: 0.3572433 0.4006557 0.4063427 0.4063427 0.4521789 :EIG00031: 0.4521789 0.5168984 0.5500750 0.5807911 0.5849159 :EIG00036: 0.5849159 0.6048205 0.7367580 0.7876413 0.8005442 :EIG00041: 0.8005442 0.8124444 0.8749426 0.8801378 0.8893166 :EIG00046: 0.8893166 0.8988377 0.8988377 0.9006544 0.9022896 :EIG00051: 0.9106649 0.9106649 0.9147662 0.9194485 0.9240159 :EIG00056: 0.9240159 0.9550680 0.9734371 1.0000791 1.0323549 :EIG00061: 1.0557618 1.0891721 1.1239541 1.1239541 1.1247703 :EIG00066: 1.1299816 1.1299816 1.2248931 1.2981090 1.2981090 :EIG00071: 1.3101707 1.3895648 1.4508655 1.4508655 1.4801571 :EIG00076: 1.5034262 1.5182524 1.5730804 1.6779199 1.6779199 :EIG00081: 1.7019263 1.7509365 1.7509365 1.9063114 1.9476761 :EIG00086: 1.9476761 1.9626505 1.9910002 1.9910002 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383728 0.448628 2.00000000 :BAN00029: 29 0.400679 0.452662 2.00000000 :BAN00030: 30 0.424892 0.462654 2.00000000 :BAN00031: 31 0.452179 0.477751 2.00000000 :BAN00032: 32 0.464348 0.522803 2.00000000 :BAN00033: 33 0.491460 0.550075 2.00000000 :BAN00034: 34 0.492821 0.585362 1.99853756 :BAN00035: 35 0.520987 0.585362 1.99720666 :BAN00036: 36 0.530270 0.599200 1.77847325 :BAN00037: 37 0.550557 0.707949 0.12063552 :BAN00038: 38 0.552025 0.738313 0.10513129 :BAN00039: 39 0.627459 0.788654 0.00000000 :BAN00040: 40 0.627885 0.800544 0.00000000 :BAN00041: 41 0.791547 0.876866 0.00000000 :BAN00042: 42 0.812444 0.878048 0.00000000 :BAN00043: 43 0.856649 0.884049 0.00000000 Energy to separate low and high energystates: 0.16494 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08360 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65427 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868545 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1097 0.0246 2.0965 4.2801 0.0000 1.2517 1.2995 1.0837 2.4748 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4006 0.3173 0.4109 6.0193 0.5061 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.616067 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906790 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0984 0.0102 0.5635 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3346 0.0014 -1.4306 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4125 1.6703 0.4120 0.0970 0.4997 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.369291 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418856 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3115 0.3253 0.0161 0.3699 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302115 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446263 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2882 0.3480 0.3604 0.3463 0.1565 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.109540 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.393246430 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.203306307 = 26.1167672853 sum_i Sigma_oo(i)*n(i)/2= 81.5608671907 *n/2= 81.5657165847 :EORB -0.64126253926 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212875675 Ry :2S 001: 2S -59.140606435 Ry :2PP001: 2P* -50.842536082 Ry :2P 001: 2P -49.925136280 Ry :3S 001: 3S -5.805929768 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.200 0.000 0.000 -399.200 :1S 002: 1S -152.080507519 Ry :2S 002: 2S -11.709668525 Ry :2PP002: 2P* -8.115042287 Ry :2P 002: 2P -8.047726875 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507789560 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.871 0.000 0.000 -792.871 :1S 004: 1S -2844.631900952 Ry :2S 004: 2S -451.616098890 Ry :2PP004: 2P* -425.830399225 Ry :2P 004: 2P -395.465049181 Ry :3S 004: 3S -95.621019159 Ry :3PP004: 3P* -84.755055686 Ry :3P 004: 3P -78.836575190 Ry :3DD004: 3D* -59.814724355 Ry :3D 004: 3D -58.548567268 Ry :4S 004: 4S -18.327173735 Ry :4PP004: 4P* -14.330385292 Ry :4P 004: 4P -13.072648579 Ry :4DD004: 4D* -6.524309140 Ry :4D 004: 4D -6.306206577 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201972 0.000000 14883.120087 14889.322059 :RTO002: 2 12.228800 0.000000 2355.950530 2368.179330 :RTO003: 3 15.205212 0.000000 304.047011 319.252223 :RTO004: 4 321.399010 0.000000 350518.772912 350840.171922 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7190560 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670188 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058596 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188560 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434590 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7308413 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663689 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057457 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189351 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435297 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006684 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001043 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000743 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000514 :DIS : CHARGE DISTANCE ( 0.0006684 for atom 1 spin 1) 0.0002246 :BIG check (qbig,qrms,qtot) 0.223D-03 0.241D-03 0.225D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73677 DISTAN 0.0002343 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0003622 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 319 :INFO : Reduction 1.0202 Expected 0.0930 Next 0.0970 All 1.0168 :INFO : Bounds 0.923D-01 0.200D+00 0.103D+01 0.923D-01 :DIRM : MEMORY 8/8 RESCALE 3.783 RED 1.020 PRED 0.093 NEXT 0.097 :INFO : DMIXM and Projections 0.923D-01 0.970D-01 :DIRP : |BROYD|= 0.162D-03 |PRATT|= 0.307D-03 ANGLE= 100.6 DEGREES :DIRB : |BROYD|= 0.444D-03 |PRATT|= 0.144D-02 ANGLE= 72.0 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7308137 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663704 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057565 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189359 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435303 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551400 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.855 0.000 0.000 48.855 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.827 0.000 0.000 127.827 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.855 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.827 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.855000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.827000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE715:715. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51509E+00 :EFG001: EFG = 1.62574 *10**21 V / m**2 V20 TOT/SRF= 1.40793 -0.07419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81287 0.00000 0.00000 -0.81287 0.00000 0.00000 0.00000 -0.81287 0.00000 0.00000 -0.81287 0.00000 0.00000 0.00000 1.62574 0.00000 0.00000 1.62574 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46887 *10**21 V / m**2 V20 TOT/SRF= -0.40606 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23444 0.00000 0.00000 0.23444 0.00000 0.00000 0.00000 0.23444 0.00000 0.00000 0.23444 0.00000 0.00000 0.00000 -0.46887 0.00000 0.00000 -0.46887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66622E+00 :EFG003: EFG = 1.22522 *10**21 V / m**2 V20 TOT/SRF= 1.06107 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61261 0.00000 0.00000 -0.61261 0.00000 0.00000 0.00000 -0.61261 0.00000 0.00000 -0.61261 0.00000 0.00000 0.00000 1.22522 0.00000 0.00000 1.22522 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.12549 *10**21 V / m**2 V20 TOT/SRF= 0.97470 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56274 0.00000 0.00000 -0.56274 0.00000 0.00000 0.00000 -0.56274 0.00000 0.00000 -0.56274 0.00000 0.00000 0.00000 1.12549 0.00000 0.00000 1.12549 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.027 0.000 0.000 448.027 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.946 0.000 0.000 920.946 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4676908E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4676908E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816343E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816343E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748633E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748633E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125556E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125556E-02 :DEN : DENSITY INTEGRALS = -15949.661753 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22510 -0.39671 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61758 0.22510 -0.84268 v5,v5c,v5x -1.21122 -0.39671 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00383 -0.64521 v5,v5c,v5x 0.35862 1.00383 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189495 -3.3189495 -3.3138455 -3.3138455 -3.3051704 :EIG00006: -3.3040233 -1.6914892 -1.6740485 -0.7678747 -0.6602634 :EIG00011: -0.5031724 -0.5031724 -0.4784689 -0.4681469 -0.4681469 :EIG00016: -0.3797839 -0.2203337 -0.1125825 0.2689390 0.3084463 :EIG00021: 0.3146776 0.3306338 0.3306338 0.3433775 0.3433775 :EIG00026: 0.3572417 0.4006520 0.4063425 0.4063425 0.4521787 :EIG00031: 0.4521787 0.5169024 0.5500712 0.5807946 0.5849171 :EIG00036: 0.5849171 0.6048172 0.7367576 0.7876420 0.8005459 :EIG00041: 0.8005459 0.8124436 0.8749397 0.8801357 0.8893146 :EIG00046: 0.8893146 0.8988356 0.8988356 0.9006525 0.9022880 :EIG00051: 0.9106627 0.9106627 0.9147647 0.9194467 0.9240138 :EIG00056: 0.9240138 0.9550676 0.9734353 1.0000784 1.0323538 :EIG00061: 1.0557612 1.0891713 1.1239529 1.1239529 1.1247708 :EIG00066: 1.1299800 1.1299800 1.2248932 1.2981085 1.2981085 :EIG00071: 1.3101703 1.3895636 1.4508646 1.4508646 1.4801555 :EIG00076: 1.5034250 1.5182526 1.5730792 1.6779180 1.6779180 :EIG00081: 1.7019244 1.7509360 1.7509360 1.9063110 1.9476764 :EIG00086: 1.9476764 1.9626490 1.9909987 1.9909987 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383728 0.448627 2.00000000 :BAN00029: 29 0.400676 0.452661 2.00000000 :BAN00030: 30 0.424892 0.462656 2.00000000 :BAN00031: 31 0.452179 0.477749 2.00000000 :BAN00032: 32 0.464349 0.522808 2.00000000 :BAN00033: 33 0.491461 0.550071 2.00000000 :BAN00034: 34 0.492821 0.585363 1.99854002 :BAN00035: 35 0.520987 0.585363 1.99721219 :BAN00036: 36 0.530272 0.599203 1.77844901 :BAN00037: 37 0.550555 0.707950 0.12065173 :BAN00038: 38 0.552024 0.738312 0.10514704 :BAN00039: 39 0.627459 0.788655 0.00000000 :BAN00040: 40 0.627884 0.800546 0.00000000 :BAN00041: 41 0.791549 0.876864 0.00000000 :BAN00042: 42 0.812444 0.878047 0.00000000 :BAN00043: 43 0.856648 0.884048 0.00000000 Energy to separate low and high energystates: 0.16494 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08360 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65427 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868533 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1097 0.0246 2.0965 4.2801 0.0000 1.2517 1.2995 1.0837 2.4748 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4006 0.3173 0.4109 6.0192 0.5061 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.618921 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906785 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0984 0.0102 0.5635 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3346 0.0014 -1.4306 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4125 1.6703 0.4120 0.0970 0.4997 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.369110 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418856 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3115 0.3253 0.0161 0.3699 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302101 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446268 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2882 0.3480 0.3604 0.3463 0.1565 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.109798 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.393256253 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.203306307 = 26.1167672853 sum_i Sigma_oo(i)*n(i)/2= 81.5608671907 *n/2= 81.5657165847 :EORB -0.64126253926 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212889544 Ry :2S 001: 2S -59.140610640 Ry :2PP001: 2P* -50.842541558 Ry :2P 001: 2P -49.925141644 Ry :3S 001: 3S -5.805928083 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.139 0.000 0.000 -399.139 :1S 002: 1S -152.080503149 Ry :2S 002: 2S -11.709664107 Ry :2PP002: 2P* -8.115037862 Ry :2P 002: 2P -8.047722452 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507789192 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 793.101 0.000 0.000 -793.101 :1S 004: 1S -2844.631909801 Ry :2S 004: 2S -451.616106768 Ry :2PP004: 2P* -425.830407328 Ry :2P 004: 2P -395.465057205 Ry :3S 004: 3S -95.621024890 Ry :3PP004: 3P* -84.755061526 Ry :3P 004: 3P -78.836580914 Ry :3DD004: 3D* -59.814730391 Ry :3D 004: 3D -58.548573263 Ry :4S 004: 4S -18.327177008 Ry :4PP004: 4P* -14.330388497 Ry :4P 004: 4P -13.072651675 Ry :4DD004: 4D* -6.524312059 Ry :4D 004: 4D -6.306209463 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201980 0.000000 14883.120175 14889.322155 :RTO002: 2 12.228766 0.000000 2355.950592 2368.179358 :RTO003: 3 15.205209 0.000000 304.047011 319.252220 :RTO004: 4 321.399074 0.000000 350518.772757 350840.171830 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7190819 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670068 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058538 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188556 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434642 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7308137 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663704 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057565 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189359 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435303 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006376 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000891 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000757 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000489 :DIS : CHARGE DISTANCE ( 0.0006376 for atom 1 spin 1) 0.0002128 :BIG check (qbig,qrms,qtot) 0.213D-03 0.230D-03 0.213D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73667 DISTAN 0.0002349 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0003553 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 320 :INFO : Reduction 0.9918 Expected 0.0970 Next 0.3371 All 0.9823 :INFO : Bounds 0.940D-01 0.200D+00 0.297D+00 0.940D-01 :DIRM : MEMORY 8/8 RESCALE 4.250 RED 0.992 PRED 0.097 NEXT 0.337 :INFO : DMIXM and Projections 0.940D-01 0.337D+00 :DIRP : |BROYD|= 0.298D-02 |PRATT|= 0.352D-03 ANGLE= 19.4 DEGREES :DIRB : |BROYD|= 0.104D-01 |PRATT|= 0.144D-02 ANGLE= 26.3 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7304050 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665235 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057862 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189477 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435401 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551395 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.888 0.000 0.000 48.888 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.845 0.000 0.000 127.845 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.888 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.845 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.888000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.845000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE716:716. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51508E+00 :EFG001: EFG = 1.54859 *10**21 V / m**2 V20 TOT/SRF= 1.34112 -0.07450 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77429 0.00000 0.00000 -0.77429 0.00000 0.00000 0.00000 -0.77429 0.00000 0.00000 -0.77429 0.00000 0.00000 0.00000 1.54859 0.00000 0.00000 1.54859 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.46517 *10**21 V / m**2 V20 TOT/SRF= -0.40285 -0.05026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23259 0.00000 0.00000 0.23259 0.00000 0.00000 0.00000 0.23259 0.00000 0.00000 0.23259 0.00000 0.00000 0.00000 -0.46517 0.00000 0.00000 -0.46517 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66626E+00 :EFG003: EFG = 1.22427 *10**21 V / m**2 V20 TOT/SRF= 1.06025 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61214 0.00000 0.00000 -0.61214 0.00000 0.00000 0.00000 -0.61214 0.00000 0.00000 -0.61214 0.00000 0.00000 0.00000 1.22427 0.00000 0.00000 1.22427 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.12500 *10**21 V / m**2 V20 TOT/SRF= 0.97428 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56250 0.00000 0.00000 -0.56250 0.00000 0.00000 0.00000 -0.56250 0.00000 0.00000 -0.56250 0.00000 0.00000 0.00000 1.12500 0.00000 0.00000 1.12500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.610 0.000 0.000 448.610 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.137 0.000 0.000 918.137 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681197E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681197E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817207E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817207E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748790E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748790E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125709E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125709E-02 :DEN : DENSITY INTEGRALS = -15949.670769 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22514 -0.39678 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61753 0.22514 -0.84268 v5,v5c,v5x -1.21131 -0.39678 -0.81453 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64520 v5,v5c,v5x 0.35859 1.00379 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189736 -3.3189736 -3.3138695 -3.3138695 -3.3049187 :EIG00006: -3.3037713 -1.6914688 -1.6740295 -0.7678376 -0.6602134 :EIG00011: -0.5031538 -0.5031538 -0.4784514 -0.4681308 -0.4681308 :EIG00016: -0.3797589 -0.2203439 -0.1125950 0.2689449 0.3084832 :EIG00021: 0.3147157 0.3306685 0.3306685 0.3434245 0.3434245 :EIG00026: 0.3572449 0.4005938 0.4063594 0.4063594 0.4522279 :EIG00031: 0.4522279 0.5170519 0.5500233 0.5809033 0.5849885 :EIG00036: 0.5849885 0.6047534 0.7367628 0.7876873 0.8005887 :EIG00041: 0.8005887 0.8124681 0.8749157 0.8801720 0.8893452 :EIG00046: 0.8893452 0.8988618 0.8988618 0.9006780 0.9023135 :EIG00051: 0.9106926 0.9106926 0.9147742 0.9194803 0.9240483 :EIG00056: 0.9240483 0.9550766 0.9734765 1.0000969 1.0323956 :EIG00061: 1.0557769 1.0891952 1.1239498 1.1239498 1.1247924 :EIG00066: 1.1299911 1.1299911 1.2249276 1.2981189 1.2981189 :EIG00071: 1.3102027 1.3895661 1.4508610 1.4508610 1.4801281 :EIG00076: 1.5034078 1.5182606 1.5730951 1.6779242 1.6779242 :EIG00081: 1.7019308 1.7509521 1.7509521 1.9063288 1.9476854 :EIG00086: 1.9476854 1.9626741 1.9910021 1.9910021 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383765 0.448661 2.00000000 :BAN00029: 29 0.400618 0.452698 2.00000000 :BAN00030: 30 0.424942 0.462731 2.00000000 :BAN00031: 31 0.452228 0.477755 2.00000000 :BAN00032: 32 0.464419 0.522962 2.00000000 :BAN00033: 33 0.491507 0.550023 2.00000000 :BAN00034: 34 0.492880 0.585433 1.99856117 :BAN00035: 35 0.521028 0.585433 1.99725595 :BAN00036: 36 0.530345 0.599297 1.77769737 :BAN00037: 37 0.550533 0.707982 0.12099724 :BAN00038: 38 0.552022 0.738317 0.10550513 :BAN00039: 39 0.627472 0.788694 0.00000000 :BAN00040: 40 0.627898 0.800589 0.00000000 :BAN00041: 41 0.791590 0.876898 0.00000000 :BAN00042: 42 0.812468 0.878078 0.00000000 :BAN00043: 43 0.856679 0.884076 0.00000000 Energy to separate low and high energystates: 0.16492 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08368 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65435 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867964 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3767 6.1091 0.0247 2.0965 4.2801 0.0000 1.2508 1.2999 1.0843 2.4741 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4006 0.3174 0.4109 6.0187 0.5062 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.696793 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906943 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6882 0.0984 0.0102 0.5636 1.1246 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3346 0.0014 -1.4305 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4126 1.6704 0.4120 0.0970 0.4997 0.0098 0.5071 :VZZ002: EFG INSIDE SPHERE 2 = -0.366729 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418787 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4928 0.0472 0.0133 1.4798 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3114 0.3253 0.0161 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.303073 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446346 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3481 0.3605 0.3464 0.1565 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.109997 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.390747965 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.203306307 = 26.1167672853 sum_i Sigma_oo(i)*n(i)/2= 81.5608671907 *n/2= 81.5657165847 :EORB -0.64126253926 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212891647 Ry :2S 001: 2S -59.140562739 Ry :2PP001: 2P* -50.842500084 Ry :2P 001: 2P -49.925099608 Ry :3S 001: 3S -5.805857446 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.792 0.000 0.000 -399.792 :1S 002: 1S -152.080528206 Ry :2S 002: 2S -11.709675155 Ry :2PP002: 2P* -8.115050156 Ry :2P 002: 2P -8.047734699 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507707884 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.666 0.000 0.000 -790.666 :1S 004: 1S -2844.631828788 Ry :2S 004: 2S -451.616029546 Ry :2PP004: 2P* -425.830329255 Ry :2P 004: 2P -395.464979435 Ry :3S 004: 3S -95.620957081 Ry :3PP004: 3P* -84.754993207 Ry :3P 004: 3P -78.836513215 Ry :3DD004: 3D* -59.814661165 Ry :3D 004: 3D -58.548504238 Ry :4S 004: 4S -18.327128560 Ry :4PP004: 4P* -14.330340978 Ry :4P 004: 4P -13.072605422 Ry :4DD004: 4D* -6.524268333 Ry :4D 004: 4D -6.306166157 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201650 0.000000 14883.120866 14889.322516 :RTO002: 2 12.228712 0.000000 2355.950551 2368.179263 :RTO003: 3 15.205090 0.000000 304.046973 319.252063 :RTO004: 4 321.398768 0.000000 350518.772824 350840.171592 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7198832 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664381 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060123 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187870 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435422 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7304050 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665235 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057862 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189477 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435401 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001689 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002077 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001675 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000643 :DIS : CHARGE DISTANCE ( 0.0002077 for atom 2 spin 1) 0.0001521 :BIG check (qbig,qrms,qtot) 0.692D-04 0.114D-03 0.152D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73741 DISTAN 0.0001030 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0000874 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 321 :INFO : Reduction 0.3555 Expected 0.3371 Next 0.7344 All 0.2599 :INFO : Bounds 0.188D+00 0.200D+00 0.136D+00 0.136D+00 :DIRM : MEMORY 8/8 RESCALE 4.029 RED 0.355 PRED 0.337 NEXT 0.734 :INFO : DMIXM and Projections 0.136D+00 0.734D+00 :DIRP : |BROYD|= 0.511D-03 |PRATT|= 0.212D-03 ANGLE= 17.9 DEGREES :DIRB : |BROYD|= 0.141D-02 |PRATT|= 0.542D-03 ANGLE= 22.6 DEGREES MSEC1 MIXING SCHEME WITH 0.136 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303898 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665048 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058375 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189191 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435436 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551242 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.818 0.000 0.000 48.818 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.471 0.000 0.000 127.471 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.818 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.471 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.818000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.471000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE717:717. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51506E+00 :EFG001: EFG = 1.55109 *10**21 V / m**2 V20 TOT/SRF= 1.34328 -0.07449 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77554 0.00000 0.00000 -0.77554 0.00000 0.00000 0.00000 -0.77554 0.00000 0.00000 -0.77554 0.00000 0.00000 0.00000 1.55109 0.00000 0.00000 1.55109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46347 *10**21 V / m**2 V20 TOT/SRF= -0.40138 -0.05028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23174 0.00000 0.00000 0.23174 0.00000 0.00000 0.00000 0.23174 0.00000 0.00000 0.23174 0.00000 0.00000 0.00000 -0.46347 0.00000 0.00000 -0.46347 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66626E+00 :EFG003: EFG = 1.22480 *10**21 V / m**2 V20 TOT/SRF= 1.06071 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61240 0.00000 0.00000 -0.61240 0.00000 0.00000 0.00000 -0.61240 0.00000 0.00000 -0.61240 0.00000 0.00000 0.00000 1.22480 0.00000 0.00000 1.22480 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.12010 *10**21 V / m**2 V20 TOT/SRF= 0.97003 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56005 0.00000 0.00000 -0.56005 0.00000 0.00000 0.00000 -0.56005 0.00000 0.00000 -0.56005 0.00000 0.00000 0.00000 1.12010 0.00000 0.00000 1.12010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.019 0.000 0.000 449.019 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.214 0.000 0.000 918.214 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683337E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683337E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818048E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818048E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748650E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748650E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125702E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125702E-02 :DEN : DENSITY INTEGRALS = -15949.670922 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22513 -0.39679 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61755 0.22513 -0.84268 v5,v5c,v5x -1.21131 -0.39679 -0.81452 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35859 1.00380 -0.64521 v5,v5c,v5x 0.35859 1.00380 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189646 -3.3189646 -3.3138604 -3.3138604 -3.3049129 :EIG00006: -3.3037655 -1.6914677 -1.6740281 -0.7678530 -0.6602367 :EIG00011: -0.5031519 -0.5031519 -0.4784514 -0.4681282 -0.4681282 :EIG00016: -0.3797650 -0.2203427 -0.1125852 0.2689412 0.3084915 :EIG00021: 0.3147006 0.3306552 0.3306552 0.3434251 0.3434251 :EIG00026: 0.3572394 0.4005928 0.4063593 0.4063593 0.4522090 :EIG00031: 0.4522090 0.5170524 0.5500293 0.5809101 0.5849887 :EIG00036: 0.5849887 0.6047576 0.7367651 0.7876888 0.8005981 :EIG00041: 0.8005981 0.8124666 0.8749194 0.8801698 0.8893440 :EIG00046: 0.8893440 0.8988588 0.8988588 0.9006765 0.9023139 :EIG00051: 0.9106896 0.9106896 0.9147712 0.9194789 0.9240464 :EIG00056: 0.9240464 0.9550815 0.9734729 1.0001006 1.0323912 :EIG00061: 1.0557817 1.0891922 1.1239511 1.1239511 1.1247956 :EIG00066: 1.1299874 1.1299874 1.2249298 1.2981193 1.2981193 :EIG00071: 1.3101970 1.3895677 1.4508649 1.4508649 1.4801307 :EIG00076: 1.5034091 1.5182689 1.5730978 1.6779197 1.6779197 :EIG00081: 1.7019264 1.7509520 1.7509520 1.9063294 1.9476907 :EIG00086: 1.9476907 1.9626698 1.9909989 1.9909989 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383753 0.448654 2.00000000 :BAN00029: 29 0.400616 0.452682 2.00000000 :BAN00030: 30 0.424929 0.462731 2.00000000 :BAN00031: 31 0.452209 0.477754 2.00000000 :BAN00032: 32 0.464420 0.522962 2.00000000 :BAN00033: 33 0.491514 0.550029 2.00000000 :BAN00034: 34 0.492881 0.585433 1.99856928 :BAN00035: 35 0.521030 0.585433 1.99727548 :BAN00036: 36 0.530350 0.599303 1.77764089 :BAN00037: 37 0.550537 0.707990 0.12100502 :BAN00038: 38 0.552026 0.738320 0.10550934 :BAN00039: 39 0.627476 0.788701 0.00000000 :BAN00040: 40 0.627903 0.800598 0.00000000 :BAN00041: 41 0.791600 0.876896 0.00000000 :BAN00042: 42 0.812467 0.878077 0.00000000 :BAN00043: 43 0.856678 0.884075 0.00000000 Energy to separate low and high energystates: 0.16492 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08369 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65423 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871494 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3765 6.1130 0.0246 2.0965 4.2800 0.0000 1.2469 1.2993 1.0861 2.4808 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4008 0.3172 0.4110 6.0226 0.5059 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.751353 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.905547 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6870 0.0984 0.0102 0.5631 1.1239 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3346 0.0014 -1.4305 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0803 0.4128 1.6692 0.4119 0.0970 0.4997 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.357136 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418684 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4928 0.0472 0.0133 1.4797 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3113 0.3253 0.0161 0.3696 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.307369 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446049 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3807 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3482 0.3603 0.3462 0.1564 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.121430 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.394199913 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.181007436 = 26.1133103797 sum_i Sigma_oo(i)*n(i)/2= 81.5394129985 *n/2= 81.5494488492 :EORB -0.642149099908 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212841425 Ry :2S 001: 2S -59.140520572 Ry :2PP001: 2P* -50.842456375 Ry :2P 001: 2P -49.925056047 Ry :3S 001: 3S -5.805847619 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.136 0.000 0.000 -400.136 :1S 002: 1S -152.080463096 Ry :2S 002: 2S -11.709629476 Ry :2PP002: 2P* -8.115002912 Ry :2P 002: 2P -8.047687536 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507770476 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.736 0.000 0.000 -790.736 :1S 004: 1S -2844.631859341 Ry :2S 004: 2S -451.616055609 Ry :2PP004: 2P* -425.830356274 Ry :2P 004: 2P -395.465006115 Ry :3S 004: 3S -95.620974828 Ry :3PP004: 3P* -84.755011372 Ry :3P 004: 3P -78.836530942 Ry :3DD004: 3D* -59.814680037 Ry :3D 004: 3D -58.548522957 Ry :4S 004: 4S -18.327136628 Ry :4PP004: 4P* -14.330348710 Ry :4P 004: 4P -13.072612653 Ry :4DD004: 4D* -6.524274646 Ry :4D 004: 4D -6.306172308 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197009 0.000000 14883.120161 14889.317169 :RTO002: 2 12.225491 0.000000 2355.950343 2368.175834 :RTO003: 3 15.205148 0.000000 304.047014 319.252162 :RTO004: 4 321.395369 0.000000 350518.774569 350840.169937 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7164146 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8699684 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9046164 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4186842 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432449 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303898 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665048 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058375 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189191 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435436 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027234 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011015 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001900 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002159 :DIS : CHARGE DISTANCE ( 0.0027234 for atom 1 spin 1) 0.0010577 :BIG check (qbig,qrms,qtot) 0.908D-03 0.104D-02 0.106D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73729 DISTAN 0.0004189 :CHARG: CLM CHARGE TOTAL 6.14375 DISTAN 0.0007674 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 322 :INFO : Reduction 6.8449 Expected 0.7344 Next 0.1012 All 8.2339 :INFO : Bounds 0.681D-01 0.200D+00 0.988D+00 0.681D-01 :DIRM : MEMORY 8/8 RESCALE 4.048 RED 6.845 PRED 0.734 NEXT 0.101 :INFO : DMIXM and Projections 0.681D-01 0.101D+00 :DIRP : |BROYD|= 0.426D-03 |PRATT|= 0.434D-03 ANGLE= 78.8 DEGREES :DIRB : |BROYD|= 0.801D-03 |PRATT|= 0.223D-02 ANGLE= 61.8 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303869 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665240 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058053 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189393 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435379 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.555497 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.883 0.000 0.000 48.883 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.478 0.000 0.000 127.478 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.883 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.478 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.883000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.478000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE718:718. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51506E+00 :EFG001: EFG = 1.55706 *10**21 V / m**2 V20 TOT/SRF= 1.34846 -0.07451 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77853 0.00000 0.00000 -0.77853 0.00000 0.00000 0.00000 -0.77853 0.00000 0.00000 -0.77853 0.00000 0.00000 0.00000 1.55706 0.00000 0.00000 1.55706 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.46317 *10**21 V / m**2 V20 TOT/SRF= -0.40111 -0.05027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23158 0.00000 0.00000 0.23158 0.00000 0.00000 0.00000 0.23158 0.00000 0.00000 0.23158 0.00000 0.00000 0.00000 -0.46317 0.00000 0.00000 -0.46317 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66626E+00 :EFG003: EFG = 1.22530 *10**21 V / m**2 V20 TOT/SRF= 1.06114 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61265 0.00000 0.00000 -0.61265 0.00000 0.00000 0.00000 -0.61265 0.00000 0.00000 -0.61265 0.00000 0.00000 0.00000 1.22530 0.00000 0.00000 1.22530 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.12316 *10**21 V / m**2 V20 TOT/SRF= 0.97268 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56158 0.00000 0.00000 -0.56158 0.00000 0.00000 0.00000 -0.56158 0.00000 0.00000 -0.56158 0.00000 0.00000 0.00000 1.12316 0.00000 0.00000 1.12316 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.733 0.000 0.000 448.733 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.681 0.000 0.000 918.681 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681193E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681193E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818098E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818098E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748791E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748791E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125683E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125683E-02 :DEN : DENSITY INTEGRALS = -15949.670818 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22514 -0.39678 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61754 0.22514 -0.84268 v5,v5c,v5x -1.21131 -0.39678 -0.81452 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64520 v5,v5c,v5x 0.35859 1.00379 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189490 -3.3189490 -3.3138448 -3.3138448 -3.3048936 :EIG00006: -3.3037462 -1.6914729 -1.6740336 -0.7678448 -0.6602227 :EIG00011: -0.5031564 -0.5031564 -0.4784563 -0.4681332 -0.4681332 :EIG00016: -0.3797653 -0.2203482 -0.1125939 0.2689442 0.3084891 :EIG00021: 0.3147091 0.3306626 0.3306626 0.3434303 0.3434303 :EIG00026: 0.3572441 0.4006031 0.4063603 0.4063603 0.4522210 :EIG00031: 0.4522210 0.5170656 0.5500417 0.5809168 0.5849998 :EIG00036: 0.5849998 0.6047718 0.7367629 0.7876902 0.8005997 :EIG00041: 0.8005997 0.8124648 0.8749244 0.8801646 0.8893385 :EIG00046: 0.8893385 0.8988543 0.8988543 0.9006713 0.9023081 :EIG00051: 0.9106845 0.9106845 0.9147699 0.9194736 0.9240411 :EIG00056: 0.9240411 0.9550770 0.9734698 1.0000957 1.0323896 :EIG00061: 1.0557762 1.0891929 1.1239476 1.1239476 1.1247927 :EIG00066: 1.1299860 1.1299860 1.2249271 1.2981176 1.2981176 :EIG00071: 1.3101991 1.3895646 1.4508599 1.4508599 1.4801295 :EIG00076: 1.5034040 1.5182630 1.5730931 1.6779213 1.6779213 :EIG00081: 1.7019254 1.7509507 1.7509507 1.9063287 1.9476867 :EIG00086: 1.9476867 1.9626689 1.9909985 1.9909985 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383762 0.448661 2.00000000 :BAN00029: 29 0.400627 0.452692 2.00000000 :BAN00030: 30 0.424939 0.462742 2.00000000 :BAN00031: 31 0.452221 0.477766 2.00000000 :BAN00032: 32 0.464431 0.522976 2.00000000 :BAN00033: 33 0.491519 0.550042 2.00000000 :BAN00034: 34 0.492894 0.585444 1.99856250 :BAN00035: 35 0.521043 0.585444 1.99725985 :BAN00036: 36 0.530360 0.599309 1.77764772 :BAN00037: 37 0.550542 0.707992 0.12100983 :BAN00038: 38 0.552033 0.738318 0.10552009 :BAN00039: 39 0.627489 0.788702 0.00000000 :BAN00040: 40 0.627915 0.800600 0.00000000 :BAN00041: 41 0.791601 0.876891 0.00000000 :BAN00042: 42 0.812465 0.878072 0.00000000 :BAN00043: 43 0.856676 0.884072 0.00000000 Energy to separate low and high energystates: 0.16492 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08369 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65424 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871350 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3765 6.1129 0.0246 2.0965 4.2800 0.0000 1.2468 1.2993 1.0861 2.4807 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2712 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4008 0.3172 0.4110 6.0224 0.5060 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.752856 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.905621 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6871 0.0984 0.0102 0.5631 1.1240 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3346 0.0014 -1.4305 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0803 0.4128 1.6693 0.4119 0.0970 0.4997 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.357522 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418634 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4927 0.0472 0.0133 1.4797 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3113 0.3253 0.0161 0.3696 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.307336 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446082 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3807 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3482 0.3603 0.3462 0.1564 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.121603 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.393793538 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.181007436 = 26.1133103797 sum_i Sigma_oo(i)*n(i)/2= 81.5394129985 *n/2= 81.5494488492 :EORB -0.642149099908 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212830707 Ry :2S 001: 2S -59.140505246 Ry :2PP001: 2P* -50.842441705 Ry :2P 001: 2P -49.925041316 Ry :3S 001: 3S -5.805830324 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.829 0.000 0.000 -399.829 :1S 002: 1S -152.080510096 Ry :2S 002: 2S -11.709663201 Ry :2PP002: 2P* -8.115037674 Ry :2P 002: 2P -8.047722241 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507729694 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.173 0.000 0.000 -791.173 :1S 004: 1S -2844.631857301 Ry :2S 004: 2S -451.616055596 Ry :2PP004: 2P* -425.830355866 Ry :2P 004: 2P -395.465005849 Ry :3S 004: 3S -95.620977580 Ry :3PP004: 3P* -84.755013991 Ry :3P 004: 3P -78.836533682 Ry :3DD004: 3D* -59.814682463 Ry :3D 004: 3D -58.548525428 Ry :4S 004: 4S -18.327141196 Ry :4PP004: 4P* -14.330353324 Ry :4P 004: 4P -13.072617345 Ry :4DD004: 4D* -6.524279481 Ry :4D 004: 4D -6.306177169 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.196942 0.000000 14883.120105 14889.317047 :RTO002: 2 12.225630 0.000000 2355.950619 2368.176249 :RTO003: 3 15.205044 0.000000 304.046987 319.252031 :RTO004: 4 321.395653 0.000000 350518.772890 350840.168543 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7165898 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8698242 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9046906 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4186337 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432778 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303869 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665240 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058053 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189393 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435379 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025895 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010076 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002610 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001859 :DIS : CHARGE DISTANCE ( 0.0025895 for atom 1 spin 1) 0.0010110 :BIG check (qbig,qrms,qtot) 0.863D-03 0.989D-03 0.101D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73717 DISTAN 0.0004057 :CHARG: CLM CHARGE TOTAL 6.14375 DISTAN 0.0007309 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 323 :INFO : Reduction 0.9605 Expected 0.1012 Next 0.0893 All 0.9530 :INFO : Bounds 0.714D-01 0.200D+00 0.112D+01 0.714D-01 :DIRM : MEMORY 8/8 RESCALE 4.053 RED 0.960 PRED 0.101 NEXT 0.089 :INFO : DMIXM and Projections 0.714D-01 0.893D-01 :DIRP : |BROYD|= 0.124D-02 |PRATT|= 0.441D-03 ANGLE= 108.7 DEGREES :DIRB : |BROYD|= 0.244D-02 |PRATT|= 0.223D-02 ANGLE= 123.9 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303530 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665015 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058703 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189050 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435467 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.555465 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.904 0.000 0.000 48.904 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.508 0.000 0.000 127.508 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.904 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.508 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.904000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.508000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE719:719. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51506E+00 :EFG001: EFG = 1.53330 *10**21 V / m**2 V20 TOT/SRF= 1.32788 -0.07448 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76665 0.00000 0.00000 -0.76665 0.00000 0.00000 0.00000 -0.76665 0.00000 0.00000 -0.76665 0.00000 0.00000 0.00000 1.53330 0.00000 0.00000 1.53330 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.46279 *10**21 V / m**2 V20 TOT/SRF= -0.40078 -0.05029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23139 0.00000 0.00000 0.23139 0.00000 0.00000 0.00000 0.23139 0.00000 0.00000 0.23139 0.00000 0.00000 0.00000 -0.46279 0.00000 0.00000 -0.46279 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66627E+00 :EFG003: EFG = 1.22305 *10**21 V / m**2 V20 TOT/SRF= 1.05920 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61153 0.00000 0.00000 -0.61153 0.00000 0.00000 0.00000 -0.61153 0.00000 0.00000 -0.61153 0.00000 0.00000 0.00000 1.22305 0.00000 0.00000 1.22305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10424E+00 :EFG004: EFG = 1.12245 *10**21 V / m**2 V20 TOT/SRF= 0.97207 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56122 0.00000 0.00000 -0.56122 0.00000 0.00000 0.00000 -0.56122 0.00000 0.00000 -0.56122 0.00000 0.00000 0.00000 1.12245 0.00000 0.00000 1.12245 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.433 0.000 0.000 449.433 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.997 0.000 0.000 916.997 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686251E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686251E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818394E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818394E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748699E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748699E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125732E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125732E-02 :DEN : DENSITY INTEGRALS = -15949.671626 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22514 -0.39681 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61754 0.22514 -0.84268 v5,v5c,v5x -1.21134 -0.39681 -0.81453 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35859 1.00380 -0.64521 v5,v5c,v5x 0.35859 1.00380 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3190016 -3.3190016 -3.3138976 -3.3138976 -3.3049302 :EIG00006: -3.3037828 -1.6914574 -1.6740178 -0.7678506 -0.6602368 :EIG00011: -0.5031430 -0.5031430 -0.4784410 -0.4681192 -0.4681192 :EIG00016: -0.3797570 -0.2203348 -0.1125767 0.2689406 0.3084938 :EIG00021: 0.3147028 0.3306570 0.3306570 0.3434190 0.3434190 :EIG00026: 0.3572360 0.4005683 0.4063590 0.4063590 0.4522085 :EIG00031: 0.4522085 0.5170403 0.5499973 0.5809032 0.5849732 :EIG00036: 0.5849732 0.6047226 0.7367697 0.7876898 0.8005930 :EIG00041: 0.8005930 0.8124732 0.8749055 0.8801827 0.8893563 :EIG00046: 0.8893563 0.8988701 0.8988701 0.9006879 0.9023258 :EIG00051: 0.9107018 0.9107018 0.9147761 0.9194913 0.9240588 :EIG00056: 0.9240588 0.9550878 0.9734830 1.0001095 1.0324003 :EIG00061: 1.0557903 1.0891946 1.1239566 1.1239566 1.1248023 :EIG00066: 1.1299933 1.1299933 1.2249375 1.2981243 1.2981243 :EIG00071: 1.3102009 1.3895727 1.4508712 1.4508712 1.4801283 :EIG00076: 1.5034159 1.5182756 1.5731086 1.6779208 1.6779208 :EIG00081: 1.7019314 1.7509580 1.7509580 1.9063321 1.9476963 :EIG00086: 1.9476963 1.9626773 1.9910021 1.9910021 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383751 0.448648 2.00000000 :BAN00029: 29 0.400592 0.452681 2.00000000 :BAN00030: 30 0.424928 0.462716 2.00000000 :BAN00031: 31 0.452209 0.477732 2.00000000 :BAN00032: 32 0.464405 0.522950 2.00000000 :BAN00033: 33 0.491506 0.549997 2.00000000 :BAN00034: 34 0.492861 0.585418 1.99857966 :BAN00035: 35 0.521008 0.585418 1.99729874 :BAN00036: 36 0.530334 0.599298 1.77758063 :BAN00037: 37 0.550522 0.707984 0.12102237 :BAN00038: 38 0.552010 0.738323 0.10551859 :BAN00039: 39 0.627451 0.788698 0.00000000 :BAN00040: 40 0.627877 0.800593 0.00000000 :BAN00041: 41 0.791596 0.876908 0.00000000 :BAN00042: 42 0.812473 0.878088 0.00000000 :BAN00043: 43 0.856685 0.884084 0.00000000 Energy to separate low and high energystates: 0.16492 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08368 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65422 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871711 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3765 6.1133 0.0246 2.0965 4.2800 0.0000 1.2468 1.2994 1.0862 2.4809 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4008 0.3172 0.4110 6.0228 0.5059 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.755892 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.905458 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6869 0.0984 0.0102 0.5630 1.1239 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3345 0.0014 -1.4305 0.0004 -1.9303 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0803 0.4128 1.6691 0.4119 0.0970 0.4997 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.356560 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418702 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4928 0.0472 0.0133 1.4797 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3113 0.3253 0.0161 0.3696 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.307614 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446016 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3807 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3482 0.3603 0.3462 0.1564 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.121279 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.394610322 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.181007436 = 26.1133103797 sum_i Sigma_oo(i)*n(i)/2= 81.5394129985 *n/2= 81.5494488492 :EORB -0.642149099908 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212892924 Ry :2S 001: 2S -59.140572264 Ry :2PP001: 2P* -50.842508387 Ry :2P 001: 2P -49.925108025 Ry :3S 001: 3S -5.805879841 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.639 0.000 0.000 -400.639 :1S 002: 1S -152.080419213 Ry :2S 002: 2S -11.709597503 Ry :2PP002: 2P* -8.114970009 Ry :2P 002: 2P -8.047654682 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507786113 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.634 0.000 0.000 -789.634 :1S 004: 1S -2844.631840329 Ry :2S 004: 2S -451.616035972 Ry :2PP004: 2P* -425.830336700 Ry :2P 004: 2P -395.464986516 Ry :3S 004: 3S -95.620955958 Ry :3PP004: 3P* -84.754992451 Ry :3P 004: 3P -78.836512105 Ry :3DD004: 3D* -59.814660971 Ry :3D 004: 3D -58.548503917 Ry :4S 004: 4S -18.327121360 Ry :4PP004: 4P* -14.330333613 Ry :4P 004: 4P -13.072597788 Ry :4DD004: 4D* -6.524260202 Ry :4D 004: 4D -6.306157937 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197033 0.000000 14883.120702 14889.317734 :RTO002: 2 12.225349 0.000000 2355.950053 2368.175402 :RTO003: 3 15.205205 0.000000 304.047028 319.252233 :RTO004: 4 321.395013 0.000000 350518.776840 350840.171852 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7161895 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701850 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9045276 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187023 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432116 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303530 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665015 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058703 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189050 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435467 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029384 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012114 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001580 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002418 :DIS : CHARGE DISTANCE ( 0.0029384 for atom 1 spin 1) 0.0011374 :BIG check (qbig,qrms,qtot) 0.979D-03 0.113D-02 0.114D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73777 DISTAN 0.0004588 :CHARG: CLM CHARGE TOTAL 6.14375 DISTAN 0.0008377 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 324 :INFO : Reduction 1.1385 Expected 0.0893 Next 0.0371 All 1.1456 :INFO : Bounds 0.624D-01 0.200D+00 0.269D+01 0.624D-01 :DIRM : MEMORY 8/8 RESCALE 4.081 RED 1.139 PRED 0.089 NEXT 0.037 :INFO : DMIXM and Projections 0.624D-01 0.371D-01 :DIRP : |BROYD|= 0.121D-02 |PRATT|= 0.438D-03 ANGLE= 58.6 DEGREES :DIRB : |BROYD|= 0.226D-02 |PRATT|= 0.223D-02 ANGLE= 57.4 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303933 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664960 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058561 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189028 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435485 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.555541 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.794 0.000 0.000 48.794 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.363 0.000 0.000 127.363 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.794 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.363 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.794000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.363000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE720:720. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51505E+00 :EFG001: EFG = 1.55519 *10**21 V / m**2 V20 TOT/SRF= 1.34683 -0.07447 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77759 0.00000 0.00000 -0.77759 0.00000 0.00000 0.00000 -0.77759 0.00000 0.00000 -0.77759 0.00000 0.00000 0.00000 1.55519 0.00000 0.00000 1.55519 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.46325 *10**21 V / m**2 V20 TOT/SRF= -0.40119 -0.05027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23163 0.00000 0.00000 0.23163 0.00000 0.00000 0.00000 0.23163 0.00000 0.00000 0.23163 0.00000 0.00000 0.00000 -0.46325 0.00000 0.00000 -0.46325 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66625E+00 :EFG003: EFG = 1.22560 *10**21 V / m**2 V20 TOT/SRF= 1.06140 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61280 0.00000 0.00000 -0.61280 0.00000 0.00000 0.00000 -0.61280 0.00000 0.00000 -0.61280 0.00000 0.00000 0.00000 1.22560 0.00000 0.00000 1.22560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.11505 *10**21 V / m**2 V20 TOT/SRF= 0.96566 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55753 0.00000 0.00000 -0.55753 0.00000 0.00000 0.00000 -0.55753 0.00000 0.00000 -0.55753 0.00000 0.00000 0.00000 1.11505 0.00000 0.00000 1.11505 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.989 0.000 0.000 448.989 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.501 0.000 0.000 918.501 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684081E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684081E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818171E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818171E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748469E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748469E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125695E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125695E-02 :DEN : DENSITY INTEGRALS = -15949.670724 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22512 -0.39678 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22512 -0.84268 v5,v5c,v5x -1.21129 -0.39678 -0.81451 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64521 v5,v5c,v5x 0.35859 1.00379 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189467 -3.3189467 -3.3138424 -3.3138424 -3.3049028 :EIG00006: -3.3037554 -1.6914725 -1.6740325 -0.7678698 -0.6602595 :EIG00011: -0.5031566 -0.5031566 -0.4784563 -0.4681322 -0.4681322 :EIG00016: -0.3797735 -0.2203372 -0.1125765 0.2689374 0.3084984 :EIG00021: 0.3146830 0.3306406 0.3306406 0.3434320 0.3434320 :EIG00026: 0.3572368 0.4006053 0.4063648 0.4063648 0.4521903 :EIG00031: 0.4521903 0.5170592 0.5500462 0.5809168 0.5849977 :EIG00036: 0.5849977 0.6047735 0.7367641 0.7876888 0.8006069 :EIG00041: 0.8006069 0.8124627 0.8749299 0.8801630 0.8893383 :EIG00046: 0.8893383 0.8988530 0.8988530 0.9006712 0.9023098 :EIG00051: 0.9106836 0.9106836 0.9147703 0.9194728 0.9240404 :EIG00056: 0.9240404 0.9550789 0.9734684 1.0000975 1.0323859 :EIG00061: 1.0557788 1.0891910 1.1239513 1.1239513 1.1247924 :EIG00066: 1.1299840 1.1299840 1.2249283 1.2981170 1.2981170 :EIG00071: 1.3101911 1.3895686 1.4508665 1.4508665 1.4801375 :EIG00076: 1.5034131 1.5182731 1.5730942 1.6779188 1.6779188 :EIG00081: 1.7019281 1.7509476 1.7509476 1.9063295 1.9476915 :EIG00086: 1.9476915 1.9626668 1.9909982 1.9909982 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383743 0.448656 2.00000000 :BAN00029: 29 0.400629 0.452669 2.00000000 :BAN00030: 30 0.424917 0.462738 2.00000000 :BAN00031: 31 0.452190 0.477765 2.00000000 :BAN00032: 32 0.464428 0.522969 2.00000000 :BAN00033: 33 0.491522 0.550046 2.00000000 :BAN00034: 34 0.492891 0.585441 1.99856694 :BAN00035: 35 0.521042 0.585441 1.99727013 :BAN00036: 36 0.530360 0.599308 1.77765714 :BAN00037: 37 0.550547 0.707997 0.12099989 :BAN00038: 38 0.552036 0.738321 0.10550591 :BAN00039: 39 0.627490 0.788706 0.00000000 :BAN00040: 40 0.627916 0.800607 0.00000000 :BAN00041: 41 0.791609 0.876890 0.00000000 :BAN00042: 42 0.812463 0.878072 0.00000000 :BAN00043: 43 0.856674 0.884071 0.00000000 Energy to separate low and high energystates: 0.16492 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08370 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65424 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 38.805978 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 5.3722 9.437723.5677 0.3580 3.4864 5.9513 0.0000 5.8010 3.055711.1052 3.6058 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2712 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 5.2750 0.3841 3.3784 0.3901 23.4772 0.4272 0.3529 0.3915 :VZZ001: EFG INSIDE SPHERE 1 = 170.018843 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 19.182807 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.561411.6982 5.8082 0.1036 2.5355 9.1627 0.0000 0.9897 0.1232 2.6877 2.0077 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3346 0.0014 -1.4305 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.5341 0.4005 11.6804 0.3916 5.8068 0.3882 0.1031 0.4059 :VZZ002: EFG INSIDE SPHERE 2 = 149.673008 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 29.940424 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.002027.1242 0.5936 0.181118.3185 8.8057 0.0000 0.1844 0.0357 0.1568 0.2168 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1469 0.4612 26.9428 0.3732 0.5626 0.4208 0.1718 0.4291 :VZZ003: EFG INSIDE SPHERE 3 = -574.090253 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 45.760551 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.2248 6.1970 7.001030.2936 2.3201 3.8770 0.0000 1.6120 1.7922 1.6115 1.9853 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.3813 0.3926 1.4813 0.3812 6.9806 0.4237 30.2874 0.4002 :VZZ004: EFG INSIDE SPHERE 4 = -526.195041 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.526248 :SUM : SUM OF EIGENVALUES = -40.394148377 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.181007436 = 26.1133103797 sum_i Sigma_oo(i)*n(i)/2= 81.5394129985 *n/2= 81.5494488492 :EORB -0.642149099908 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212810849 Ry :2S 001: 2S -59.140490639 Ry :2PP001: 2P* -50.842426070 Ry :2P 001: 2P -49.925025780 Ry :3S 001: 3S -5.805831340 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.090 0.000 0.000 -400.090 :1S 002: 1S -152.080432860 Ry :2S 002: 2S -11.709607023 Ry :2PP002: 2P* -8.114979844 Ry :2P 002: 2P -8.047664502 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507816828 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.981 0.000 0.000 -790.981 :1S 004: 1S -2844.631880472 Ry :2S 004: 2S -451.616074403 Ry :2PP004: 2P* -425.830375578 Ry :2P 004: 2P -395.465025238 Ry :3S 004: 3S -95.620989035 Ry :3PP004: 3P* -84.755025808 Ry :3P 004: 3P -78.836545137 Ry :3DD004: 3D* -59.814694871 Ry :3D 004: 3D -58.548537707 Ry :4S 004: 4S -18.327145561 Ry :4PP004: 4P* -14.330357465 Ry :4P 004: 4P -13.072621139 Ry :4DD004: 4D* -6.524282662 Ry :4D 004: 4D -6.306180240 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 105.755965 0.000000 14883.119875 14988.875840 :RTO002: 2 19.763874 0.000000 2355.950245 2375.714119 :RTO003: 3 17.098502 0.000000 304.047039 321.145541 :RTO004: 4 416.839923 0.000000 350518.775029 350935.614952 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 107.6437416 :NTO001: TOTAL CHARGE IN SPHERE 1 = 50.8044520 :NTO002: TOTAL CHARGE IN SPHERE 2 = 29.1818768 :NTO003: TOTAL CHARGE IN SPHERE 3 = 31.9404242 :NTO004: TOTAL CHARGE IN SPHERE 4 = 91.7577467 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 515.01274 0.41164 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303933 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664960 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058561 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189028 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435485 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 18.6115314 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 15.3126207 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 17.8398536 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 27.2899188 :DIS : CHARGE DISTANCE (27.2899188 for atom 4 spin 1) 19.7634811 :BIG check (qbig,qrms,qtot) 0.910D+01 0.143D+02 0.198D+02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73711 DISTAN 10.3089315 :CHARG: CLM CHARGE TOTAL 6.14375 DISTAN 8.5199968 :REDuction and DMIX in Broyd: 0.1000 0.0200 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 325 :INFO : Reduction ******** Expected 0.0371 Next 0.0001 All ******** :INFO : Bounds 0.312D-01 0.200D+00 0.100D+03 0.312D-01 :DIRM : MEMORY 8/8 RESCALE 3.905 RED ******** PRED 0.037 NEXT 0.000 :INFO : DMIXM and Projections 0.312D-01 0.721D-04 :DIRP : |BROYD|= 0.134D-02 |PRATT|= 0.471D+01 ANGLE= 82.0 DEGREES :DIRB : |BROYD|= 0.583D-02 |PRATT|= 0.121D+02 ANGLE= 84.1 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301938 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665380 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058042 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189660 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435948 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.555487 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.899 0.000 0.000 48.899 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.520 0.000 0.000 127.520 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.899 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.520 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.899000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.520000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE721:721. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51508E+00 :EFG001: EFG = 1.58656 *10**21 V / m**2 V20 TOT/SRF= 1.37400 -0.07431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79328 0.00000 0.00000 -0.79328 0.00000 0.00000 0.00000 -0.79328 0.00000 0.00000 -0.79328 0.00000 0.00000 0.00000 1.58656 0.00000 0.00000 1.58656 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.46486 *10**21 V / m**2 V20 TOT/SRF= -0.40258 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23243 0.00000 0.00000 0.23243 0.00000 0.00000 0.00000 0.23243 0.00000 0.00000 0.23243 0.00000 0.00000 0.00000 -0.46486 0.00000 0.00000 -0.46486 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66625E+00 :EFG003: EFG = 1.22366 *10**21 V / m**2 V20 TOT/SRF= 1.05972 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61183 0.00000 0.00000 -0.61183 0.00000 0.00000 0.00000 -0.61183 0.00000 0.00000 -0.61183 0.00000 0.00000 0.00000 1.22366 0.00000 0.00000 1.22366 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.12512 *10**21 V / m**2 V20 TOT/SRF= 0.97438 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56256 0.00000 0.00000 -0.56256 0.00000 0.00000 0.00000 -0.56256 0.00000 0.00000 -0.56256 0.00000 0.00000 0.00000 1.12512 0.00000 0.00000 1.12512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.308 0.000 0.000 448.308 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.002 0.000 0.000 919.002 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680191E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680191E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817802E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817802E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748735E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748735E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125703E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125703E-02 :DEN : DENSITY INTEGRALS = -15949.677877 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22514 -0.39671 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61753 0.22514 -0.84267 v5,v5c,v5x -1.21122 -0.39671 -0.81451 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64521 v5,v5c,v5x 0.35859 1.00379 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3188729 -3.3188729 -3.3137685 -3.3137685 -3.3049575 :EIG00006: -3.3038102 -1.6914577 -1.6740176 -0.7678410 -0.6602212 :EIG00011: -0.5031477 -0.5031477 -0.4784450 -0.4681234 -0.4681234 :EIG00016: -0.3797568 -0.2203385 -0.1125926 0.2689548 0.3084744 :EIG00021: 0.3147091 0.3306633 0.3306633 0.3434297 0.3434297 :EIG00026: 0.3572623 0.4006807 0.4063666 0.4063666 0.4522220 :EIG00031: 0.4522220 0.5170296 0.5501216 0.5808858 0.5850039 :EIG00036: 0.5850039 0.6048636 0.7367612 0.7876812 0.8005950 :EIG00041: 0.8005950 0.8124673 0.8749686 0.8801905 0.8893646 :EIG00046: 0.8893646 0.8988812 0.8988812 0.9006980 0.9023280 :EIG00051: 0.9107150 0.9107150 0.9147734 0.9194984 0.9240698 :EIG00056: 0.9240698 0.9550768 0.9734918 1.0000978 1.0323965 :EIG00061: 1.0557776 1.0891947 1.1239533 1.1239533 1.1247832 :EIG00066: 1.1299935 1.1299935 1.2249166 1.2981189 1.2981189 :EIG00071: 1.3101946 1.3895662 1.4508642 1.4508642 1.4801533 :EIG00076: 1.5034075 1.5182531 1.5730850 1.6779277 1.6779277 :EIG00081: 1.7019308 1.7509493 1.7509493 1.9063231 1.9476800 :EIG00086: 1.9476800 1.9626612 1.9910002 1.9910002 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383767 0.448670 2.00000000 :BAN00029: 29 0.400704 0.452700 2.00000000 :BAN00030: 30 0.424938 0.462744 2.00000000 :BAN00031: 31 0.452222 0.477811 2.00000000 :BAN00032: 32 0.464434 0.522940 2.00000000 :BAN00033: 33 0.491518 0.550122 2.00000000 :BAN00034: 34 0.492911 0.585448 1.99852952 :BAN00035: 35 0.521071 0.585448 1.99718641 :BAN00036: 36 0.530362 0.599281 1.77808514 :BAN00037: 37 0.550579 0.707993 0.12084018 :BAN00038: 38 0.552062 0.738320 0.10535875 :BAN00039: 39 0.627535 0.788698 0.00000000 :BAN00040: 40 0.627960 0.800595 0.00000000 :BAN00041: 41 0.791597 0.876915 0.00000000 :BAN00042: 42 0.812467 0.878093 0.00000000 :BAN00043: 43 0.856689 0.884093 0.00000000 Energy to separate low and high energystates: 0.16494 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08368 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65423 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871205 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3765 6.1128 0.0246 2.0965 4.2800 0.0000 1.2472 1.2990 1.0857 2.4808 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2712 0.0904 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4008 0.3172 0.4110 6.0223 0.5060 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.715156 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.905692 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6871 0.0984 0.0102 0.5631 1.1240 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3347 0.0014 -1.4305 0.0004 -1.9305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0803 0.4128 1.6693 0.4120 0.0970 0.4998 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.359789 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418628 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4927 0.0472 0.0133 1.4797 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3113 0.3253 0.0161 0.3696 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.307326 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446044 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3807 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3483 0.3603 0.3462 0.1564 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.120356 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.392937129 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.181007436 = 26.1133103797 sum_i Sigma_oo(i)*n(i)/2= 81.5394129985 *n/2= 81.5494488492 :EORB -0.642149099908 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212728891 Ry :2S 001: 2S -59.140437465 Ry :2PP001: 2P* -50.842369232 Ry :2P 001: 2P -49.924969262 Ry :3S 001: 3S -5.805800198 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.529 0.000 0.000 -399.529 :1S 002: 1S -152.080501919 Ry :2S 002: 2S -11.709666108 Ry :2PP002: 2P* -8.115039649 Ry :2P 002: 2P -8.047724257 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507721922 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.462 0.000 0.000 -791.462 :1S 004: 1S -2844.631803496 Ry :2S 004: 2S -451.616001123 Ry :2PP004: 2P* -425.830301496 Ry :2P 004: 2P -395.464951441 Ry :3S 004: 3S -95.620923730 Ry :3PP004: 3P* -84.754960075 Ry :3P 004: 3P -78.836479918 Ry :3DD004: 3D* -59.814628421 Ry :3D 004: 3D -58.548471422 Ry :4S 004: 4S -18.327096936 Ry :4PP004: 4P* -14.330309808 Ry :4P 004: 4P -13.072574747 Ry :4DD004: 4D* -6.524239000 Ry :4D 004: 4D -6.306137014 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197019 0.000000 14883.119226 14889.316245 :RTO002: 2 12.225755 0.000000 2355.950478 2368.176233 :RTO003: 3 15.205007 0.000000 304.046988 319.251995 :RTO004: 4 321.394104 0.000000 350518.772097 350840.166201 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7168272 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8696788 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9047614 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4186280 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432394 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301938 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665380 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058042 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189660 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435948 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024779 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009410 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002845 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002495 :DIS : CHARGE DISTANCE ( 0.0024779 for atom 1 spin 1) 0.0009882 :BIG check (qbig,qrms,qtot) 0.826D-03 0.947D-03 0.988D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73697 DISTAN 0.0003226 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0006511 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 326 :INFO : Reduction 0.0001 Expected 0.0001 Next 0.0603 All 0.0001 :INFO : Bounds 0.624D-01 0.200D+00 0.166D+01 0.624D-01 :DIRM : MEMORY 8/8 RESCALE 3.938 RED 0.000 PRED 0.000 NEXT 0.060 :INFO : DMIXM and Projections 0.624D-01 0.603D-01 :DIRP : |BROYD|= 0.137D-02 |PRATT|= 0.297D-03 ANGLE= 116.2 DEGREES :DIRB : |BROYD|= 0.601D-02 |PRATT|= 0.173D-02 ANGLE= 107.0 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7304148 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664902 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058452 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189068 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435503 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.555449 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.779 0.000 0.000 48.779 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.540 0.000 0.000 127.540 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.779 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.540 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.779000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.540000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE722:722. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51506E+00 :EFG001: EFG = 1.55014 *10**21 V / m**2 V20 TOT/SRF= 1.34246 -0.07448 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77507 0.00000 0.00000 -0.77507 0.00000 0.00000 0.00000 -0.77507 0.00000 0.00000 -0.77507 0.00000 0.00000 0.00000 1.55014 0.00000 0.00000 1.55014 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46610 *10**21 V / m**2 V20 TOT/SRF= -0.40366 -0.05028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23305 0.00000 0.00000 0.23305 0.00000 0.00000 0.00000 0.23305 0.00000 0.00000 0.23305 0.00000 0.00000 0.00000 -0.46610 0.00000 0.00000 -0.46610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66625E+00 :EFG003: EFG = 1.22578 *10**21 V / m**2 V20 TOT/SRF= 1.06156 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61289 0.00000 0.00000 -0.61289 0.00000 0.00000 0.00000 -0.61289 0.00000 0.00000 -0.61289 0.00000 0.00000 0.00000 1.22578 0.00000 0.00000 1.22578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.11055 *10**21 V / m**2 V20 TOT/SRF= 0.96177 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55528 0.00000 0.00000 -0.55528 0.00000 0.00000 0.00000 -0.55528 0.00000 0.00000 -0.55528 0.00000 0.00000 0.00000 1.11055 0.00000 0.00000 1.11055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.897 0.000 0.000 448.897 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.517 0.000 0.000 918.517 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683924E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683924E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816849E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816849E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748274E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748274E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125736E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125736E-02 :DEN : DENSITY INTEGRALS = -15949.670548 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22512 -0.39678 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22512 -0.84268 v5,v5c,v5x -1.21128 -0.39678 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64520 v5,v5c,v5x 0.35859 1.00379 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189570 -3.3189570 -3.3138527 -3.3138527 -3.3049051 :EIG00006: -3.3037577 -1.6914723 -1.6740323 -0.7678675 -0.6602563 :EIG00011: -0.5031567 -0.5031567 -0.4784558 -0.4681324 -0.4681324 :EIG00016: -0.3797724 -0.2203379 -0.1125791 0.2689368 0.3084967 :EIG00021: 0.3146849 0.3306424 0.3306424 0.3434298 0.3434298 :EIG00026: 0.3572361 0.4005988 0.4063630 0.4063630 0.4521928 :EIG00031: 0.4521928 0.5170581 0.5500374 0.5809147 0.5849952 :EIG00036: 0.5849952 0.6047640 0.7367630 0.7876878 0.8006032 :EIG00041: 0.8006032 0.8124630 0.8749242 0.8801641 0.8893391 :EIG00046: 0.8893391 0.8988543 0.8988543 0.9006721 0.9023103 :EIG00051: 0.9106851 0.9106851 0.9147705 0.9194738 0.9240414 :EIG00056: 0.9240414 0.9550783 0.9734696 1.0000968 1.0323873 :EIG00061: 1.0557784 1.0891913 1.1239509 1.1239509 1.1247925 :EIG00066: 1.1299849 1.1299849 1.2249280 1.2981162 1.2981162 :EIG00071: 1.3101919 1.3895680 1.4508657 1.4508657 1.4801347 :EIG00076: 1.5034122 1.5182718 1.5730926 1.6779183 1.6779183 :EIG00081: 1.7019280 1.7509469 1.7509469 1.9063292 1.9476905 :EIG00086: 1.9476905 1.9626672 1.9909980 1.9909980 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383743 0.448655 2.00000000 :BAN00029: 29 0.400622 0.452671 2.00000000 :BAN00030: 30 0.424918 0.462736 2.00000000 :BAN00031: 31 0.452193 0.477760 2.00000000 :BAN00032: 32 0.464425 0.522968 2.00000000 :BAN00033: 33 0.491518 0.550037 2.00000000 :BAN00034: 34 0.492887 0.585439 1.99856702 :BAN00035: 35 0.521038 0.585439 1.99726988 :BAN00036: 36 0.530356 0.599306 1.77764619 :BAN00037: 37 0.550542 0.707994 0.12100572 :BAN00038: 38 0.552032 0.738319 0.10551119 :BAN00039: 39 0.627483 0.788703 0.00000000 :BAN00040: 40 0.627909 0.800603 0.00000000 :BAN00041: 41 0.791605 0.876891 0.00000000 :BAN00042: 42 0.812463 0.878072 0.00000000 :BAN00043: 43 0.856674 0.884071 0.00000000 Energy to separate low and high energystates: 0.16492 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08369 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65424 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871455 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3765 6.1130 0.0246 2.0965 4.2800 0.0000 1.2468 1.2993 1.0861 2.4807 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4008 0.3172 0.4109 6.0225 0.5059 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.751712 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.905539 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6870 0.0984 0.0102 0.5631 1.1239 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3346 0.0014 -1.4305 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0803 0.4128 1.6692 0.4119 0.0970 0.4997 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.357005 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418733 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4928 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3113 0.3253 0.0161 0.3696 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.307253 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446043 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3807 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3482 0.3603 0.3462 0.1564 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.120880 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.394280357 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.181007436 = 26.1133103797 sum_i Sigma_oo(i)*n(i)/2= 81.5394129985 *n/2= 81.5494488492 :EORB -0.642149099908 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212829383 Ry :2S 001: 2S -59.140506491 Ry :2PP001: 2P* -50.842442249 Ry :2P 001: 2P -49.925041930 Ry :3S 001: 3S -5.805839551 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.004 0.000 0.000 -400.004 :1S 002: 1S -152.080445318 Ry :2S 002: 2S -11.709614587 Ry :2PP002: 2P* -8.114987850 Ry :2P 002: 2P -8.047672490 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507807700 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.977 0.000 0.000 -790.977 :1S 004: 1S -2844.631871307 Ry :2S 004: 2S -451.616066444 Ry :2PP004: 2P* -425.830367354 Ry :2P 004: 2P -395.465017107 Ry :3S 004: 3S -95.620983501 Ry :3PP004: 3P* -84.755020151 Ry :3P 004: 3P -78.836539613 Ry :3DD004: 3D* -59.814688999 Ry :3D 004: 3D -58.548531881 Ry :4S 004: 4S -18.327142923 Ry :4PP004: 4P* -14.330354904 Ry :4P 004: 4P -13.072618702 Ry :4DD004: 4D* -6.524280438 Ry :4D 004: 4D -6.306178056 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.196989 0.000000 14883.120144 14889.317132 :RTO002: 2 12.225438 0.000000 2355.950168 2368.175605 :RTO003: 3 15.205222 0.000000 304.047033 319.252255 :RTO004: 4 321.395255 0.000000 350518.774495 350840.169751 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7164252 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8699291 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9046078 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187327 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432390 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7304148 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664902 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058452 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189068 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435503 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026906 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011118 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001352 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002273 :DIS : CHARGE DISTANCE ( 0.0026906 for atom 1 spin 1) 0.0010412 :BIG check (qbig,qrms,qtot) 0.897D-03 0.103D-02 0.104D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73704 DISTAN 0.0004114 :CHARG: CLM CHARGE TOTAL 6.14375 DISTAN 0.0007613 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 327 :INFO : Reduction 1.2234 Expected 0.0603 Next 0.0403 All 1.1726 :INFO : Bounds 0.532D-01 0.200D+00 0.248D+01 0.532D-01 :DIRM : MEMORY 8/8 RESCALE 3.969 RED 1.223 PRED 0.060 NEXT 0.040 :INFO : DMIXM and Projections 0.532D-01 0.403D-01 :DIRP : |BROYD|= 0.554D-03 |PRATT|= 0.326D-03 ANGLE= 113.5 DEGREES :DIRB : |BROYD|= 0.991D-03 |PRATT|= 0.173D-02 ANGLE= 105.9 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305397 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664615 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058583 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188885 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435218 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.555490 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.893 0.000 0.000 48.893 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.540 0.000 0.000 127.540 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.893 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.540 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.893000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.540000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE723:723. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51503E+00 :EFG001: EFG = 1.55389 *10**21 V / m**2 V20 TOT/SRF= 1.34571 -0.07452 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77695 0.00000 0.00000 -0.77695 0.00000 0.00000 0.00000 -0.77695 0.00000 0.00000 -0.77695 0.00000 0.00000 0.00000 1.55389 0.00000 0.00000 1.55389 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.46262 *10**21 V / m**2 V20 TOT/SRF= -0.40064 -0.05029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23131 0.00000 0.00000 0.23131 0.00000 0.00000 0.00000 0.23131 0.00000 0.00000 0.23131 0.00000 0.00000 0.00000 -0.46262 0.00000 0.00000 -0.46262 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66626E+00 :EFG003: EFG = 1.22608 *10**21 V / m**2 V20 TOT/SRF= 1.06181 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61304 0.00000 0.00000 -0.61304 0.00000 0.00000 0.00000 -0.61304 0.00000 0.00000 -0.61304 0.00000 0.00000 0.00000 1.22608 0.00000 0.00000 1.22608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10424E+00 :EFG004: EFG = 1.11628 *10**21 V / m**2 V20 TOT/SRF= 0.96672 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55814 0.00000 0.00000 -0.55814 0.00000 0.00000 0.00000 -0.55814 0.00000 0.00000 -0.55814 0.00000 0.00000 0.00000 1.11628 0.00000 0.00000 1.11628 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.355 0.000 0.000 449.355 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.566 0.000 0.000 918.566 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684018E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684018E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818482E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818482E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748558E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748558E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125663E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125663E-02 :DEN : DENSITY INTEGRALS = -15949.667162 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22512 -0.39682 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22512 -0.84268 v5,v5c,v5x -1.21134 -0.39682 -0.81451 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35859 1.00380 -0.64521 v5,v5c,v5x 0.35859 1.00380 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189843 -3.3189843 -3.3138800 -3.3138800 -3.3049236 :EIG00006: -3.3037761 -1.6914742 -1.6740345 -0.7678677 -0.6602573 :EIG00011: -0.5031549 -0.5031549 -0.4784570 -0.4681308 -0.4681308 :EIG00016: -0.3797747 -0.2203475 -0.1125811 0.2689340 0.3084948 :EIG00021: 0.3146873 0.3306428 0.3306428 0.3434168 0.3434168 :EIG00026: 0.3572284 0.4005696 0.4063519 0.4063519 0.4521913 :EIG00031: 0.4521913 0.5170431 0.5500091 0.5809092 0.5849752 :EIG00036: 0.5849752 0.6047343 0.7367662 0.7876870 0.8005981 :EIG00041: 0.8005981 0.8124622 0.8749073 0.8801551 0.8893307 :EIG00046: 0.8893307 0.8988443 0.8988443 0.9006634 0.9023038 :EIG00051: 0.9106732 0.9106732 0.9147660 0.9194650 0.9240310 :EIG00056: 0.9240310 0.9550852 0.9734568 1.0001005 1.0323801 :EIG00061: 1.0557837 1.0891858 1.1239498 1.1239498 1.1247982 :EIG00066: 1.1299810 1.1299810 1.2249299 1.2981175 1.2981175 :EIG00071: 1.3101909 1.3895672 1.4508655 1.4508655 1.4801255 :EIG00076: 1.5034090 1.5182753 1.5731009 1.6779133 1.6779133 :EIG00081: 1.7019184 1.7509505 1.7509505 1.9063293 1.9476949 :EIG00086: 1.9476949 1.9626658 1.9909953 1.9909953 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383739 0.448640 2.00000000 :BAN00029: 29 0.400593 0.452665 2.00000000 :BAN00030: 30 0.424915 0.462718 2.00000000 :BAN00031: 31 0.452191 0.477735 2.00000000 :BAN00032: 32 0.464407 0.522952 2.00000000 :BAN00033: 33 0.491511 0.550009 2.00000000 :BAN00034: 34 0.492865 0.585419 1.99858448 :BAN00035: 35 0.521014 0.585419 1.99731082 :BAN00036: 36 0.530340 0.599303 1.77755325 :BAN00037: 37 0.550529 0.707988 0.12102291 :BAN00038: 38 0.552017 0.738320 0.10552005 :BAN00039: 39 0.627459 0.788700 0.00000000 :BAN00040: 40 0.627885 0.800598 0.00000000 :BAN00041: 41 0.791600 0.876882 0.00000000 :BAN00042: 42 0.812462 0.878065 0.00000000 :BAN00043: 43 0.856669 0.884064 0.00000000 Energy to separate low and high energystates: 0.16491 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08368 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65422 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871640 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3765 6.1132 0.0246 2.0965 4.2800 0.0000 1.2468 1.2993 1.0861 2.4808 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4008 0.3172 0.4110 6.0227 0.5059 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.753244 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.905470 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6869 0.0984 0.0102 0.5630 1.1239 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3345 0.0014 -1.4305 0.0004 -1.9303 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0803 0.4128 1.6691 0.4119 0.0970 0.4997 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.356301 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418746 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4928 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3114 0.3252 0.0161 0.3696 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.307144 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446036 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3807 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3482 0.3603 0.3462 0.1564 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.122164 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.394957201 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.181007436 = 26.1133103797 sum_i Sigma_oo(i)*n(i)/2= 81.5394129985 *n/2= 81.5494488492 :EORB -0.642149099908 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212841482 Ry :2S 001: 2S -59.140521954 Ry :2PP001: 2P* -50.842457302 Ry :2P 001: 2P -49.925057020 Ry :3S 001: 3S -5.805863543 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.354 0.000 0.000 -400.354 :1S 002: 1S -152.080431084 Ry :2S 002: 2S -11.709605409 Ry :2PP002: 2P* -8.114978204 Ry :2P 002: 2P -8.047662862 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507822763 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.042 0.000 0.000 -791.042 :1S 004: 1S -2844.631907541 Ry :2S 004: 2S -451.616101162 Ry :2PP004: 2P* -425.830402419 Ry :2P 004: 2P -395.465052050 Ry :3S 004: 3S -95.621014244 Ry :3PP004: 3P* -84.755051116 Ry :3P 004: 3P -78.836570295 Ry :3DD004: 3D* -59.814720352 Ry :3D 004: 3D -58.548563145 Ry :4S 004: 4S -18.327163941 Ry :4PP004: 4P* -14.330375395 Ry :4P 004: 4P -13.072638497 Ry :4DD004: 4D* -6.524298747 Ry :4D 004: 4D -6.306196125 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197132 0.000000 14883.119845 14889.316977 :RTO002: 2 12.225357 0.000000 2355.950296 2368.175654 :RTO003: 3 15.205277 0.000000 304.047045 319.252322 :RTO004: 4 321.395976 0.000000 350518.775682 350840.171658 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7161803 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701141 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9045392 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187462 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432316 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305397 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664615 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058583 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188885 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435218 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028361 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011888 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001075 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002212 :DIS : CHARGE DISTANCE ( 0.0028361 for atom 1 spin 1) 0.0010884 :BIG check (qbig,qrms,qtot) 0.945D-03 0.109D-02 0.109D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73718 DISTAN 0.0004412 :CHARG: CLM CHARGE TOTAL 6.14375 DISTAN 0.0007983 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 328 :INFO : Reduction 1.0605 Expected 0.0403 Next 0.0388 All 1.0494 :INFO : Bounds 0.507D-01 0.200D+00 0.258D+01 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 3.999 RED 1.061 PRED 0.040 NEXT 0.039 :INFO : DMIXM and Projections 0.507D-01 0.388D-01 :DIRP : |BROYD|= 0.127D-03 |PRATT|= 0.336D-03 ANGLE= 124.0 DEGREES :DIRB : |BROYD|= 0.266D-03 |PRATT|= 0.173D-02 ANGLE= 113.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7306123 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664488 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058539 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188821 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435090 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.555528 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.001 0.000 0.000 49.001 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.524 0.000 0.000 127.524 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.001 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.524 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.001000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.524000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE724:724. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51503E+00 :EFG001: EFG = 1.55403 *10**21 V / m**2 V20 TOT/SRF= 1.34583 -0.07453 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77701 0.00000 0.00000 -0.77701 0.00000 0.00000 0.00000 -0.77701 0.00000 0.00000 -0.77701 0.00000 0.00000 0.00000 1.55403 0.00000 0.00000 1.55403 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.46225 *10**21 V / m**2 V20 TOT/SRF= -0.40032 -0.05030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23113 0.00000 0.00000 0.23113 0.00000 0.00000 0.00000 0.23113 0.00000 0.00000 0.23113 0.00000 0.00000 0.00000 -0.46225 0.00000 0.00000 -0.46225 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66626E+00 :EFG003: EFG = 1.22626 *10**21 V / m**2 V20 TOT/SRF= 1.06197 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61313 0.00000 0.00000 -0.61313 0.00000 0.00000 0.00000 -0.61313 0.00000 0.00000 -0.61313 0.00000 0.00000 0.00000 1.22626 0.00000 0.00000 1.22626 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10424E+00 :EFG004: EFG = 1.11733 *10**21 V / m**2 V20 TOT/SRF= 0.96763 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55866 0.00000 0.00000 -0.55866 0.00000 0.00000 0.00000 -0.55866 0.00000 0.00000 -0.55866 0.00000 0.00000 0.00000 1.11733 0.00000 0.00000 1.11733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.436 0.000 0.000 449.436 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.574 0.000 0.000 918.574 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683879E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683879E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818702E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818702E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748604E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748604E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125641E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125641E-02 :DEN : DENSITY INTEGRALS = -15949.665870 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22512 -0.39683 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22512 -0.84268 v5,v5c,v5x -1.21135 -0.39683 -0.81452 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35859 1.00380 -0.64521 v5,v5c,v5x 0.35859 1.00380 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189917 -3.3189917 -3.3138875 -3.3138875 -3.3049280 :EIG00006: -3.3037806 -1.6914772 -1.6740376 -0.7678695 -0.6602593 :EIG00011: -0.5031566 -0.5031566 -0.4784591 -0.4681326 -0.4681326 :EIG00016: -0.3797767 -0.2203485 -0.1125804 0.2689331 0.3084954 :EIG00021: 0.3146863 0.3306417 0.3306417 0.3434147 0.3434147 :EIG00026: 0.3572265 0.4005629 0.4063502 0.4063502 0.4521893 :EIG00031: 0.4521893 0.5170404 0.5500021 0.5809085 0.5849712 :EIG00036: 0.5849712 0.6047267 0.7367671 0.7876865 0.8005971 :EIG00041: 0.8005971 0.8124610 0.8749036 0.8801494 0.8893253 :EIG00046: 0.8893253 0.8988389 0.8988389 0.9006581 0.9022996 :EIG00051: 0.9106669 0.9106669 0.9147655 0.9194595 0.9240249 :EIG00056: 0.9240249 0.9550856 0.9734512 1.0001000 1.0323770 :EIG00061: 1.0557834 1.0891846 1.1239498 1.1239498 1.1247992 :EIG00066: 1.1299798 1.1299798 1.2249303 1.2981175 1.2981175 :EIG00071: 1.3101903 1.3895676 1.4508656 1.4508656 1.4801243 :EIG00076: 1.5034097 1.5182771 1.5731027 1.6779130 1.6779130 :EIG00081: 1.7019175 1.7509508 1.7509508 1.9063300 1.9476962 :EIG00086: 1.9476962 1.9626663 1.9909956 1.9909956 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383737 0.448637 2.00000000 :BAN00029: 29 0.400587 0.452663 2.00000000 :BAN00030: 30 0.424913 0.462714 2.00000000 :BAN00031: 31 0.452189 0.477729 2.00000000 :BAN00032: 32 0.464404 0.522949 2.00000000 :BAN00033: 33 0.491510 0.550002 2.00000000 :BAN00034: 34 0.492860 0.585415 1.99858867 :BAN00035: 35 0.521009 0.585415 1.99732044 :BAN00036: 36 0.530337 0.599302 1.77753990 :BAN00037: 37 0.550526 0.707987 0.12102798 :BAN00038: 38 0.552014 0.738321 0.10552302 :BAN00039: 39 0.627453 0.788699 0.00000000 :BAN00040: 40 0.627879 0.800597 0.00000000 :BAN00041: 41 0.791599 0.876877 0.00000000 :BAN00042: 42 0.812461 0.878061 0.00000000 :BAN00043: 43 0.856666 0.884059 0.00000000 Energy to separate low and high energystates: 0.16491 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08368 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65422 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.871690 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3765 6.1132 0.0246 2.0965 4.2800 0.0000 1.2468 1.2994 1.0862 2.4809 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4008 0.3172 0.4109 6.0228 0.5059 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.753816 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.905454 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1076 1.6869 0.0984 0.0102 0.5630 1.1239 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3345 0.0014 -1.4305 0.0004 -1.9303 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0803 0.4128 1.6691 0.4119 0.0970 0.4997 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.356115 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418750 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4928 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3946 4.3114 0.3252 0.0161 0.3696 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.307093 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446037 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3807 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3482 0.3603 0.3462 0.1564 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.122369 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.395162057 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.181007436 = 26.1133103797 sum_i Sigma_oo(i)*n(i)/2= 81.5394129985 *n/2= 81.5494488492 :EORB -0.642149099908 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212845389 Ry :2S 001: 2S -59.140527278 Ry :2PP001: 2P* -50.842462446 Ry :2P 001: 2P -49.925062180 Ry :3S 001: 3S -5.805870089 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.412 0.000 0.000 -400.412 :1S 002: 1S -152.080431481 Ry :2S 002: 2S -11.709605160 Ry :2PP002: 2P* -8.114978002 Ry :2P 002: 2P -8.047662657 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507827342 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.045 0.000 0.000 -791.045 :1S 004: 1S -2844.631918405 Ry :2S 004: 2S -451.616112383 Ry :2PP004: 2P* -425.830413570 Ry :2P 004: 2P -395.465063226 Ry :3S 004: 3S -95.621025728 Ry :3PP004: 3P* -84.755062596 Ry :3P 004: 3P -78.836581758 Ry :3DD004: 3D* -59.814731825 Ry :3D 004: 3D -58.548574617 Ry :4S 004: 4S -18.327173487 Ry :4PP004: 4P* -14.330384773 Ry :4P 004: 4P -13.072647671 Ry :4DD004: 4D* -6.524307442 Ry :4D 004: 4D -6.306204747 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197150 0.000000 14883.119813 14889.316963 :RTO002: 2 12.225350 0.000000 2355.950325 2368.175674 :RTO003: 3 15.205290 0.000000 304.047046 319.252336 :RTO004: 4 321.396284 0.000000 350518.775861 350840.172145 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7161004 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8701644 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9045228 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4187505 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432334 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7306123 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664488 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058539 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188821 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435090 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028836 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012003 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000992 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002143 :DIS : CHARGE DISTANCE ( 0.0028836 for atom 1 spin 1) 0.0010994 :BIG check (qbig,qrms,qtot) 0.961D-03 0.111D-02 0.110D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73724 DISTAN 0.0004490 :CHARG: CLM CHARGE TOTAL 6.14375 DISTAN 0.0008100 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 329 :INFO : Reduction 1.0162 Expected 0.0388 Next 0.0391 All 1.0148 :INFO : Bounds 0.499D-01 0.200D+00 0.256D+01 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 4.033 RED 1.016 PRED 0.039 NEXT 0.039 :INFO : DMIXM and Projections 0.499D-01 0.391D-01 :DIRP : |BROYD|= 0.519D-03 |PRATT|= 0.340D-03 ANGLE= 61.2 DEGREES :DIRB : |BROYD|= 0.105D-02 |PRATT|= 0.173D-02 ANGLE= 68.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7302611 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665029 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058952 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189094 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435620 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.555540 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.024 0.000 0.000 49.024 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.529 0.000 0.000 127.529 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.024 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.529 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.024000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.529000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE725:725. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51501E+00 :EFG001: EFG = 1.55896 *10**21 V / m**2 V20 TOT/SRF= 1.35010 -0.07449 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77948 0.00000 0.00000 -0.77948 0.00000 0.00000 0.00000 -0.77948 0.00000 0.00000 -0.77948 0.00000 0.00000 0.00000 1.55896 0.00000 0.00000 1.55896 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46102 *10**21 V / m**2 V20 TOT/SRF= -0.39926 -0.05028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23051 0.00000 0.00000 0.23051 0.00000 0.00000 0.00000 0.23051 0.00000 0.00000 0.23051 0.00000 0.00000 0.00000 -0.46102 0.00000 0.00000 -0.46102 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66626E+00 :EFG003: EFG = 1.22583 *10**21 V / m**2 V20 TOT/SRF= 1.06160 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61292 0.00000 0.00000 -0.61292 0.00000 0.00000 0.00000 -0.61292 0.00000 0.00000 -0.61292 0.00000 0.00000 0.00000 1.22583 0.00000 0.00000 1.22583 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10424E+00 :EFG004: EFG = 1.11556 *10**21 V / m**2 V20 TOT/SRF= 0.96610 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55778 0.00000 0.00000 -0.55778 0.00000 0.00000 0.00000 -0.55778 0.00000 0.00000 -0.55778 0.00000 0.00000 0.00000 1.11556 0.00000 0.00000 1.11556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.285 0.000 0.000 449.285 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.980 0.000 0.000 918.980 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684400E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684400E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818788E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818788E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748589E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748589E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125713E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125713E-02 :DEN : DENSITY INTEGRALS = -15949.668979 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22514 -0.39681 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61754 0.22514 -0.84268 v5,v5c,v5x -1.21132 -0.39681 -0.81451 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35858 1.00378 -0.64521 v5,v5c,v5x 0.35858 1.00378 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3189818 -3.3189818 -3.3138776 -3.3138776 -3.3049205 :EIG00006: -3.3037731 -1.6914636 -1.6740237 -0.7678593 -0.6602477 :EIG00011: -0.5031468 -0.5031468 -0.4784506 -0.4681226 -0.4681226 :EIG00016: -0.3797692 -0.2203545 -0.1125889 0.2689335 0.3084875 :EIG00021: 0.3146945 0.3306486 0.3306486 0.3434121 0.3434121 :EIG00026: 0.3572273 0.4005676 0.4063465 0.4063465 0.4521996 :EIG00031: 0.4521996 0.5170399 0.5500089 0.5809052 0.5849726 :EIG00036: 0.5849726 0.6047355 0.7367619 0.7876870 0.8005947 :EIG00041: 0.8005947 0.8124656 0.8749030 0.8801718 0.8893465 :EIG00046: 0.8893465 0.8988591 0.8988591 0.9006786 0.9023155 :EIG00051: 0.9106899 0.9106899 0.9147620 0.9194807 0.9240481 :EIG00056: 0.9240481 0.9550878 0.9734695 1.0001040 1.0323866 :EIG00061: 1.0557877 1.0891847 1.1239460 1.1239460 1.1247971 :EIG00066: 1.1299811 1.1299811 1.2249270 1.2981162 1.2981162 :EIG00071: 1.3101913 1.3895617 1.4508618 1.4508618 1.4801183 :EIG00076: 1.5033995 1.5182667 1.5730965 1.6779068 1.6779068 :EIG00081: 1.7019103 1.7509497 1.7509497 1.9063238 1.9476907 :EIG00086: 1.9476907 1.9626590 1.9909888 1.9909888 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383743 0.448635 2.00000000 :BAN00029: 29 0.400591 0.452670 2.00000000 :BAN00030: 30 0.424921 0.462716 2.00000000 :BAN00031: 31 0.452200 0.477733 2.00000000 :BAN00032: 32 0.464405 0.522949 2.00000000 :BAN00033: 33 0.491508 0.550009 2.00000000 :BAN00034: 34 0.492864 0.585416 1.99858305 :BAN00035: 35 0.521013 0.585416 1.99730771 :BAN00036: 36 0.530339 0.599299 1.77755731 :BAN00037: 37 0.550523 0.707985 0.12102674 :BAN00038: 38 0.552012 0.738316 0.10552518 :BAN00039: 39 0.627459 0.788697 0.00000000 :BAN00040: 40 0.627885 0.800595 0.00000000 :BAN00041: 41 0.791598 0.876898 0.00000000 :BAN00042: 42 0.812466 0.878078 0.00000000 :BAN00043: 43 0.856677 0.884076 0.00000000 Energy to separate low and high energystates: 0.16490 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08368 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65422 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 52.667025 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 4.201112.999835.1813 0.1938 2.799010.2008 0.000012.251010.4498 2.6275 9.8530 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2713 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 4.1039 0.3856 6.9405 0.3871 35.0908 0.4127 0.1887 0.4044 :VZZ001: EFG INSIDE SPHERE 1 = 214.626861 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 16.976086 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.672611.1134 4.0727 0.0980 1.3237 9.7897 0.0000 0.4309 0.0841 2.7119 0.8458 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3345 0.0014 -1.4305 0.0004 -1.9303 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.6453 0.4127 11.0956 0.3900 4.0713 0.3896 0.0976 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 260.804300 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 19.863969 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.982717.2219 0.5025 0.1206 4.748312.4736 0.0000 0.1251 0.0824 0.1282 0.1668 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1276 0.5001 17.0404 0.3727 0.4714 0.4239 0.1114 0.4112 :VZZ003: EFG INSIDE SPHERE 3 = 85.689737 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 47.780492 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.0046 5.5218 9.024031.2034 2.0669 3.4549 0.0000 2.2261 1.3964 2.7247 2.6767 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.1611 0.4031 0.8061 0.3774 9.0036 0.3949 31.1972 0.4090 :VZZ004: EFG INSIDE SPHERE 4 = -416.957331 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.538075 :SUM : SUM OF EIGENVALUES = -40.394801959 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.181007436 = 26.1133103797 sum_i Sigma_oo(i)*n(i)/2= 81.5394129985 *n/2= 81.5494488492 :EORB -0.642149099908 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212863007 Ry :2S 001: 2S -59.140530207 Ry :2PP001: 2P* -50.842467430 Ry :2P 001: 2P -49.925066980 Ry :3S 001: 3S -5.805860239 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.268 0.000 0.000 -400.268 :1S 002: 1S -152.080423165 Ry :2S 002: 2S -11.709602624 Ry :2PP002: 2P* -8.114974963 Ry :2P 002: 2P -8.047659644 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507810503 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.459 0.000 0.000 -791.459 :1S 004: 1S -2844.631898566 Ry :2S 004: 2S -451.616087885 Ry :2PP004: 2P* -425.830390070 Ry :2P 004: 2P -395.465039373 Ry :3S 004: 3S -95.620993413 Ry :3PP004: 3P* -84.755030645 Ry :3P 004: 3P -78.836549498 Ry :3DD004: 3D* -59.814700511 Ry :3D 004: 3D -58.548543179 Ry :4S 004: 4S -18.327140543 Ry :4PP004: 4P* -14.330352260 Ry :4P 004: 4P -13.072615591 Ry :4DD004: 4D* -6.524276634 Ry :4D 004: 4D -6.306174111 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 88.352004 0.000000 14883.119974 14971.471978 :RTO002: 2 20.784658 0.000000 2355.950371 2376.735029 :RTO003: 3 16.829980 0.000000 304.047048 320.877029 :RTO004: 4 353.459210 0.000000 350518.775610 350872.234821 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 90.0973661 :NTO001: TOTAL CHARGE IN SPHERE 1 = 64.6654992 :NTO002: TOTAL CHARGE IN SPHERE 2 = 26.9751551 :NTO003: TOTAL CHARGE IN SPHERE 3 = 21.8639686 :NTO004: TOTAL CHARGE IN SPHERE 4 = 93.7776878 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 504.66199 0.42008 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7302611 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665029 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058952 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189094 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435620 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 28.4472234 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 13.1404424 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 10.1039780 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 28.5990610 :DIS : CHARGE DISTANCE (28.5990610 for atom 4 spin 1) 20.0726762 :BIG check (qbig,qrms,qtot) 0.953D+01 0.154D+02 0.201D+02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73682 DISTAN 11.4791346 :CHARG: CLM CHARGE TOTAL 6.14375 DISTAN 9.2824617 :REDuction and DMIX in Broyd: 0.1000 0.0200 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 330 :INFO : Reduction ******** Expected 0.0391 Next 0.0001 All ******** :INFO : Bounds 0.250D-01 0.200D+00 0.100D+03 0.250D-01 :DIRM : MEMORY 8/8 RESCALE 4.015 RED ******** PRED 0.039 NEXT 0.000 :INFO : DMIXM and Projections 0.250D-01 0.101D-03 :DIRP : |BROYD|= 0.620D-03 |PRATT|= 0.432D+01 ANGLE= 99.6 DEGREES :DIRB : |BROYD|= 0.179D-02 |PRATT|= 0.106D+02 ANGLE= 75.5 DEGREES MSEC1 MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7299849 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665899 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058428 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189780 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435969 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.555505 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.017 0.000 0.000 49.017 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.521 0.000 0.000 127.521 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.017 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.521 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.017000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.521000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE726:726. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51506E+00 :EFG001: EFG = 1.55713 *10**21 V / m**2 V20 TOT/SRF= 1.34851 -0.07441 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77856 0.00000 0.00000 -0.77856 0.00000 0.00000 0.00000 -0.77856 0.00000 0.00000 -0.77856 0.00000 0.00000 0.00000 1.55713 0.00000 0.00000 1.55713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33857E+00 :EFG002: EFG = -0.46326 *10**21 V / m**2 V20 TOT/SRF= -0.40119 -0.05026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23163 0.00000 0.00000 0.23163 0.00000 0.00000 0.00000 0.23163 0.00000 0.00000 0.23163 0.00000 0.00000 0.00000 -0.46326 0.00000 0.00000 -0.46326 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66629E+00 :EFG003: EFG = 1.22238 *10**21 V / m**2 V20 TOT/SRF= 1.05861 -0.05367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61119 0.00000 0.00000 -0.61119 0.00000 0.00000 0.00000 -0.61119 0.00000 0.00000 -0.61119 0.00000 0.00000 0.00000 1.22238 0.00000 0.00000 1.22238 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10424E+00 :EFG004: EFG = 1.11826 *10**21 V / m**2 V20 TOT/SRF= 0.96844 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55913 0.00000 0.00000 -0.55913 0.00000 0.00000 0.00000 -0.55913 0.00000 0.00000 -0.55913 0.00000 0.00000 0.00000 1.11826 0.00000 0.00000 1.11826 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.616 0.000 0.000 448.616 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.947 0.000 0.000 917.947 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683510E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683510E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818222E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818222E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748494E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748494E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125794E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125794E-02 :DEN : DENSITY INTEGRALS = -15949.682466 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22518 -0.39675 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61749 0.22518 -0.84268 v5,v5c,v5x -1.21126 -0.39675 -0.81452 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35858 1.00378 -0.64520 v5,v5c,v5x 0.35858 1.00378 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3188700 -3.3188700 -3.3137654 -3.3137654 -3.3048442 :EIG00006: -3.3036967 -1.6914426 -1.6740038 -0.7678096 -0.6601793 :EIG00011: -0.5031314 -0.5031314 -0.4784325 -0.4681094 -0.4681094 :EIG00016: -0.3797386 -0.2203464 -0.1126006 0.2689668 0.3084900 :EIG00021: 0.3147434 0.3306925 0.3306925 0.3434484 0.3434484 :EIG00026: 0.3572722 0.4006604 0.4063721 0.4063721 0.4522607 :EIG00031: 0.4522607 0.5170931 0.5501118 0.5809338 0.5850361 :EIG00036: 0.5850361 0.6048465 0.7367650 0.7877002 0.8006156 :EIG00041: 0.8006156 0.8124758 0.8749627 0.8802115 0.8893804 :EIG00046: 0.8893804 0.8988928 0.8988928 0.9007093 0.9023406 :EIG00051: 0.9107289 0.9107289 0.9147749 0.9195166 0.9240874 :EIG00056: 0.9240874 0.9550878 0.9735106 1.0001128 1.0324141 :EIG00061: 1.0557929 1.0892068 1.1239533 1.1239533 1.1247989 :EIG00066: 1.1300011 1.1300011 1.2249372 1.2981261 1.2981261 :EIG00071: 1.3102120 1.3895674 1.4508646 1.4508646 1.4801389 :EIG00076: 1.5033933 1.5182570 1.5730934 1.6779281 1.6779281 :EIG00081: 1.7019294 1.7509628 1.7509628 1.9063298 1.9476883 :EIG00086: 1.9476883 1.9626706 1.9909981 1.9909981 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383796 0.448684 2.00000000 :BAN00029: 29 0.400684 0.452729 2.00000000 :BAN00030: 30 0.424973 0.462779 2.00000000 :BAN00031: 31 0.452261 0.477818 2.00000000 :BAN00032: 32 0.464466 0.523007 2.00000000 :BAN00033: 33 0.491541 0.550112 2.00000000 :BAN00034: 34 0.492941 0.585480 1.99853891 :BAN00035: 35 0.521094 0.585480 1.99720666 :BAN00036: 36 0.530397 0.599324 1.77775980 :BAN00037: 37 0.550572 0.708010 0.12098570 :BAN00038: 38 0.552065 0.738325 0.10550893 :BAN00039: 39 0.627548 0.788715 0.00000000 :BAN00040: 40 0.627973 0.800616 0.00000000 :BAN00041: 41 0.791617 0.876934 0.00000000 :BAN00042: 42 0.812476 0.878111 0.00000000 :BAN00043: 43 0.856702 0.884107 0.00000000 Energy to separate low and high energystates: 0.16492 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08372 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65427 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.870902 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3765 6.1124 0.0246 2.0965 4.2800 0.0000 1.2468 1.2992 1.0860 2.4805 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2712 0.0904 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4008 0.3172 0.4110 6.0220 0.5060 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.747061 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.905768 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1077 1.6872 0.0984 0.0102 0.5632 1.1240 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3346 0.0014 -1.4305 0.0004 -1.9305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0803 0.4129 1.6694 0.4120 0.0970 0.4998 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.358659 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418572 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4926 0.0472 0.0133 1.4797 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3112 0.3253 0.0161 0.3696 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.307956 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446089 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0454 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3483 0.3604 0.3462 0.1564 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.120335 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.391333330 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.181007436 = 26.1133103797 sum_i Sigma_oo(i)*n(i)/2= 81.5394129985 *n/2= 81.5494488492 :EORB -0.642149099908 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212695457 Ry :2S 001: 2S -59.140382838 Ry :2PP001: 2P* -50.842316885 Ry :2P 001: 2P -49.924916726 Ry :3S 001: 3S -5.805757572 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.844 0.000 0.000 -399.844 :1S 002: 1S -152.080492159 Ry :2S 002: 2S -11.709658653 Ry :2PP002: 2P* -8.115032078 Ry :2P 002: 2P -8.047716703 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507672549 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.618 0.000 0.000 -790.618 :1S 004: 1S -2844.631789964 Ry :2S 004: 2S -451.615986005 Ry :2PP004: 2P* -425.830286726 Ry :2P 004: 2P -395.464936548 Ry :3S 004: 3S -95.620906070 Ry :3PP004: 3P* -84.754942529 Ry :3P 004: 3P -78.836462281 Ry :3DD004: 3D* -59.814611067 Ry :3D 004: 3D -58.548454030 Ry :4S 004: 4S -18.327079235 Ry :4PP004: 4P* -14.330292188 Ry :4P 004: 4P -13.072557208 Ry :4DD004: 4D* -6.524221688 Ry :4D 004: 4D -6.306119733 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.196948 0.000000 14883.119066 14889.316014 :RTO002: 2 12.225690 0.000000 2355.950348 2368.176038 :RTO003: 3 15.204949 0.000000 304.046983 319.251932 :RTO004: 4 321.394384 0.000000 350518.773046 350840.167431 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7173026 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8693760 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9048368 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4185724 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432845 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7299849 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665899 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058428 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189780 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435969 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021484 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009041 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003426 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002202 :DIS : CHARGE DISTANCE ( 0.0021484 for atom 1 spin 1) 0.0009038 :BIG check (qbig,qrms,qtot) 0.716D-03 0.837D-03 0.904D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73709 DISTAN 0.0003721 :CHARG: CLM CHARGE TOTAL 6.14375 DISTAN 0.0006279 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 331 :INFO : Reduction 0.0001 Expected 0.0001 Next 0.3244 All 0.0001 :INFO : Bounds 0.499D-01 0.200D+00 0.308D+00 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 4.000 RED 0.000 PRED 0.000 NEXT 0.324 :INFO : DMIXM and Projections 0.499D-01 0.324D+00 :DIRP : |BROYD|= 0.580D-02 |PRATT|= 0.279D-03 ANGLE= 51.8 DEGREES :DIRB : |BROYD|= 0.127D-01 |PRATT|= 0.134D-02 ANGLE= 56.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7285949 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668777 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057697 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191673 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438878 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.555375 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.772 0.000 0.000 48.772 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.329 0.000 0.000 127.329 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.772 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.329 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.772000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.329000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE727:727. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51521E+00 :EFG001: EFG = 1.59958 *10**21 V / m**2 V20 TOT/SRF= 1.38528 -0.07392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79979 0.00000 0.00000 -0.79979 0.00000 0.00000 0.00000 -0.79979 0.00000 0.00000 -0.79979 0.00000 0.00000 0.00000 1.59958 0.00000 0.00000 1.59958 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33849E+00 :EFG002: EFG = -0.48480 *10**21 V / m**2 V20 TOT/SRF= -0.41985 -0.05011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24240 0.00000 0.00000 0.24240 0.00000 0.00000 0.00000 0.24240 0.00000 0.00000 0.24240 0.00000 0.00000 0.00000 -0.48480 0.00000 0.00000 -0.48480 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66621E+00 :EFG003: EFG = 1.22037 *10**21 V / m**2 V20 TOT/SRF= 1.05687 -0.05365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61018 0.00000 0.00000 -0.61018 0.00000 0.00000 0.00000 -0.61018 0.00000 0.00000 -0.61018 0.00000 0.00000 0.00000 1.22037 0.00000 0.00000 1.22037 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10416E+00 :EFG004: EFG = 1.07498 *10**21 V / m**2 V20 TOT/SRF= 0.93096 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53749 0.00000 0.00000 -0.53749 0.00000 0.00000 0.00000 -0.53749 0.00000 0.00000 -0.53749 0.00000 0.00000 0.00000 1.07498 0.00000 0.00000 1.07498 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 444.544 0.000 0.000 444.544 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.589 0.000 0.000 920.589 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679304E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679304E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808520E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808520E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6746401E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6746401E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126301E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126301E-02 :DEN : DENSITY INTEGRALS = -15949.716184 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22517 -0.39637 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61748 0.22517 -0.84265 v5,v5c,v5x -1.21077 -0.39637 -0.81440 :VZERY:v0,v0c,v0x -0.76715 0.00000 -0.76715 v5,v5c,v5x -0.76715 0.00000 -0.76715 :VZERX:v0,v0c,v0x 0.35852 1.00370 -0.64518 v5,v5c,v5x 0.35852 1.00370 -0.64518 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184888 -3.3184888 -3.3133835 -3.3133835 -3.3046896 :EIG00006: -3.3035420 -1.6914151 -1.6739745 -0.7677971 -0.6601598 :EIG00011: -0.5031348 -0.5031348 -0.4784205 -0.4681108 -0.4681108 :EIG00016: -0.3797202 -0.2202950 -0.1126081 0.2690040 0.3084876 :EIG00021: 0.3147348 0.3306957 0.3306957 0.3435592 0.3435592 :EIG00026: 0.3573569 0.4010047 0.4064572 0.4064572 0.4522849 :EIG00031: 0.4522849 0.5172112 0.5504810 0.5809763 0.5852304 :EIG00036: 0.5852304 0.6052442 0.7367317 0.7877041 0.8006729 :EIG00041: 0.8006729 0.8124753 0.8751644 0.8802988 0.8894623 :EIG00046: 0.8894623 0.8989839 0.8989839 0.9007923 0.9023989 :EIG00051: 0.9108381 0.9108381 0.9147950 0.9196002 0.9241877 :EIG00056: 0.9241877 0.9550388 0.9736201 1.0000852 1.0324622 :EIG00061: 1.0557554 1.0892456 1.1239541 1.1239541 1.1247415 :EIG00066: 1.1300252 1.1300252 1.2249049 1.2981111 1.2981111 :EIG00071: 1.3102102 1.3895606 1.4508578 1.4508578 1.4802272 :EIG00076: 1.5033915 1.5182064 1.5730081 1.6779620 1.6779620 :EIG00081: 1.7019816 1.7509304 1.7509304 1.9063160 1.9476420 :EIG00086: 1.9476420 1.9626518 1.9910040 1.9910040 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383849 0.448816 2.00000000 :BAN00029: 29 0.401028 0.452785 2.00000000 :BAN00030: 30 0.425010 0.462957 2.00000000 :BAN00031: 31 0.452285 0.478104 2.00000000 :BAN00032: 32 0.464643 0.523135 2.00000000 :BAN00033: 33 0.491626 0.550481 2.00000000 :BAN00034: 34 0.493179 0.585672 1.99835453 :BAN00035: 35 0.521356 0.585672 1.99677572 :BAN00036: 36 0.530564 0.599351 1.77886254 :BAN00037: 37 0.550744 0.708072 0.12069820 :BAN00038: 38 0.552243 0.738315 0.10530902 :BAN00039: 39 0.627842 0.788755 0.00000000 :BAN00040: 40 0.628266 0.800673 0.00000000 :BAN00041: 41 0.791669 0.877014 0.00000000 :BAN00042: 42 0.812475 0.878181 0.00000000 :BAN00043: 43 0.856753 0.884183 0.00000000 Energy to separate low and high energystates: 0.16503 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08379 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65425 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868864 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3764 6.1104 0.0246 2.0965 4.2799 0.0000 1.2499 1.2984 1.0855 2.4766 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0971 -0.1870 6.0593 -3.2709 0.0903 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4007 0.3172 0.4113 6.0200 0.5063 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.669045 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906812 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0984 0.0102 0.5635 1.1245 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1473 0.0177 -0.3352 0.0014 -1.4306 0.0004 -1.9314 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4126 1.6703 0.4121 0.0970 0.5000 0.0098 0.5074 :VZZ002: EFG INSIDE SPHERE 2 = -0.369476 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418483 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4926 0.0472 0.0133 1.4797 3.0129 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3111 0.3254 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.305341 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446082 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0038 0.3809 0.1627 1.6675 3.3363 0.0000 0.0455 0.0479 0.0939 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6651 4.7156 -0.4829 0.0204 -0.5300 0.0062 -0.5544 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3567 0.2882 0.3482 0.3605 0.3463 0.1564 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.106641 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.381721334 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449426371 = 26.1082857576 sum_i Sigma_oo(i)*n(i)/2= 81.5080336648 *n/2= 81.4930693482 :EORB -0.639162893514 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212336534 Ry :2S 001: 2S -59.140024899 Ry :2PP001: 2P* -50.841957256 Ry :2P 001: 2P -49.924557269 Ry :3S 001: 3S -5.805446152 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 396.433 0.000 0.000 -396.433 :1S 002: 1S -152.080618553 Ry :2S 002: 2S -11.709758946 Ry :2PP002: 2P* -8.115134725 Ry :2P 002: 2P -8.047819257 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507549445 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.997 0.000 0.000 -792.997 :1S 004: 1S -2844.631539883 Ry :2S 004: 2S -451.615737284 Ry :2PP004: 2P* -425.830037671 Ry :2P 004: 2P -395.464687609 Ry :3S 004: 3S -95.620666243 Ry :3PP004: 3P* -84.754702065 Ry :3P 004: 3P -78.836222911 Ry :3DD004: 3D* -59.814369574 Ry :3D 004: 3D -58.548212831 Ry :4S 004: 4S -18.326895852 Ry :4PP004: 4P* -14.330112821 Ry :4P 004: 4P -13.072382868 Ry :4DD004: 4D* -6.524058891 Ry :4D 004: 4D -6.305958725 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199905 0.000000 14883.118344 14889.318249 :RTO002: 2 12.229157 0.000000 2355.949879 2368.179036 :RTO003: 3 15.204524 0.000000 304.046919 319.251443 :RTO004: 4 321.388165 0.000000 350518.761800 350840.149964 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7194831 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8673380 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058815 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4184828 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4432772 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7285949 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668777 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057697 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191673 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438878 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006142 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001287 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006068 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004826 :DIS : CHARGE DISTANCE ( 0.0006142 for atom 1 spin 1) 0.0004581 :BIG check (qbig,qrms,qtot) 0.205D-03 0.353D-03 0.458D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73467 DISTAN 0.0003857 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002779 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 332 :INFO : Reduction 0.7969 Expected 0.3244 Next 0.5643 All 0.4791 :INFO : Bounds 0.999D-01 0.200D+00 0.177D+00 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 3.759 RED 0.797 PRED 0.324 NEXT 0.564 :INFO : DMIXM and Projections 0.999D-01 0.564D+00 :DIRP : |BROYD|= 0.215D-02 |PRATT|= 0.544D-03 ANGLE= 32.9 DEGREES :DIRB : |BROYD|= 0.429D-02 |PRATT|= 0.128D-02 ANGLE= 47.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7284715 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669320 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058275 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191603 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438444 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549987 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.111 0.000 0.000 48.111 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.592 0.000 0.000 127.592 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.111 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.592 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.111000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.592000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE728:728. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51517E+00 :EFG001: EFG = 1.58050 *10**21 V / m**2 V20 TOT/SRF= 1.36876 -0.07404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79025 0.00000 0.00000 -0.79025 0.00000 0.00000 0.00000 -0.79025 0.00000 0.00000 -0.79025 0.00000 0.00000 0.00000 1.58050 0.00000 0.00000 1.58050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33849E+00 :EFG002: EFG = -0.47555 *10**21 V / m**2 V20 TOT/SRF= -0.41184 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23777 0.00000 0.00000 0.23777 0.00000 0.00000 0.00000 0.23777 0.00000 0.00000 0.23777 0.00000 0.00000 0.00000 -0.47555 0.00000 0.00000 -0.47555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66627E+00 :EFG003: EFG = 1.21614 *10**21 V / m**2 V20 TOT/SRF= 1.05321 -0.05363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60807 0.00000 0.00000 -0.60807 0.00000 0.00000 0.00000 -0.60807 0.00000 0.00000 -0.60807 0.00000 0.00000 0.00000 1.21614 0.00000 0.00000 1.21614 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10419E+00 :EFG004: EFG = 1.09024 *10**21 V / m**2 V20 TOT/SRF= 0.94417 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54512 0.00000 0.00000 -0.54512 0.00000 0.00000 0.00000 -0.54512 0.00000 0.00000 -0.54512 0.00000 0.00000 0.00000 1.09024 0.00000 0.00000 1.09024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 445.749 0.000 0.000 445.749 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.759 0.000 0.000 919.759 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682619E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682619E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812520E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812520E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6746997E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6746997E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126251E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126251E-02 :DEN : DENSITY INTEGRALS = -15949.716173 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22523 -0.39646 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61743 0.22523 -0.84266 v5,v5c,v5x -1.21090 -0.39646 -0.81444 :VZERY:v0,v0c,v0x -0.76716 0.00000 -0.76716 v5,v5c,v5x -0.76716 0.00000 -0.76716 :VZERX:v0,v0c,v0x 0.35852 1.00370 -0.64518 v5,v5c,v5x 0.35852 1.00370 -0.64518 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3185050 -3.3185050 -3.3133996 -3.3133996 -3.3046206 :EIG00006: -3.3034729 -1.6914021 -1.6739631 -0.7677647 -0.6601175 :EIG00011: -0.5031164 -0.5031164 -0.4784078 -0.4680949 -0.4680949 :EIG00016: -0.3797031 -0.2203114 -0.1126156 0.2690167 0.3084990 :EIG00021: 0.3147753 0.3307257 0.3307257 0.3435633 0.3435633 :EIG00026: 0.3573624 0.4009680 0.4064525 0.4064525 0.4523215 :EIG00031: 0.4523215 0.5172464 0.5504515 0.5810112 0.5852368 :EIG00036: 0.5852368 0.6052120 0.7367431 0.7877201 0.8006864 :EIG00041: 0.8006864 0.8124828 0.8751469 0.8803075 0.8894663 :EIG00046: 0.8894663 0.8989824 0.8989824 0.9007918 0.9024039 :EIG00051: 0.9108364 0.9108364 0.9147927 0.9196070 0.9241906 :EIG00056: 0.9241906 0.9550576 0.9736220 1.0001062 1.0324703 :EIG00061: 1.0557765 1.0892516 1.1239552 1.1239552 1.1247643 :EIG00066: 1.1300288 1.1300288 1.2249262 1.2981223 1.2981223 :EIG00071: 1.3102272 1.3895619 1.4508599 1.4508599 1.4802101 :EIG00076: 1.5033790 1.5182156 1.5730322 1.6779618 1.6779618 :EIG00081: 1.7019712 1.7509511 1.7509511 1.9063248 1.9476563 :EIG00086: 1.9476563 1.9626627 1.9910025 1.9910025 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383872 0.448814 2.00000000 :BAN00029: 29 0.400992 0.452810 2.00000000 :BAN00030: 30 0.425040 0.462969 2.00000000 :BAN00031: 31 0.452321 0.478090 2.00000000 :BAN00032: 32 0.464653 0.523171 2.00000000 :BAN00033: 33 0.491641 0.550452 2.00000000 :BAN00034: 34 0.493183 0.585678 1.99838304 :BAN00035: 35 0.521354 0.585678 1.99684354 :BAN00036: 36 0.530580 0.599385 1.77851384 :BAN00037: 37 0.550729 0.708084 0.12082538 :BAN00038: 38 0.552233 0.738325 0.10543145 :BAN00039: 39 0.627834 0.788768 0.00000000 :BAN00040: 40 0.628259 0.800686 0.00000000 :BAN00041: 41 0.791683 0.877022 0.00000000 :BAN00042: 42 0.812483 0.878189 0.00000000 :BAN00043: 43 0.856758 0.884186 0.00000000 Energy to separate low and high energystates: 0.16501 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08382 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65427 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868807 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3764 6.1103 0.0246 2.0965 4.2799 0.0000 1.2496 1.2986 1.0856 2.4765 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3172 0.4113 6.0199 0.5063 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.692803 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906810 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0984 0.0102 0.5635 1.1245 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1473 0.0178 -0.3351 0.0014 -1.4305 0.0004 -1.9313 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4126 1.6703 0.4121 0.0970 0.5000 0.0098 0.5074 :VZZ002: EFG INSIDE SPHERE 2 = -0.368140 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418439 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4925 0.0472 0.0133 1.4797 3.0128 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6648 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3111 0.3254 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.306056 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446114 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0038 0.3809 0.1627 1.6675 3.3363 0.0000 0.0455 0.0479 0.0939 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6651 4.7156 -0.4829 0.0204 -0.5300 0.0062 -0.5544 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3567 0.2882 0.3482 0.3605 0.3463 0.1564 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.108842 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.380812609 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449426371 = 26.1082857576 sum_i Sigma_oo(i)*n(i)/2= 81.5080336648 *n/2= 81.4930693482 :EORB -0.639162893514 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212327179 Ry :2S 001: 2S -59.140001968 Ry :2PP001: 2P* -50.841936206 Ry :2P 001: 2P -49.924536055 Ry :3S 001: 3S -5.805431414 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.569 0.000 0.000 -397.569 :1S 002: 1S -152.080589161 Ry :2S 002: 2S -11.709741482 Ry :2PP002: 2P* -8.115116205 Ry :2P 002: 2P -8.047800782 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507524239 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.412 0.000 0.000 -792.412 :1S 004: 1S -2844.631576097 Ry :2S 004: 2S -451.615769428 Ry :2PP004: 2P* -425.830070696 Ry :2P 004: 2P -395.464720324 Ry :3S 004: 3S -95.620690243 Ry :3PP004: 3P* -84.754726494 Ry :3P 004: 3P -78.836246849 Ry :3DD004: 3D* -59.814394724 Ry :3D 004: 3D -58.548237818 Ry :4S 004: 4S -18.326906412 Ry :4PP004: 4P* -14.330122785 Ry :4P 004: 4P -13.072392006 Ry :4DD004: 4D* -6.524066300 Ry :4D 004: 4D -6.305965849 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200034 0.000000 14883.117959 14889.317993 :RTO002: 2 12.229027 0.000000 2355.950048 2368.179075 :RTO003: 3 15.204547 0.000000 304.046938 319.251485 :RTO004: 4 321.389497 0.000000 350518.765703 350840.155200 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196254 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8672809 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058788 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4184392 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433095 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7284715 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669320 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058275 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191603 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438444 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004672 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000665 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006211 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004257 :DIS : CHARGE DISTANCE ( 0.0006211 for atom 3 spin 1) 0.0003952 :BIG check (qbig,qrms,qtot) 0.207D-03 0.314D-03 0.395D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73536 DISTAN 0.0002537 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0002151 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 333 :INFO : Reduction 0.7183 Expected 0.5643 Next 0.4869 All 0.7559 :INFO : Bounds 0.132D+00 0.200D+00 0.205D+00 0.132D+00 :DIRM : MEMORY 8/8 RESCALE 3.603 RED 0.718 PRED 0.564 NEXT 0.487 :INFO : DMIXM and Projections 0.132D+00 0.487D+00 :DIRP : |BROYD|= 0.321D-02 |PRATT|= 0.453D-03 ANGLE= 48.6 DEGREES :DIRB : |BROYD|= 0.475D-02 |PRATT|= 0.127D-02 ANGLE= 58.0 DEGREES MSEC1 MIXING SCHEME WITH 0.132 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7282367 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670498 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059413 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191235 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437670 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549969 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.180 0.000 0.000 48.180 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.347 0.000 0.000 127.347 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.180 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.347 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.180000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.347000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE729:729. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51513E+00 :EFG001: EFG = 1.56754 *10**21 V / m**2 V20 TOT/SRF= 1.35753 -0.07419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78377 0.00000 0.00000 -0.78377 0.00000 0.00000 0.00000 -0.78377 0.00000 0.00000 -0.78377 0.00000 0.00000 0.00000 1.56754 0.00000 0.00000 1.56754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33851E+00 :EFG002: EFG = -0.46099 *10**21 V / m**2 V20 TOT/SRF= -0.39923 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23050 0.00000 0.00000 0.23050 0.00000 0.00000 0.00000 0.23050 0.00000 0.00000 0.23050 0.00000 0.00000 0.00000 -0.46099 0.00000 0.00000 -0.46099 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66632E+00 :EFG003: EFG = 1.20708 *10**21 V / m**2 V20 TOT/SRF= 1.04536 -0.05364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60354 0.00000 0.00000 -0.60354 0.00000 0.00000 0.00000 -0.60354 0.00000 0.00000 -0.60354 0.00000 0.00000 0.00000 1.20708 0.00000 0.00000 1.20708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.12083 *10**21 V / m**2 V20 TOT/SRF= 0.97067 0.00523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56042 0.00000 0.00000 -0.56042 0.00000 0.00000 0.00000 -0.56042 0.00000 0.00000 -0.56042 0.00000 0.00000 0.00000 1.12083 0.00000 0.00000 1.12083 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.962 0.000 0.000 447.962 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.546 0.000 0.000 920.546 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688095E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688095E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818857E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818857E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748086E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748086E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126160E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126160E-02 :DEN : DENSITY INTEGRALS = -15949.710759 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22527 -0.39658 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61739 0.22527 -0.84267 v5,v5c,v5x -1.21108 -0.39658 -0.81450 :VZERY:v0,v0c,v0x -0.76716 0.00000 -0.76716 v5,v5c,v5x -0.76716 0.00000 -0.76716 :VZERX:v0,v0c,v0x 0.35853 1.00372 -0.64519 v5,v5c,v5x 0.35853 1.00372 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3185005 -3.3185005 -3.3133949 -3.3133949 -3.3045589 :EIG00006: -3.3034111 -1.6914046 -1.6739668 -0.7677616 -0.6601144 :EIG00011: -0.5031110 -0.5031110 -0.4784067 -0.4680912 -0.4680912 :EIG00016: -0.3797033 -0.2203215 -0.1126057 0.2690242 0.3085232 :EIG00021: 0.3147914 0.3307288 0.3307288 0.3435771 0.3435771 :EIG00026: 0.3573628 0.4009514 0.4064561 0.4064561 0.4523219 :EIG00031: 0.4523219 0.5172839 0.5504400 0.5810561 0.5852480 :EIG00036: 0.5852480 0.6052046 0.7367610 0.7877336 0.8007132 :EIG00041: 0.8007132 0.8124812 0.8751387 0.8802883 0.8894438 :EIG00046: 0.8894438 0.8989555 0.8989555 0.9007661 0.9023926 :EIG00051: 0.9108069 0.9108069 0.9147862 0.9195901 0.9241644 :EIG00056: 0.9241644 0.9550713 0.9736010 1.0001235 1.0324631 :EIG00061: 1.0557903 1.0892534 1.1239573 1.1239573 1.1247879 :EIG00066: 1.1300212 1.1300212 1.2249430 1.2981321 1.2981321 :EIG00071: 1.3102360 1.3895629 1.4508651 1.4508651 1.4802074 :EIG00076: 1.5033797 1.5182378 1.5730617 1.6779637 1.6779637 :EIG00081: 1.7019598 1.7509685 1.7509685 1.9063395 1.9476752 :EIG00086: 1.9476752 1.9626734 1.9910029 1.9910029 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383875 0.448807 2.00000000 :BAN00029: 29 0.400975 0.452812 2.00000000 :BAN00030: 30 0.425046 0.462987 2.00000000 :BAN00031: 31 0.452322 0.478089 2.00000000 :BAN00032: 32 0.464671 0.523209 2.00000000 :BAN00033: 33 0.491668 0.550440 2.00000000 :BAN00034: 34 0.493193 0.585688 1.99841887 :BAN00035: 35 0.521362 0.585688 1.99693085 :BAN00036: 36 0.530606 0.599427 1.77816291 :BAN00037: 37 0.550729 0.708107 0.12094406 :BAN00038: 38 0.552237 0.738341 0.10554331 :BAN00039: 39 0.627843 0.788788 0.00000000 :BAN00040: 40 0.628267 0.800713 0.00000000 :BAN00041: 41 0.791710 0.877004 0.00000000 :BAN00042: 42 0.812481 0.878177 0.00000000 :BAN00043: 43 0.856749 0.884169 0.00000000 Energy to separate low and high energystates: 0.16500 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08385 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65430 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868771 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1102 0.0246 2.0965 4.2800 0.0000 1.2493 1.2987 1.0857 2.4764 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3172 0.4113 6.0198 0.5063 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.708879 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906753 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0984 0.0102 0.5635 1.1245 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1473 0.0178 -0.3349 0.0014 -1.4305 0.0004 -1.9312 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4126 1.6702 0.4121 0.0970 0.5000 0.0098 0.5074 :VZZ002: EFG INSIDE SPHERE 2 = -0.366823 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418497 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4926 0.0472 0.0133 1.4797 3.0129 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6648 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3111 0.3254 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.306949 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446144 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0038 0.3809 0.1627 1.6675 3.3363 0.0000 0.0455 0.0479 0.0939 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6651 4.7156 -0.4829 0.0204 -0.5300 0.0062 -0.5544 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3567 0.2882 0.3482 0.3605 0.3463 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.112944 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.380184870 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449426371 = 26.1082857576 sum_i Sigma_oo(i)*n(i)/2= 81.5080336648 *n/2= 81.4930693482 :EORB -0.639162893514 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212353074 Ry :2S 001: 2S -59.139998592 Ry :2PP001: 2P* -50.841937434 Ry :2P 001: 2P -49.924536866 Ry :3S 001: 3S -5.805405489 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.684 0.000 0.000 -399.684 :1S 002: 1S -152.080500251 Ry :2S 002: 2S -11.709680299 Ry :2PP002: 2P* -8.115052589 Ry :2P 002: 2P -8.047737272 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507599271 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 793.305 0.000 0.000 -793.305 :1S 004: 1S -2844.631692239 Ry :2S 004: 2S -451.615875426 Ry :2PP004: 2P* -425.830178837 Ry :2P 004: 2P -395.464827707 Ry :3S 004: 3S -95.620776515 Ry :3PP004: 3P* -84.754813809 Ry :3P 004: 3P -78.836332977 Ry :3DD004: 3D* -59.814483776 Ry :3D 004: 3D -58.548326476 Ry :4S 004: 4S -18.326960438 Ry :4PP004: 4P* -14.330175436 Ry :4P 004: 4P -13.072442726 Ry :4DD004: 4D* -6.524113040 Ry :4D 004: 4D -6.306011927 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200235 0.000000 14883.117996 14889.318231 :RTO002: 2 12.228728 0.000000 2355.950310 2368.179038 :RTO003: 3 15.204787 0.000000 304.047023 319.251810 :RTO004: 4 321.391777 0.000000 350518.773622 350840.165400 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196338 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8672446 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058225 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4184971 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433400 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7282367 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670498 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059413 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191235 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437670 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003472 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001162 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004964 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003240 :DIS : CHARGE DISTANCE ( 0.0004964 for atom 3 spin 1) 0.0003209 :BIG check (qbig,qrms,qtot) 0.165D-03 0.246D-03 0.321D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73634 DISTAN 0.0001767 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0001579 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 334 :INFO : Reduction 0.7156 Expected 0.4869 Next 0.5745 All 0.7295 :INFO : Bounds 0.181D+00 0.200D+00 0.174D+00 0.174D+00 :DIRM : MEMORY 8/8 RESCALE 3.624 RED 0.716 PRED 0.487 NEXT 0.574 :INFO : DMIXM and Projections 0.174D+00 0.574D+00 :DIRP : |BROYD|= 0.121D-02 |PRATT|= 0.418D-03 ANGLE= 66.8 DEGREES :DIRB : |BROYD|= 0.262D-02 |PRATT|= 0.123D-02 ANGLE= 55.8 DEGREES MSEC1 MIXING SCHEME WITH 0.174 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7280466 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671617 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060181 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190382 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437587 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549961 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.278 0.000 0.000 48.278 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.241 0.000 0.000 127.241 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.278 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.241 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.278000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.241000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE730:730. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51516E+00 :EFG001: EFG = 1.56089 *10**21 V / m**2 V20 TOT/SRF= 1.35177 -0.07430 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78045 0.00000 0.00000 -0.78045 0.00000 0.00000 0.00000 -0.78045 0.00000 0.00000 -0.78045 0.00000 0.00000 0.00000 1.56089 0.00000 0.00000 1.56089 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33857E+00 :EFG002: EFG = -0.46342 *10**21 V / m**2 V20 TOT/SRF= -0.40133 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23171 0.00000 0.00000 0.23171 0.00000 0.00000 0.00000 0.23171 0.00000 0.00000 0.23171 0.00000 0.00000 0.00000 -0.46342 0.00000 0.00000 -0.46342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66622E+00 :EFG003: EFG = 1.20870 *10**21 V / m**2 V20 TOT/SRF= 1.04676 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60435 0.00000 0.00000 -0.60435 0.00000 0.00000 0.00000 -0.60435 0.00000 0.00000 -0.60435 0.00000 0.00000 0.00000 1.20870 0.00000 0.00000 1.20870 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.10613 *10**21 V / m**2 V20 TOT/SRF= 0.95793 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55306 0.00000 0.00000 -0.55306 0.00000 0.00000 0.00000 -0.55306 0.00000 0.00000 -0.55306 0.00000 0.00000 0.00000 1.10613 0.00000 0.00000 1.10613 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.666 0.000 0.000 448.666 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 923.913 0.000 0.000 923.913 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692904E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692904E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816591E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816591E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747659E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747659E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126334E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126334E-02 :DEN : DENSITY INTEGRALS = -15949.702547 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22514 -0.39653 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61752 0.22514 -0.84266 v5,v5c,v5x -1.21099 -0.39653 -0.81446 :VZERY:v0,v0c,v0x -0.76716 0.00000 -0.76716 v5,v5c,v5x -0.76716 0.00000 -0.76716 :VZERX:v0,v0c,v0x 0.35852 1.00369 -0.64518 v5,v5c,v5x 0.35852 1.00369 -0.64518 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184206 -3.3184206 -3.3133147 -3.3133147 -3.3044583 :EIG00006: -3.3033104 -1.6914657 -1.6740250 -0.7678852 -0.6602755 :EIG00011: -0.5031720 -0.5031720 -0.4784601 -0.4681471 -0.4681471 :EIG00016: -0.3797755 -0.2202884 -0.1125520 0.2689864 0.3085785 :EIG00021: 0.3146647 0.3306189 0.3306189 0.3436370 0.3436370 :EIG00026: 0.3573340 0.4010166 0.4064981 0.4064981 0.4521853 :EIG00031: 0.4521853 0.5173674 0.5505122 0.5811267 0.5853191 :EIG00036: 0.5853191 0.6052781 0.7367579 0.7877367 0.8007730 :EIG00041: 0.8007730 0.8124545 0.8751799 0.8802071 0.8893735 :EIG00046: 0.8893735 0.8988927 0.8988927 0.9007034 0.9023444 :EIG00051: 0.9107394 0.9107394 0.9147790 0.9195225 0.9240909 :EIG00056: 0.9240909 0.9550312 0.9735519 1.0000834 1.0324265 :EIG00061: 1.0557431 1.0892441 1.1239519 1.1239519 1.1247661 :EIG00066: 1.1299850 1.1299850 1.2249223 1.2981119 1.2981119 :EIG00071: 1.3102002 1.3895609 1.4508648 1.4508648 1.4802507 :EIG00076: 1.5034163 1.5182685 1.5730355 1.6779636 1.6779636 :EIG00081: 1.7019728 1.7509302 1.7509302 1.9063506 1.9476720 :EIG00086: 1.9476720 1.9626621 1.9910040 1.9910040 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383796 0.448826 2.00000000 :BAN00029: 29 0.401040 0.452718 2.00000000 :BAN00030: 30 0.424956 0.463051 2.00000000 :BAN00031: 31 0.452185 0.478157 2.00000000 :BAN00032: 32 0.464741 0.523291 2.00000000 :BAN00033: 33 0.491723 0.550512 2.00000000 :BAN00034: 34 0.493262 0.585755 1.99841313 :BAN00035: 35 0.521437 0.585755 1.99691684 :BAN00036: 36 0.530678 0.599484 1.77804164 :BAN00037: 37 0.550782 0.708154 0.12100817 :BAN00038: 38 0.552296 0.738345 0.10562021 :BAN00039: 39 0.627917 0.788828 0.00000000 :BAN00040: 40 0.628342 0.800773 0.00000000 :BAN00041: 41 0.791765 0.876930 0.00000000 :BAN00042: 42 0.812454 0.878118 0.00000000 :BAN00043: 43 0.856712 0.884118 0.00000000 Energy to separate low and high energystates: 0.16505 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08392 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65436 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868358 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1098 0.0246 2.0965 4.2800 0.0000 1.2492 1.2987 1.0857 2.4761 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3172 0.4114 6.0194 0.5064 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.717136 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906726 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0984 0.0102 0.5635 1.1245 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3348 0.0014 -1.4307 0.0004 -1.9313 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4126 1.6702 0.4121 0.0970 0.5001 0.0098 0.5074 :VZZ002: EFG INSIDE SPHERE 2 = -0.366080 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418840 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3114 0.3253 0.0161 0.3697 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.306209 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446160 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6652 4.7156 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3567 0.2883 0.3481 0.3604 0.3463 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.113476 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.380529856 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449426371 = 26.1082857576 sum_i Sigma_oo(i)*n(i)/2= 81.5080336648 *n/2= 81.4930693482 :EORB -0.639162893514 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212363790 Ry :2S 001: 2S -59.139957550 Ry :2PP001: 2P* -50.841903131 Ry :2P 001: 2P -49.924501967 Ry :3S 001: 3S -5.805317264 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.308 0.000 0.000 -400.308 :1S 002: 1S -152.080386670 Ry :2S 002: 2S -11.709580319 Ry :2PP002: 2P* -8.114951629 Ry :2P 002: 2P -8.047636379 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507868630 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 796.092 0.000 0.000 -796.092 :1S 004: 1S -2844.631826368 Ry :2S 004: 2S -451.616001127 Ry :2PP004: 2P* -425.830306257 Ry :2P 004: 2P -395.464954511 Ry :3S 004: 3S -95.620887002 Ry :3PP004: 3P* -84.754925084 Ry :3P 004: 3P -78.836443390 Ry :3DD004: 3D* -59.814596348 Ry :3D 004: 3D -58.548438757 Ry :4S 004: 4S -18.327049139 Ry :4PP004: 4P* -14.330263242 Ry :4P 004: 4P -13.072529260 Ry :4DD004: 4D* -6.524197043 Ry :4D 004: 4D -6.306095503 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200048 0.000000 14883.119089 14889.319137 :RTO002: 2 12.228331 0.000000 2355.949958 2368.178288 :RTO003: 3 15.205277 0.000000 304.047128 319.252405 :RTO004: 4 321.392226 0.000000 350518.776564 350840.168790 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197952 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668322 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057952 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188401 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433560 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7280466 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671617 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060181 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190382 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437587 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002652 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001977 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001858 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002882 :DIS : CHARGE DISTANCE ( 0.0002882 for atom 4 spin 1) 0.0002342 :BIG check (qbig,qrms,qtot) 0.961D-04 0.168D-03 0.234D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73571 DISTAN 0.0001763 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0001127 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.340D+01 :INFO : Number of Memory Steps 8 Skipping 335 :INFO : Reduction 0.8676 Expected 0.5745 Next 0.5462 All 0.7483 :INFO : Bounds 0.233D+00 0.200D+00 0.183D+00 0.183D+00 :DIRM : MEMORY 8/8 RESCALE 3.395 RED 0.868 PRED 0.574 NEXT 0.546 :INFO : DMIXM and Projections 0.183D+00 0.546D+00 :DIRP : |BROYD|= 0.109D-02 |PRATT|= 0.412D-03 ANGLE= 56.0 DEGREES :DIRB : |BROYD|= 0.160D-02 |PRATT|= 0.958D-03 ANGLE= 61.3 DEGREES MSEC1 MIXING SCHEME WITH 0.183 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7281690 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671394 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059777 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190296 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437688 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549871 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.358 0.000 0.000 48.358 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.821 0.000 0.000 127.821 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.358 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.821 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.358000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.821000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE731:731. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51516E+00 :EFG001: EFG = 1.57106 *10**21 V / m**2 V20 TOT/SRF= 1.36058 -0.07430 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78553 0.00000 0.00000 -0.78553 0.00000 0.00000 0.00000 -0.78553 0.00000 0.00000 -0.78553 0.00000 0.00000 0.00000 1.57106 0.00000 0.00000 1.57106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33857E+00 :EFG002: EFG = -0.46544 *10**21 V / m**2 V20 TOT/SRF= -0.40308 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23272 0.00000 0.00000 0.23272 0.00000 0.00000 0.00000 0.23272 0.00000 0.00000 0.23272 0.00000 0.00000 0.00000 -0.46544 0.00000 0.00000 -0.46544 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66618E+00 :EFG003: EFG = 1.21505 *10**21 V / m**2 V20 TOT/SRF= 1.05227 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60753 0.00000 0.00000 -0.60753 0.00000 0.00000 0.00000 -0.60753 0.00000 0.00000 -0.60753 0.00000 0.00000 0.00000 1.21505 0.00000 0.00000 1.21505 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10416E+00 :EFG004: EFG = 1.09942 *10**21 V / m**2 V20 TOT/SRF= 0.95212 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54971 0.00000 0.00000 -0.54971 0.00000 0.00000 0.00000 -0.54971 0.00000 0.00000 -0.54971 0.00000 0.00000 0.00000 1.09942 0.00000 0.00000 1.09942 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.266 0.000 0.000 448.266 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 923.393 0.000 0.000 923.393 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4691643E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4691643E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815288E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815288E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747667E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747667E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126365E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126365E-02 :DEN : DENSITY INTEGRALS = -15949.700341 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22510 -0.39649 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22510 -0.84266 v5,v5c,v5x -1.21093 -0.39649 -0.81444 :VZERY:v0,v0c,v0x -0.76715 0.00000 -0.76715 v5,v5c,v5x -0.76715 0.00000 -0.76715 :VZERX:v0,v0c,v0x 0.35851 1.00368 -0.64517 v5,v5c,v5x 0.35851 1.00368 -0.64517 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184250 -3.3184250 -3.3133192 -3.3133192 -3.3044818 :EIG00006: -3.3033340 -1.6914824 -1.6740407 -0.7679104 -0.6603059 :EIG00011: -0.5031889 -0.5031889 -0.4784766 -0.4681624 -0.4681624 :EIG00016: -0.3797935 -0.2202890 -0.1125509 0.2689722 0.3085749 :EIG00021: 0.3146345 0.3305974 0.3305974 0.3436318 0.3436318 :EIG00026: 0.3573212 0.4010158 0.4064945 0.4064945 0.4521603 :EIG00031: 0.4521603 0.5173555 0.5505116 0.5811160 0.5853120 :EIG00036: 0.5853120 0.6052760 0.7367510 0.7877299 0.8007678 :EIG00041: 0.8007678 0.8124487 0.8751778 0.8801885 0.8893603 :EIG00046: 0.8893603 0.8988816 0.8988816 0.9006933 0.9023314 :EIG00051: 0.9107264 0.9107264 0.9147742 0.9195060 0.9240769 :EIG00056: 0.9240769 0.9550196 0.9735385 1.0000668 1.0324152 :EIG00061: 1.0557275 1.0892350 1.1239468 1.1239468 1.1247541 :EIG00066: 1.1299753 1.1299753 1.2249095 1.2981037 1.2981037 :EIG00071: 1.3101880 1.3895568 1.4508587 1.4508587 1.4802520 :EIG00076: 1.5034186 1.5182644 1.5730229 1.6779578 1.6779578 :EIG00081: 1.7019701 1.7509169 1.7509169 1.9063447 1.9476639 :EIG00086: 1.9476639 1.9626522 1.9909999 1.9909999 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383777 0.448819 2.00000000 :BAN00029: 29 0.401040 0.452696 2.00000000 :BAN00030: 30 0.424935 0.463042 2.00000000 :BAN00031: 31 0.452160 0.478153 2.00000000 :BAN00032: 32 0.464733 0.523278 2.00000000 :BAN00033: 33 0.491716 0.550512 2.00000000 :BAN00034: 34 0.493254 0.585748 1.99841079 :BAN00035: 35 0.521431 0.585748 1.99691106 :BAN00036: 36 0.530669 0.599473 1.77810855 :BAN00037: 37 0.550783 0.708149 0.12097886 :BAN00038: 38 0.552295 0.738338 0.10559073 :BAN00039: 39 0.627911 0.788822 0.00000000 :BAN00040: 40 0.628335 0.800768 0.00000000 :BAN00041: 41 0.791759 0.876913 0.00000000 :BAN00042: 42 0.812449 0.878102 0.00000000 :BAN00043: 43 0.856703 0.884108 0.00000000 Energy to separate low and high energystates: 0.16505 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08391 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65435 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868419 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1098 0.0246 2.0965 4.2800 0.0000 1.2492 1.2987 1.0857 2.4762 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4007 0.3172 0.4113 6.0195 0.5064 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.711595 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906706 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0984 0.0102 0.5635 1.1245 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1472 0.0178 -0.3348 0.0014 -1.4307 0.0004 -1.9313 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4126 1.6702 0.4121 0.0970 0.5000 0.0098 0.5074 :VZZ002: EFG INSIDE SPHERE 2 = -0.366089 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418867 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3114 0.3253 0.0161 0.3697 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.305367 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446158 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6652 4.7156 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3567 0.2883 0.3481 0.3604 0.3463 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.112872 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.381447133 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449426371 = 26.1082857576 sum_i Sigma_oo(i)*n(i)/2= 81.5080336648 *n/2= 81.4930693482 :EORB -0.639162893514 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212371298 Ry :2S 001: 2S -59.139968707 Ry :2PP001: 2P* -50.841913687 Ry :2P 001: 2P -49.924512577 Ry :3S 001: 3S -5.805328547 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.845 0.000 0.000 -399.845 :1S 002: 1S -152.080409002 Ry :2S 002: 2S -11.709593806 Ry :2PP002: 2P* -8.114965862 Ry :2P 002: 2P -8.047650576 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507874112 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 795.471 0.000 0.000 -795.471 :1S 004: 1S -2844.631826496 Ry :2S 004: 2S -451.616003681 Ry :2PP004: 2P* -425.830308287 Ry :2P 004: 2P -395.464956724 Ry :3S 004: 3S -95.620893963 Ry :3PP004: 3P* -84.754931825 Ry :3P 004: 3P -78.836450361 Ry :3DD004: 3D* -59.814602719 Ry :3D 004: 3D -58.548445209 Ry :4S 004: 4S -18.327060857 Ry :4PP004: 4P* -14.330275090 Ry :4P 004: 4P -13.072541319 Ry :4DD004: 4D* -6.524209485 Ry :4D 004: 4D -6.306108016 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200031 0.000000 14883.119122 14889.319152 :RTO002: 2 12.228362 0.000000 2355.949979 2368.178341 :RTO003: 3 15.205242 0.000000 304.047091 319.252333 :RTO004: 4 321.391937 0.000000 350518.774514 350840.166451 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196649 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668925 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057755 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188672 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433534 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7281690 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671394 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059777 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190296 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437688 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001920 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001779 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001425 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002957 :DIS : CHARGE DISTANCE ( 0.0002957 for atom 4 spin 1) 0.0002020 :BIG check (qbig,qrms,qtot) 0.986D-04 0.148D-03 0.202D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73538 DISTAN 0.0001522 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0000928 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.320D+01 :INFO : Number of Memory Steps 8 Skipping 336 :INFO : Reduction 0.8434 Expected 0.5462 Next 0.3021 All 0.8298 :INFO : Bounds 0.221D+00 0.200D+00 0.331D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.200 RED 0.843 PRED 0.546 NEXT 0.302 :INFO : DMIXM and Projections 0.200D+00 0.302D+00 :DIRP : |BROYD|= 0.126D-02 |PRATT|= 0.366D-03 ANGLE= 42.6 DEGREES :DIRB : |BROYD|= 0.178D-02 |PRATT|= 0.859D-03 ANGLE= 65.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7281883 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8672140 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059344 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190092 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437483 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549881 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.421 0.000 0.000 48.421 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.922 0.000 0.000 127.922 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.421 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.922 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.421000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.922000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE732:732. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51513E+00 :EFG001: EFG = 1.58931 *10**21 V / m**2 V20 TOT/SRF= 1.37639 -0.07440 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79466 0.00000 0.00000 -0.79466 0.00000 0.00000 0.00000 -0.79466 0.00000 0.00000 -0.79466 0.00000 0.00000 0.00000 1.58931 0.00000 0.00000 1.58931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.45626 *10**21 V / m**2 V20 TOT/SRF= -0.39513 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22813 0.00000 0.00000 0.22813 0.00000 0.00000 0.00000 0.22813 0.00000 0.00000 0.22813 0.00000 0.00000 0.00000 -0.45626 0.00000 0.00000 -0.45626 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66613E+00 :EFG003: EFG = 1.22520 *10**21 V / m**2 V20 TOT/SRF= 1.06106 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61260 0.00000 0.00000 -0.61260 0.00000 0.00000 0.00000 -0.61260 0.00000 0.00000 -0.61260 0.00000 0.00000 0.00000 1.22520 0.00000 0.00000 1.22520 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10413E+00 :EFG004: EFG = 1.11236 *10**21 V / m**2 V20 TOT/SRF= 0.96333 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55618 0.00000 0.00000 -0.55618 0.00000 0.00000 0.00000 -0.55618 0.00000 0.00000 -0.55618 0.00000 0.00000 0.00000 1.11236 0.00000 0.00000 1.11236 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.649 0.000 0.000 448.649 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.693 0.000 0.000 920.693 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692424E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692424E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818033E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818033E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748825E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748825E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126312E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126312E-02 :DEN : DENSITY INTEGRALS = -15949.694751 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22506 -0.39644 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61760 0.22506 -0.84265 v5,v5c,v5x -1.21089 -0.39644 -0.81445 :VZERY:v0,v0c,v0x -0.76715 0.00000 -0.76715 v5,v5c,v5x -0.76715 0.00000 -0.76715 :VZERX:v0,v0c,v0x 0.35850 1.00366 -0.64517 v5,v5c,v5x 0.35850 1.00366 -0.64517 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184093 -3.3184093 -3.3133033 -3.3133033 -3.3044703 :EIG00006: -3.3033225 -1.6915172 -1.6740749 -0.7679445 -0.6603416 :EIG00011: -0.5032190 -0.5032190 -0.4785105 -0.4681911 -0.4681911 :EIG00016: -0.3798248 -0.2203032 -0.1125525 0.2689534 0.3085786 :EIG00021: 0.3145970 0.3305710 0.3305710 0.3436340 0.3436340 :EIG00026: 0.3573023 0.4010167 0.4064898 0.4064898 0.4521324 :EIG00031: 0.4521324 0.5173666 0.5505210 0.5811284 0.5853150 :EIG00036: 0.5853150 0.6052859 0.7367460 0.7877269 0.8007757 :EIG00041: 0.8007757 0.8124367 0.8751770 0.8801440 0.8893240 :EIG00046: 0.8893240 0.8988452 0.8988452 0.9006602 0.9022983 :EIG00051: 0.9106849 0.9106849 0.9147580 0.9194649 0.9240374 :EIG00056: 0.9240374 0.9550028 0.9735025 1.0000425 1.0323906 :EIG00061: 1.0557027 1.0892188 1.1239353 1.1239353 1.1247427 :EIG00066: 1.1299517 1.1299517 1.2248962 1.2980943 1.2980943 :EIG00071: 1.3101726 1.3895464 1.4508448 1.4508448 1.4802502 :EIG00076: 1.5034148 1.5182621 1.5730158 1.6779478 1.6779478 :EIG00081: 1.7019565 1.7509038 1.7509038 1.9063387 1.9476563 :EIG00086: 1.9476563 1.9626386 1.9909889 1.9909889 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383755 0.448808 2.00000000 :BAN00029: 29 0.401040 0.452666 2.00000000 :BAN00030: 30 0.424913 0.463046 2.00000000 :BAN00031: 31 0.452132 0.478156 2.00000000 :BAN00032: 32 0.464738 0.523288 2.00000000 :BAN00033: 33 0.491723 0.550521 2.00000000 :BAN00034: 34 0.493258 0.585750 1.99842139 :BAN00035: 35 0.521438 0.585750 1.99693771 :BAN00036: 36 0.530678 0.599483 1.77803819 :BAN00037: 37 0.550790 0.708155 0.12099504 :BAN00038: 38 0.552302 0.738334 0.10560767 :BAN00039: 39 0.627918 0.788826 0.00000000 :BAN00040: 40 0.628342 0.800776 0.00000000 :BAN00041: 41 0.791766 0.876872 0.00000000 :BAN00042: 42 0.812437 0.878066 0.00000000 :BAN00043: 43 0.856683 0.884079 0.00000000 Energy to separate low and high energystates: 0.16504 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08392 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65436 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868350 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1098 0.0247 2.0965 4.2800 0.0000 1.2492 1.2987 1.0857 2.4762 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4007 0.3172 0.4113 6.0194 0.5064 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.710919 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906707 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0984 0.0102 0.5635 1.1245 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3348 0.0014 -1.4308 0.0004 -1.9311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4125 1.6702 0.4120 0.0970 0.5000 0.0098 0.5074 :VZZ002: EFG INSIDE SPHERE 2 = -0.365641 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418889 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3253 0.0161 0.3697 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.303996 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446203 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6652 4.7156 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3481 0.3604 0.3463 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.113874 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.382251439 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449426371 = 26.1082857576 sum_i Sigma_oo(i)*n(i)/2= 81.5080336648 *n/2= 81.4930693482 :EORB -0.639162893514 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212369512 Ry :2S 001: 2S -59.139958875 Ry :2PP001: 2P* -50.841905205 Ry :2P 001: 2P -49.924503971 Ry :3S 001: 3S -5.805312735 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.057 0.000 0.000 -400.057 :1S 002: 1S -152.080435307 Ry :2S 002: 2S -11.709614150 Ry :2PP002: 2P* -8.114986573 Ry :2P 002: 2P -8.047671248 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507866579 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.852 0.000 0.000 -792.852 :1S 004: 1S -2844.631876777 Ry :2S 004: 2S -451.616054797 Ry :2PP004: 2P* -425.830359204 Ry :2P 004: 2P -395.465007710 Ry :3S 004: 3S -95.620945920 Ry :3PP004: 3P* -84.754983767 Ry :3P 004: 3P -78.836502265 Ry :3DD004: 3D* -59.814654638 Ry :3D 004: 3D -58.548497126 Ry :4S 004: 4S -18.327108686 Ry :4PP004: 4P* -14.330322627 Ry :4P 004: 4P -13.072588496 Ry :4DD004: 4D* -6.524255809 Ry :4D 004: 4D -6.306154209 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200108 0.000000 14883.118868 14889.318977 :RTO002: 2 12.228356 0.000000 2355.950403 2368.178759 :RTO003: 3 15.205173 0.000000 304.047022 319.252196 :RTO004: 4 321.392789 0.000000 350518.774375 350840.167164 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196687 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668240 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057759 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188886 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433983 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7281883 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8672140 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059344 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190092 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437483 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003107 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001467 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000901 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002492 :DIS : CHARGE DISTANCE ( 0.0003107 for atom 1 spin 1) 0.0001992 :BIG check (qbig,qrms,qtot) 0.104D-03 0.153D-03 0.199D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73559 DISTAN 0.0001236 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0001002 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.309D+01 :INFO : Number of Memory Steps 8 Skipping 337 :INFO : Reduction 0.9556 Expected 0.3021 Next 0.1909 All 1.0393 :INFO : Bounds 0.200D+00 0.200D+00 0.524D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.094 RED 0.956 PRED 0.302 NEXT 0.191 :INFO : DMIXM and Projections 0.200D+00 0.191D+00 :DIRP : |BROYD|= 0.311D-03 |PRATT|= 0.287D-03 ANGLE= 58.6 DEGREES :DIRB : |BROYD|= 0.501D-03 |PRATT|= 0.888D-03 ANGLE= 61.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7282703 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8672081 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059074 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190052 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437441 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549857 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.592 0.000 0.000 48.592 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.841 0.000 0.000 127.841 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.592 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.841 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.592000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.841000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE733:733. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51514E+00 :EFG001: EFG = 1.59162 *10**21 V / m**2 V20 TOT/SRF= 1.37838 -0.07438 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79581 0.00000 0.00000 -0.79581 0.00000 0.00000 0.00000 -0.79581 0.00000 0.00000 -0.79581 0.00000 0.00000 0.00000 1.59162 0.00000 0.00000 1.59162 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.45546 *10**21 V / m**2 V20 TOT/SRF= -0.39444 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22773 0.00000 0.00000 0.22773 0.00000 0.00000 0.00000 0.22773 0.00000 0.00000 0.22773 0.00000 0.00000 0.00000 -0.45546 0.00000 0.00000 -0.45546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66613E+00 :EFG003: EFG = 1.22669 *10**21 V / m**2 V20 TOT/SRF= 1.06235 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61335 0.00000 0.00000 -0.61335 0.00000 0.00000 0.00000 -0.61335 0.00000 0.00000 -0.61335 0.00000 0.00000 0.00000 1.22669 0.00000 0.00000 1.22669 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10412E+00 :EFG004: EFG = 1.11442 *10**21 V / m**2 V20 TOT/SRF= 0.96512 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55721 0.00000 0.00000 -0.55721 0.00000 0.00000 0.00000 -0.55721 0.00000 0.00000 -0.55721 0.00000 0.00000 0.00000 1.11442 0.00000 0.00000 1.11442 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.367 0.000 0.000 448.367 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.468 0.000 0.000 919.468 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692194E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692194E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818182E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818182E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748893E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748893E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126195E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126195E-02 :DEN : DENSITY INTEGRALS = -15949.693639 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22506 -0.39642 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61760 0.22506 -0.84266 v5,v5c,v5x -1.21087 -0.39642 -0.81445 :VZERY:v0,v0c,v0x -0.76715 0.00000 -0.76715 v5,v5c,v5x -0.76715 0.00000 -0.76715 :VZERX:v0,v0c,v0x 0.35850 1.00367 -0.64517 v5,v5c,v5x 0.35850 1.00367 -0.64517 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184160 -3.3184160 -3.3133101 -3.3133101 -3.3044822 :EIG00006: -3.3033344 -1.6915212 -1.6740791 -0.7679477 -0.6603442 :EIG00011: -0.5032226 -0.5032226 -0.4785135 -0.4681950 -0.4681950 :EIG00016: -0.3798265 -0.2203000 -0.1125519 0.2689517 0.3085761 :EIG00021: 0.3145927 0.3305695 0.3305695 0.3436322 0.3436322 :EIG00026: 0.3573012 0.4010163 0.4064903 0.4064903 0.4521307 :EIG00031: 0.4521307 0.5173602 0.5505177 0.5811215 0.5853112 :EIG00036: 0.5853112 0.6052816 0.7367433 0.7877234 0.8007707 :EIG00041: 0.8007707 0.8124336 0.8751768 0.8801401 0.8893199 :EIG00046: 0.8893199 0.8988409 0.8988409 0.9006558 0.9022939 :EIG00051: 0.9106802 0.9106802 0.9147587 0.9194597 0.9240331 :EIG00056: 0.9240331 0.9549992 0.9734992 1.0000391 1.0323876 :EIG00061: 1.0556994 1.0892185 1.1239353 1.1239353 1.1247386 :EIG00066: 1.1299521 1.1299521 1.2248967 1.2980927 1.2980927 :EIG00071: 1.3101707 1.3895469 1.4508443 1.4508443 1.4802504 :EIG00076: 1.5034165 1.5182604 1.5730158 1.6779487 1.6779487 :EIG00081: 1.7019613 1.7509024 1.7509024 1.9063366 1.9476553 :EIG00086: 1.9476553 1.9626404 1.9909897 1.9909897 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383754 0.448809 2.00000000 :BAN00029: 29 0.401040 0.452664 2.00000000 :BAN00030: 30 0.424911 0.463042 2.00000000 :BAN00031: 31 0.452131 0.478154 2.00000000 :BAN00032: 32 0.464734 0.523281 2.00000000 :BAN00033: 33 0.491718 0.550518 2.00000000 :BAN00034: 34 0.493254 0.585746 1.99841816 :BAN00035: 35 0.521434 0.585746 1.99692967 :BAN00036: 36 0.530672 0.599476 1.77807728 :BAN00037: 37 0.550788 0.708151 0.12098115 :BAN00038: 38 0.552299 0.738331 0.10559374 :BAN00039: 39 0.627913 0.788822 0.00000000 :BAN00040: 40 0.628337 0.800771 0.00000000 :BAN00041: 41 0.791760 0.876868 0.00000000 :BAN00042: 42 0.812434 0.878062 0.00000000 :BAN00043: 43 0.856679 0.884075 0.00000000 Energy to separate low and high energystates: 0.16505 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08391 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65436 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868392 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1098 0.0247 2.0965 4.2800 0.0000 1.2492 1.2987 1.0857 2.4762 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4007 0.3172 0.4113 6.0194 0.5064 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.709432 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906702 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0984 0.0102 0.5635 1.1245 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3348 0.0014 -1.4308 0.0004 -1.9311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4125 1.6702 0.4120 0.0970 0.5000 0.0098 0.5074 :VZZ002: EFG INSIDE SPHERE 2 = -0.365744 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418888 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3253 0.0161 0.3697 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.303821 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446203 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6652 4.7156 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3481 0.3604 0.3463 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.113279 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.382497123 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449426371 = 26.1082857576 sum_i Sigma_oo(i)*n(i)/2= 81.5080336648 *n/2= 81.4930693482 :EORB -0.639162893514 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212389202 Ry :2S 001: 2S -59.139979547 Ry :2PP001: 2P* -50.841925960 Ry :2P 001: 2P -49.924524714 Ry :3S 001: 3S -5.805322197 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.815 0.000 0.000 -399.815 :1S 002: 1S -152.080447457 Ry :2S 002: 2S -11.709624241 Ry :2PP002: 2P* -8.114996814 Ry :2P 002: 2P -8.047681475 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507867500 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.753 0.000 0.000 -791.753 :1S 004: 1S -2844.631874077 Ry :2S 004: 2S -451.616054033 Ry :2PP004: 2P* -425.830358043 Ry :2P 004: 2P -395.465006690 Ry :3S 004: 3S -95.620948281 Ry :3PP004: 3P* -84.754985976 Ry :3P 004: 3P -78.836504619 Ry :3DD004: 3D* -59.814656597 Ry :3D 004: 3D -58.548499138 Ry :4S 004: 4S -18.327113159 Ry :4PP004: 4P* -14.330327098 Ry :4P 004: 4P -13.072593001 Ry :4DD004: 4D* -6.524260318 Ry :4D 004: 4D -6.306158727 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200074 0.000000 14883.119078 14889.319152 :RTO002: 2 12.228397 0.000000 2355.950453 2368.178850 :RTO003: 3 15.205169 0.000000 304.047021 319.252191 :RTO004: 4 321.392888 0.000000 350518.773900 350840.166788 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195955 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668658 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057711 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188879 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433986 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7282703 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8672081 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059074 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190052 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437441 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002560 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001279 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000878 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002454 :DIS : CHARGE DISTANCE ( 0.0002560 for atom 1 spin 1) 0.0001793 :BIG check (qbig,qrms,qtot) 0.853D-04 0.137D-03 0.179D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73583 DISTAN 0.0001144 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0000856 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.298D+01 :INFO : Number of Memory Steps 8 Skipping 338 :INFO : Reduction 0.8908 Expected 0.1909 Next 0.0876 All 0.8617 :INFO : Bounds 0.232D+00 0.200D+00 0.114D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.984 RED 0.891 PRED 0.191 NEXT 0.088 :INFO : DMIXM and Projections 0.200D+00 0.876D-01 :DIRP : |BROYD|= 0.290D-03 |PRATT|= 0.256D-03 ANGLE= 52.4 DEGREES :DIRB : |BROYD|= 0.408D-03 |PRATT|= 0.762D-03 ANGLE= 60.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7283252 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8672092 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058871 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190013 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437397 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549867 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.552 0.000 0.000 48.552 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.715 0.000 0.000 127.715 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.552 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.715 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.552000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.715000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE734:734. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51515E+00 :EFG001: EFG = 1.59075 *10**21 V / m**2 V20 TOT/SRF= 1.37763 -0.07438 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79538 0.00000 0.00000 -0.79538 0.00000 0.00000 0.00000 -0.79538 0.00000 0.00000 -0.79538 0.00000 0.00000 0.00000 1.59075 0.00000 0.00000 1.59075 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.45452 *10**21 V / m**2 V20 TOT/SRF= -0.39363 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22726 0.00000 0.00000 0.22726 0.00000 0.00000 0.00000 0.22726 0.00000 0.00000 0.22726 0.00000 0.00000 0.00000 -0.45452 0.00000 0.00000 -0.45452 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66613E+00 :EFG003: EFG = 1.22734 *10**21 V / m**2 V20 TOT/SRF= 1.06291 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61367 0.00000 0.00000 -0.61367 0.00000 0.00000 0.00000 -0.61367 0.00000 0.00000 -0.61367 0.00000 0.00000 0.00000 1.22734 0.00000 0.00000 1.22734 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10413E+00 :EFG004: EFG = 1.11630 *10**21 V / m**2 V20 TOT/SRF= 0.96674 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55815 0.00000 0.00000 -0.55815 0.00000 0.00000 0.00000 -0.55815 0.00000 0.00000 -0.55815 0.00000 0.00000 0.00000 1.11630 0.00000 0.00000 1.11630 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.204 0.000 0.000 448.204 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.354 0.000 0.000 918.354 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692623E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692623E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818395E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818395E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748915E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748915E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126075E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126075E-02 :DEN : DENSITY INTEGRALS = -15949.692859 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22506 -0.39641 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61760 0.22506 -0.84266 v5,v5c,v5x -1.21087 -0.39641 -0.81445 :VZERY:v0,v0c,v0x -0.76715 0.00000 -0.76715 v5,v5c,v5x -0.76715 0.00000 -0.76715 :VZERX:v0,v0c,v0x 0.35850 1.00367 -0.64517 v5,v5c,v5x 0.35850 1.00367 -0.64517 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184256 -3.3184256 -3.3133198 -3.3133198 -3.3044895 :EIG00006: -3.3033417 -1.6915214 -1.6740795 -0.7679465 -0.6603418 :EIG00011: -0.5032222 -0.5032222 -0.4785129 -0.4681951 -0.4681951 :EIG00016: -0.3798249 -0.2202981 -0.1125524 0.2689517 0.3085741 :EIG00021: 0.3145936 0.3305716 0.3305716 0.3436303 0.3436303 :EIG00026: 0.3573012 0.4010122 0.4064901 0.4064901 0.4521332 :EIG00031: 0.4521332 0.5173559 0.5505107 0.5811168 0.5853073 :EIG00036: 0.5853073 0.6052737 0.7367419 0.7877215 0.8007661 :EIG00041: 0.8007661 0.8124324 0.8751742 0.8801405 0.8893194 :EIG00046: 0.8893194 0.8988395 0.8988395 0.9006544 0.9022926 :EIG00051: 0.9106789 0.9106789 0.9147598 0.9194585 0.9240325 :EIG00056: 0.9240325 0.9549988 0.9734989 1.0000393 1.0323873 :EIG00061: 1.0556999 1.0892197 1.1239359 1.1239359 1.1247374 :EIG00066: 1.1299541 1.1299541 1.2248997 1.2980925 1.2980925 :EIG00071: 1.3101712 1.3895479 1.4508448 1.4508448 1.4802487 :EIG00076: 1.5034169 1.5182592 1.5730185 1.6779499 1.6779499 :EIG00081: 1.7019653 1.7509034 1.7509034 1.9063357 1.9476559 :EIG00086: 1.9476559 1.9626436 1.9909906 1.9909906 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383755 0.448809 2.00000000 :BAN00029: 29 0.401036 0.452665 2.00000000 :BAN00030: 30 0.424913 0.463038 2.00000000 :BAN00031: 31 0.452133 0.478149 2.00000000 :BAN00032: 32 0.464730 0.523277 2.00000000 :BAN00033: 33 0.491714 0.550511 2.00000000 :BAN00034: 34 0.493249 0.585743 1.99841722 :BAN00035: 35 0.521428 0.585743 1.99692699 :BAN00036: 36 0.530666 0.599471 1.77808792 :BAN00037: 37 0.550784 0.708147 0.12097795 :BAN00038: 38 0.552295 0.738329 0.10558992 :BAN00039: 39 0.627907 0.788818 0.00000000 :BAN00040: 40 0.628331 0.800766 0.00000000 :BAN00041: 41 0.791756 0.876868 0.00000000 :BAN00042: 42 0.812432 0.878061 0.00000000 :BAN00043: 43 0.856677 0.884073 0.00000000 Energy to separate low and high energystates: 0.16505 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08391 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65435 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868434 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1098 0.0246 2.0965 4.2800 0.0000 1.2493 1.2987 1.0857 2.4762 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4007 0.3172 0.4113 6.0195 0.5064 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.709933 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906697 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0984 0.0102 0.5635 1.1245 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3348 0.0014 -1.4307 0.0004 -1.9311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4125 1.6702 0.4120 0.0970 0.5000 0.0098 0.5074 :VZZ002: EFG INSIDE SPHERE 2 = -0.365735 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418885 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3253 0.0161 0.3697 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.303776 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446201 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6652 4.7156 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3481 0.3604 0.3463 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.112804 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.382636263 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449426371 = 26.1082857576 sum_i Sigma_oo(i)*n(i)/2= 81.5080336648 *n/2= 81.4930693482 :EORB -0.639162893514 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212415181 Ry :2S 001: 2S -59.140003355 Ry :2PP001: 2P* -50.841950268 Ry :2P 001: 2P -49.924548973 Ry :3S 001: 3S -5.805331929 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.692 0.000 0.000 -399.692 :1S 002: 1S -152.080454606 Ry :2S 002: 2S -11.709631520 Ry :2PP002: 2P* -8.115004066 Ry :2P 002: 2P -8.047688724 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507868733 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.779 0.000 0.000 -790.779 :1S 004: 1S -2844.631870168 Ry :2S 004: 2S -451.616051587 Ry :2PP004: 2P* -425.830355300 Ry :2P 004: 2P -395.465004053 Ry :3S 004: 3S -95.620948136 Ry :3PP004: 3P* -84.754985718 Ry :3P 004: 3P -78.836504466 Ry :3DD004: 3D* -59.814656157 Ry :3D 004: 3D -58.548498736 Ry :4S 004: 4S -18.327114355 Ry :4PP004: 4P* -14.330328270 Ry :4P 004: 4P -13.072594168 Ry :4DD004: 4D* -6.524261429 Ry :4D 004: 4D -6.306159834 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200041 0.000000 14883.119359 14889.319400 :RTO002: 2 12.228429 0.000000 2355.950467 2368.178895 :RTO003: 3 15.205176 0.000000 304.047028 319.252204 :RTO004: 4 321.392989 0.000000 350518.773807 350840.166796 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195295 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669078 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057664 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188855 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433966 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7283252 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8672092 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058871 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190013 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437397 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002189 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001145 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000869 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002432 :DIS : CHARGE DISTANCE ( 0.0002432 for atom 4 spin 1) 0.0001659 :BIG check (qbig,qrms,qtot) 0.811D-04 0.126D-03 0.166D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73616 DISTAN 0.0001020 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0000747 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.297D+01 :INFO : Number of Memory Steps 8 Skipping 339 :INFO : Reduction 0.8819 Expected 0.0876 Next 0.8337 All 0.8741 :INFO : Bounds 0.229D+00 0.200D+00 0.120D+00 0.120D+00 :DIRM : MEMORY 8/8 RESCALE 2.967 RED 0.882 PRED 0.088 NEXT 0.834 :INFO : DMIXM and Projections 0.120D+00 0.834D+00 :DIRP : |BROYD|= 0.473D-03 |PRATT|= 0.136D-03 ANGLE= 50.6 DEGREES :DIRB : |BROYD|= 0.793D-03 |PRATT|= 0.399D-03 ANGLE= 42.9 DEGREES MSEC1 MIXING SCHEME WITH 0.120 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7286520 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671776 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058510 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189712 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436743 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549878 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.512 0.000 0.000 48.512 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.575 0.000 0.000 127.575 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.512 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.575 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.512000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.575000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE735:735. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51517E+00 :EFG001: EFG = 1.59274 *10**21 V / m**2 V20 TOT/SRF= 1.37935 -0.07438 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79637 0.00000 0.00000 -0.79637 0.00000 0.00000 0.00000 -0.79637 0.00000 0.00000 -0.79637 0.00000 0.00000 0.00000 1.59274 0.00000 0.00000 1.59274 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.45209 *10**21 V / m**2 V20 TOT/SRF= -0.39152 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22605 0.00000 0.00000 0.22605 0.00000 0.00000 0.00000 0.22605 0.00000 0.00000 0.22605 0.00000 0.00000 0.00000 -0.45209 0.00000 0.00000 -0.45209 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66612E+00 :EFG003: EFG = 1.22837 *10**21 V / m**2 V20 TOT/SRF= 1.06380 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61418 0.00000 0.00000 -0.61418 0.00000 0.00000 0.00000 -0.61418 0.00000 0.00000 -0.61418 0.00000 0.00000 0.00000 1.22837 0.00000 0.00000 1.22837 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10412E+00 :EFG004: EFG = 1.12288 *10**21 V / m**2 V20 TOT/SRF= 0.97244 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56144 0.00000 0.00000 -0.56144 0.00000 0.00000 0.00000 -0.56144 0.00000 0.00000 -0.56144 0.00000 0.00000 0.00000 1.12288 0.00000 0.00000 1.12288 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.214 0.000 0.000 448.214 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.522 0.000 0.000 917.522 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692808E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692808E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819388E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819388E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749141E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749141E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125890E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125890E-02 :DEN : DENSITY INTEGRALS = -15949.684787 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22504 -0.39641 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61762 0.22504 -0.84266 v5,v5c,v5x -1.21088 -0.39641 -0.81447 :VZERY:v0,v0c,v0x -0.76716 0.00000 -0.76716 v5,v5c,v5x -0.76716 0.00000 -0.76716 :VZERX:v0,v0c,v0x 0.35852 1.00369 -0.64517 v5,v5c,v5x 0.35852 1.00369 -0.64517 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184357 -3.3184357 -3.3133300 -3.3133300 -3.3044986 :EIG00006: -3.3033509 -1.6915502 -1.6741088 -0.7679689 -0.6603654 :EIG00011: -0.5032447 -0.5032447 -0.4785345 -0.4682180 -0.4682180 :EIG00016: -0.3798434 -0.2202878 -0.1125381 0.2689472 0.3085842 :EIG00021: 0.3145742 0.3305553 0.3305553 0.3436358 0.3436358 :EIG00026: 0.3572967 0.4010117 0.4064977 0.4064977 0.4521120 :EIG00031: 0.4521120 0.5173557 0.5505050 0.5811190 0.5853068 :EIG00036: 0.5853068 0.6052665 0.7367431 0.7877142 0.8007691 :EIG00041: 0.8007691 0.8124154 0.8751755 0.8800963 0.8892762 :EIG00046: 0.8892762 0.8987974 0.8987974 0.9006119 0.9022588 :EIG00051: 0.9106324 0.9106324 0.9147588 0.9194158 0.9239861 :EIG00056: 0.9239861 0.9549872 0.9734625 1.0000261 1.0323634 :EIG00061: 1.0556852 1.0892160 1.1239364 1.1239364 1.1247334 :EIG00066: 1.1299457 1.1299457 1.2249009 1.2980889 1.2980889 :EIG00071: 1.3101637 1.3895504 1.4508460 1.4508460 1.4802566 :EIG00076: 1.5034300 1.5182695 1.5730210 1.6779536 1.6779536 :EIG00081: 1.7019748 1.7508997 1.7508997 1.9063375 1.9476601 :EIG00086: 1.9476601 1.9626490 1.9909946 1.9909946 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383742 0.448811 2.00000000 :BAN00029: 29 0.401035 0.452649 2.00000000 :BAN00030: 30 0.424897 0.463036 2.00000000 :BAN00031: 31 0.452112 0.478147 2.00000000 :BAN00032: 32 0.464730 0.523276 2.00000000 :BAN00033: 33 0.491715 0.550505 2.00000000 :BAN00034: 34 0.493246 0.585742 1.99842093 :BAN00035: 35 0.521425 0.585742 1.99693516 :BAN00036: 36 0.530665 0.599473 1.77808159 :BAN00037: 37 0.550786 0.708148 0.12097660 :BAN00038: 38 0.552296 0.738331 0.10558572 :BAN00039: 39 0.627902 0.788817 0.00000000 :BAN00040: 40 0.628326 0.800769 0.00000000 :BAN00041: 41 0.791757 0.876826 0.00000000 :BAN00042: 42 0.812415 0.878025 0.00000000 :BAN00043: 43 0.856650 0.884037 0.00000000 Energy to separate low and high energystates: 0.16506 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08391 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65435 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868544 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1100 0.0246 2.0965 4.2800 0.0000 1.2493 1.2987 1.0857 2.4763 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4007 0.3172 0.4113 6.0196 0.5064 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.710055 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906647 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6879 0.0984 0.0102 0.5635 1.1245 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3348 0.0014 -1.4308 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4125 1.6701 0.4120 0.0970 0.5000 0.0098 0.5074 :VZZ002: EFG INSIDE SPHERE 2 = -0.365435 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418921 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3253 0.0161 0.3697 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.303468 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446235 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8918 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3481 0.3604 0.3463 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.112761 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.383320079 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449426371 = 26.1082857576 sum_i Sigma_oo(i)*n(i)/2= 81.5080336648 *n/2= 81.4930693482 :EORB -0.639162893514 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212445656 Ry :2S 001: 2S -59.140032556 Ry :2PP001: 2P* -50.841980011 Ry :2P 001: 2P -49.924578660 Ry :3S 001: 3S -5.805343133 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.710 0.000 0.000 -399.710 :1S 002: 1S -152.080453204 Ry :2S 002: 2S -11.709627764 Ry :2PP002: 2P* -8.115000459 Ry :2P 002: 2P -8.047685100 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507910880 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.011 0.000 0.000 -790.011 :1S 004: 1S -2844.631948932 Ry :2S 004: 2S -451.616131134 Ry :2PP004: 2P* -425.830434712 Ry :2P 004: 2P -395.465083513 Ry :3S 004: 3S -95.621026943 Ry :3PP004: 3P* -84.755064610 Ry :3P 004: 3P -78.836583157 Ry :3DD004: 3D* -59.814735202 Ry :3D 004: 3D -58.548577734 Ry :4S 004: 4S -18.327180254 Ry :4PP004: 4P* -14.330393191 Ry :4P 004: 4P -13.072657879 Ry :4DD004: 4D* -6.524322365 Ry :4D 004: 4D -6.306220341 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.200013 0.000000 14883.119672 14889.319685 :RTO002: 2 12.228407 0.000000 2355.950602 2368.179009 :RTO003: 3 15.205255 0.000000 304.047044 319.252299 :RTO004: 4 321.394863 0.000000 350518.775466 350840.170329 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7192712 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670179 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057160 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189206 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434312 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7286520 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671776 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058510 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189712 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436743 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001660 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001323 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000472 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001742 :DIS : CHARGE DISTANCE ( 0.0001742 for atom 4 spin 1) 0.0001299 :BIG check (qbig,qrms,qtot) 0.581D-04 0.985D-04 0.130D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73663 DISTAN 0.0000822 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0000508 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.284D+01 :INFO : Number of Memory Steps 8 Skipping 340 :INFO : Reduction 0.7460 Expected 0.8337 Next 0.6501 All 0.6955 :INFO : Bounds 0.172D+00 0.200D+00 0.154D+00 0.154D+00 :DIRM : MEMORY 8/8 RESCALE 2.842 RED 0.746 PRED 0.834 NEXT 0.650 :INFO : DMIXM and Projections 0.154D+00 0.650D+00 :DIRP : |BROYD|= 0.462D-03 |PRATT|= 0.135D-03 ANGLE= 22.5 DEGREES :DIRB : |BROYD|= 0.115D-02 |PRATT|= 0.355D-03 ANGLE= 18.7 DEGREES MSEC1 MIXING SCHEME WITH 0.154 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7292360 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670778 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057889 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189488 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435665 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549908 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.504 0.000 0.000 48.504 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.511 0.000 0.000 127.511 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.504 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.511 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.504000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.511000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE736:736. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51520E+00 :EFG001: EFG = 1.58914 *10**21 V / m**2 V20 TOT/SRF= 1.37624 -0.07438 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79457 0.00000 0.00000 -0.79457 0.00000 0.00000 0.00000 -0.79457 0.00000 0.00000 -0.79457 0.00000 0.00000 0.00000 1.58914 0.00000 0.00000 1.58914 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.45545 *10**21 V / m**2 V20 TOT/SRF= -0.39443 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22773 0.00000 0.00000 0.22773 0.00000 0.00000 0.00000 0.22773 0.00000 0.00000 0.22773 0.00000 0.00000 0.00000 -0.45545 0.00000 0.00000 -0.45545 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66613E+00 :EFG003: EFG = 1.22643 *10**21 V / m**2 V20 TOT/SRF= 1.06212 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61321 0.00000 0.00000 -0.61321 0.00000 0.00000 0.00000 -0.61321 0.00000 0.00000 -0.61321 0.00000 0.00000 0.00000 1.22643 0.00000 0.00000 1.22643 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10412E+00 :EFG004: EFG = 1.11973 *10**21 V / m**2 V20 TOT/SRF= 0.96971 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55987 0.00000 0.00000 -0.55987 0.00000 0.00000 0.00000 -0.55987 0.00000 0.00000 -0.55987 0.00000 0.00000 0.00000 1.11973 0.00000 0.00000 1.11973 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.181 0.000 0.000 448.181 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.688 0.000 0.000 918.688 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692414E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692414E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818610E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818610E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748793E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748793E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125796E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125796E-02 :DEN : DENSITY INTEGRALS = -15949.676395 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22503 -0.39644 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61765 0.22503 -0.84267 v5,v5c,v5x -1.21092 -0.39644 -0.81447 :VZERY:v0,v0c,v0x -0.76717 0.00000 -0.76717 v5,v5c,v5x -0.76717 0.00000 -0.76717 :VZERX:v0,v0c,v0x 0.35855 1.00373 -0.64518 v5,v5c,v5x 0.35855 1.00373 -0.64518 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184341 -3.3184341 -3.3133284 -3.3133284 -3.3044968 :EIG00006: -3.3033491 -1.6915800 -1.6741395 -0.7679727 -0.6603637 :EIG00011: -0.5032645 -0.5032645 -0.4785544 -0.4682395 -0.4682395 :EIG00016: -0.3798551 -0.2202748 -0.1125239 0.2689569 0.3085997 :EIG00021: 0.3145783 0.3305558 0.3305558 0.3436474 0.3436474 :EIG00026: 0.3573068 0.4010216 0.4065104 0.4065104 0.4521109 :EIG00031: 0.4521109 0.5173639 0.5505102 0.5811282 0.5853166 :EIG00036: 0.5853166 0.6052710 0.7367514 0.7877096 0.8007775 :EIG00041: 0.8007775 0.8123969 0.8751837 0.8800449 0.8892241 :EIG00046: 0.8892241 0.8987473 0.8987473 0.9005596 0.9022184 :EIG00051: 0.9105767 0.9105767 0.9147628 0.9193662 0.9239300 :EIG00056: 0.9239300 0.9549813 0.9734200 1.0000169 1.0323378 :EIG00061: 1.0556753 1.0892191 1.1239425 1.1239425 1.1247384 :EIG00066: 1.1299429 1.1299429 1.2249076 1.2980906 1.2980906 :EIG00071: 1.3101649 1.3895579 1.4508525 1.4508525 1.4802702 :EIG00076: 1.5034462 1.5182858 1.5730251 1.6779650 1.6779650 :EIG00081: 1.7019879 1.7509040 1.7509040 1.9063460 1.9476708 :EIG00086: 1.9476708 1.9626605 1.9910049 1.9910049 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383744 0.448824 2.00000000 :BAN00029: 29 0.401045 0.452653 2.00000000 :BAN00030: 30 0.424899 0.463045 2.00000000 :BAN00031: 31 0.452111 0.478155 2.00000000 :BAN00032: 32 0.464739 0.523283 2.00000000 :BAN00033: 33 0.491725 0.550510 2.00000000 :BAN00034: 34 0.493254 0.585752 1.99842065 :BAN00035: 35 0.521432 0.585752 1.99693383 :BAN00036: 36 0.530672 0.599482 1.77809236 :BAN00037: 37 0.550797 0.708156 0.12097282 :BAN00038: 38 0.552307 0.738339 0.10558033 :BAN00039: 39 0.627908 0.788820 0.00000000 :BAN00040: 40 0.628332 0.800778 0.00000000 :BAN00041: 41 0.791763 0.876777 0.00000000 :BAN00042: 42 0.812397 0.877984 0.00000000 :BAN00043: 43 0.856619 0.883994 0.00000000 Energy to separate low and high energystates: 0.16508 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08392 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65436 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868602 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1100 0.0246 2.0965 4.2800 0.0000 1.2493 1.2987 1.0857 2.4763 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4007 0.3172 0.4113 6.0197 0.5064 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.710068 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906637 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6879 0.0984 0.0102 0.5635 1.1244 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1472 0.0178 -0.3348 0.0014 -1.4308 0.0004 -1.9311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4125 1.6701 0.4120 0.0970 0.5000 0.0098 0.5074 :VZZ002: EFG INSIDE SPHERE 2 = -0.365313 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418903 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3115 0.3253 0.0161 0.3697 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.303536 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446307 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2882 0.3481 0.3604 0.3463 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.112351 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.383316475 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1449426371 = 26.1082857576 sum_i Sigma_oo(i)*n(i)/2= 81.5080336648 *n/2= 81.4930693482 :EORB -0.639162893514 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212430331 Ry :2S 001: 2S -59.140023234 Ry :2PP001: 2P* -50.841969684 Ry :2P 001: 2P -49.924568425 Ry :3S 001: 3S -5.805342189 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.676 0.000 0.000 -399.676 :1S 002: 1S -152.080471761 Ry :2S 002: 2S -11.709635721 Ry :2PP002: 2P* -8.115009316 Ry :2P 002: 2P -8.047693909 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507915817 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.064 0.000 0.000 -791.064 :1S 004: 1S -2844.632044148 Ry :2S 004: 2S -451.616229287 Ry :2PP004: 2P* -425.830532295 Ry :2P 004: 2P -395.465181300 Ry :3S 004: 3S -95.621127301 Ry :3PP004: 3P* -84.755164924 Ry :3P 004: 3P -78.836683354 Ry :3DD004: 3D* -59.814835450 Ry :3D 004: 3D -58.548677974 Ry :4S 004: 4S -18.327264994 Ry :4PP004: 4P* -14.330476506 Ry :4P 004: 4P -13.072739476 Ry :4DD004: 4D* -6.524399905 Ry :4D 004: 4D -6.306297264 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199946 0.000000 14883.119645 14889.319591 :RTO002: 2 12.228491 0.000000 2355.950613 2368.179105 :RTO003: 3 15.205272 0.000000 304.047046 319.252319 :RTO004: 4 321.397895 0.000000 350518.776997 350840.174892 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7190664 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670759 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057060 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189034 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435029 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7292360 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670778 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057889 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189488 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435665 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001317 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000840 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000417 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000704 :DIS : CHARGE DISTANCE ( 0.0001317 for atom 1 spin 1) 0.0000819 :BIG check (qbig,qrms,qtot) 0.439D-04 0.623D-04 0.819D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73689 DISTAN 0.0000464 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0000329 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.284D+01 :INFO : Number of Memory Steps 8 Skipping 341 :INFO : Reduction 0.6071 Expected 0.6501 Next 0.5994 All 0.6357 :INFO : Bounds 0.242D+00 0.200D+00 0.167D+00 0.167D+00 :DIRM : MEMORY 8/8 RESCALE 2.839 RED 0.607 PRED 0.650 NEXT 0.599 :INFO : DMIXM and Projections 0.167D+00 0.599D+00 :DIRP : |BROYD|= 0.255D-03 |PRATT|= 0.826D-04 ANGLE= 31.4 DEGREES :DIRB : |BROYD|= 0.671D-03 |PRATT|= 0.244D-03 ANGLE= 33.6 DEGREES MSEC1 MIXING SCHEME WITH 0.167 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7294453 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670579 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057541 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189328 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435326 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549942 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.505 0.000 0.000 48.505 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.624 0.000 0.000 127.624 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.505 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.624 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.505000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.624000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE737:737. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51520E+00 :EFG001: EFG = 1.58646 *10**21 V / m**2 V20 TOT/SRF= 1.37391 -0.07440 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79323 0.00000 0.00000 -0.79323 0.00000 0.00000 0.00000 -0.79323 0.00000 0.00000 -0.79323 0.00000 0.00000 0.00000 1.58646 0.00000 0.00000 1.58646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.45677 *10**21 V / m**2 V20 TOT/SRF= -0.39557 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22838 0.00000 0.00000 0.22838 0.00000 0.00000 0.00000 0.22838 0.00000 0.00000 0.22838 0.00000 0.00000 0.00000 -0.45677 0.00000 0.00000 -0.45677 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66614E+00 :EFG003: EFG = 1.22629 *10**21 V / m**2 V20 TOT/SRF= 1.06200 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61315 0.00000 0.00000 -0.61315 0.00000 0.00000 0.00000 -0.61315 0.00000 0.00000 -0.61315 0.00000 0.00000 0.00000 1.22629 0.00000 0.00000 1.22629 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10413E+00 :EFG004: EFG = 1.11617 *10**21 V / m**2 V20 TOT/SRF= 0.96663 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55808 0.00000 0.00000 -0.55808 0.00000 0.00000 0.00000 -0.55808 0.00000 0.00000 -0.55808 0.00000 0.00000 0.00000 1.11617 0.00000 0.00000 1.11617 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.364 0.000 0.000 448.364 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.027 0.000 0.000 919.027 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693805E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693805E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818041E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818041E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748555E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748555E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125727E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125727E-02 :DEN : DENSITY INTEGRALS = -15949.676253 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22502 -0.39647 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61765 0.22502 -0.84267 v5,v5c,v5x -1.21094 -0.39647 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35857 1.00375 -0.64518 v5,v5c,v5x 0.35857 1.00375 -0.64518 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184265 -3.3184265 -3.3133208 -3.3133208 -3.3044855 :EIG00006: -3.3033377 -1.6915800 -1.6741398 -0.7679678 -0.6603577 :EIG00011: -0.5032616 -0.5032616 -0.4785533 -0.4682369 -0.4682369 :EIG00016: -0.3798532 -0.2202759 -0.1125238 0.2689628 0.3086060 :EIG00021: 0.3145856 0.3305613 0.3305613 0.3436524 0.3436524 :EIG00026: 0.3573120 0.4010261 0.4065128 0.4065128 0.4521166 :EIG00031: 0.4521166 0.5173740 0.5505158 0.5811382 0.5853239 :EIG00036: 0.5853239 0.6052773 0.7367569 0.7877150 0.8007837 :EIG00041: 0.8007837 0.8123993 0.8751862 0.8800412 0.8892208 :EIG00046: 0.8892208 0.8987429 0.8987429 0.9005556 0.9022153 :EIG00051: 0.9105712 0.9105712 0.9147651 0.9193621 0.9239258 :EIG00056: 0.9239258 0.9549880 0.9734167 1.0000211 1.0323382 :EIG00061: 1.0556812 1.0892240 1.1239471 1.1239471 1.1247451 :EIG00066: 1.1299457 1.1299457 1.2249128 1.2980949 1.2980949 :EIG00071: 1.3101706 1.3895617 1.4508563 1.4508563 1.4802737 :EIG00076: 1.5034490 1.5182914 1.5730310 1.6779705 1.6779705 :EIG00081: 1.7019890 1.7509100 1.7509100 1.9063533 1.9476769 :EIG00086: 1.9476769 1.9626654 1.9910093 1.9910093 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383749 0.448828 2.00000000 :BAN00029: 29 0.401050 0.452658 2.00000000 :BAN00030: 30 0.424905 0.463052 2.00000000 :BAN00031: 31 0.452117 0.478162 2.00000000 :BAN00032: 32 0.464747 0.523293 2.00000000 :BAN00033: 33 0.491732 0.550516 2.00000000 :BAN00034: 34 0.493261 0.585759 1.99842321 :BAN00035: 35 0.521439 0.585759 1.99694015 :BAN00036: 36 0.530680 0.599492 1.77806407 :BAN00037: 37 0.550804 0.708163 0.12098235 :BAN00038: 38 0.552314 0.738344 0.10559023 :BAN00039: 39 0.627914 0.788826 0.00000000 :BAN00040: 40 0.628339 0.800784 0.00000000 :BAN00041: 41 0.791769 0.876774 0.00000000 :BAN00042: 42 0.812399 0.877982 0.00000000 :BAN00043: 43 0.856618 0.883992 0.00000000 Energy to separate low and high energystates: 0.16508 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08393 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65453 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867450 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3765 6.1087 0.0247 2.0966 4.2799 0.0000 1.2499 1.2976 1.0884 2.4728 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4009 0.3172 0.4112 6.0184 0.5064 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.765669 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907224 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6885 0.0983 0.0102 0.5638 1.1247 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1472 0.0178 -0.3348 0.0014 -1.4308 0.0004 -1.9311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6707 0.4122 0.0969 0.5002 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.375979 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419058 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0162 0.3701 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.298256 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446442 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2882 0.3484 0.3605 0.3466 0.1566 0.3755 :VZZ004: EFG INSIDE SPHERE 4 = 1.116725 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.380455872 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1277681546 = 26.1062603337 sum_i Sigma_oo(i)*n(i)/2= 81.4954046419 *n/2= 81.5381424194 :EORB -0.648313115946 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212427387 Ry :2S 001: 2S -59.140013132 Ry :2PP001: 2P* -50.841960303 Ry :2P 001: 2P -49.924558983 Ry :3S 001: 3S -5.805332820 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.820 0.000 0.000 -399.820 :1S 002: 1S -152.080483415 Ry :2S 002: 2S -11.709645559 Ry :2PP002: 2P* -8.115019329 Ry :2P 002: 2P -8.047703912 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507910176 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.384 0.000 0.000 -791.384 :1S 004: 1S -2844.632039665 Ry :2S 004: 2S -451.616229092 Ry :2PP004: 2P* -425.830531208 Ry :2P 004: 2P -395.465180530 Ry :3S 004: 3S -95.621134203 Ry :3PP004: 3P* -84.755171484 Ry :3P 004: 3P -78.836690227 Ry :3DD004: 3D* -59.814841432 Ry :3D 004: 3D -58.548684074 Ry :4S 004: 4S -18.327274862 Ry :4PP004: 4P* -14.330486162 Ry :4P 004: 4P -13.072748963 Ry :4DD004: 4D* -6.524408771 Ry :4D 004: 4D -6.306306056 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202183 0.000000 14883.119701 14889.321885 :RTO002: 2 12.230043 0.000000 2355.950558 2368.180601 :RTO003: 3 15.205307 0.000000 304.047042 319.252348 :RTO004: 4 321.400066 0.000000 350518.776353 350840.176418 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196168 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659241 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062935 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190581 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436378 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7294453 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670579 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057541 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189328 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435326 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008466 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004810 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001077 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000794 :DIS : CHARGE DISTANCE ( 0.0008466 for atom 1 spin 1) 0.0003787 :BIG check (qbig,qrms,qtot) 0.282D-03 0.347D-03 0.379D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73715 DISTAN 0.0002144 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0003070 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.290D+01 :INFO : Number of Memory Steps 8 Skipping 342 :INFO : Reduction 7.3622 Expected 0.5994 Next 0.0809 All 8.9052 :INFO : Bounds 0.834D-01 0.200D+00 0.124D+01 0.834D-01 :DIRM : MEMORY 8/8 RESCALE 2.896 RED 7.362 PRED 0.599 NEXT 0.081 :INFO : DMIXM and Projections 0.834D-01 0.809D-01 :DIRP : |BROYD|= 0.159D-03 |PRATT|= 0.194D-03 ANGLE= 96.6 DEGREES :DIRB : |BROYD|= 0.342D-03 |PRATT|= 0.109D-02 ANGLE= 100.5 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7293547 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670692 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057699 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189399 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435436 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556601 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.544 0.000 0.000 48.544 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.643 0.000 0.000 127.643 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.544 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.643 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.544000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.643000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE738:738. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51520E+00 :EFG001: EFG = 1.58837 *10**21 V / m**2 V20 TOT/SRF= 1.37557 -0.07439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79418 0.00000 0.00000 -0.79418 0.00000 0.00000 0.00000 -0.79418 0.00000 0.00000 -0.79418 0.00000 0.00000 0.00000 1.58837 0.00000 0.00000 1.58837 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.45619 *10**21 V / m**2 V20 TOT/SRF= -0.39507 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22810 0.00000 0.00000 0.22810 0.00000 0.00000 0.00000 0.22810 0.00000 0.00000 0.22810 0.00000 0.00000 0.00000 -0.45619 0.00000 0.00000 -0.45619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66613E+00 :EFG003: EFG = 1.22664 *10**21 V / m**2 V20 TOT/SRF= 1.06230 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61332 0.00000 0.00000 -0.61332 0.00000 0.00000 0.00000 -0.61332 0.00000 0.00000 -0.61332 0.00000 0.00000 0.00000 1.22664 0.00000 0.00000 1.22664 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10412E+00 :EFG004: EFG = 1.11762 *10**21 V / m**2 V20 TOT/SRF= 0.96789 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55881 0.00000 0.00000 -0.55881 0.00000 0.00000 0.00000 -0.55881 0.00000 0.00000 -0.55881 0.00000 0.00000 0.00000 1.11762 0.00000 0.00000 1.11762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.275 0.000 0.000 448.275 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.007 0.000 0.000 919.007 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692984E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692984E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818291E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818291E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748693E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748693E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125784E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125784E-02 :DEN : DENSITY INTEGRALS = -15949.675525 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22502 -0.39645 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61766 0.22502 -0.84267 v5,v5c,v5x -1.21092 -0.39645 -0.81447 :VZERY:v0,v0c,v0x -0.76717 0.00000 -0.76717 v5,v5c,v5x -0.76717 0.00000 -0.76717 :VZERX:v0,v0c,v0x 0.35856 1.00374 -0.64518 v5,v5c,v5x 0.35856 1.00374 -0.64518 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184234 -3.3184234 -3.3133177 -3.3133177 -3.3044841 :EIG00006: -3.3033364 -1.6915857 -1.6741453 -0.7679748 -0.6603654 :EIG00011: -0.5032681 -0.5032681 -0.4785587 -0.4682432 -0.4682432 :EIG00016: -0.3798584 -0.2202741 -0.1125217 0.2689591 0.3086057 :EIG00021: 0.3145776 0.3305548 0.3305548 0.3436537 0.3436537 :EIG00026: 0.3573093 0.4010291 0.4065142 0.4065142 0.4521097 :EIG00031: 0.4521097 0.5173744 0.5505191 0.5811375 0.5853253 :EIG00036: 0.5853253 0.6052805 0.7367540 0.7877119 0.8007841 :EIG00041: 0.8007841 0.8123951 0.8751885 0.8800351 0.8892150 :EIG00046: 0.8892150 0.8987383 0.8987383 0.9005506 0.9022110 :EIG00051: 0.9105665 0.9105665 0.9147632 0.9193570 0.9239202 :EIG00056: 0.9239202 0.9549814 0.9734127 1.0000154 1.0323341 :EIG00061: 1.0556742 1.0892207 1.1239440 1.1239440 1.1247404 :EIG00066: 1.1299418 1.1299418 1.2249089 1.2980915 1.2980915 :EIG00071: 1.3101661 1.3895594 1.4508537 1.4508537 1.4802744 :EIG00076: 1.5034491 1.5182899 1.5730259 1.6779681 1.6779681 :EIG00081: 1.7019891 1.7509052 1.7509052 1.9063498 1.9476734 :EIG00086: 1.9476734 1.9626623 1.9910070 1.9910070 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383745 0.448828 2.00000000 :BAN00029: 29 0.401053 0.452653 2.00000000 :BAN00030: 30 0.424899 0.463053 2.00000000 :BAN00031: 31 0.452110 0.478164 2.00000000 :BAN00032: 32 0.464748 0.523294 2.00000000 :BAN00033: 33 0.491732 0.550519 2.00000000 :BAN00034: 34 0.493262 0.585760 1.99842065 :BAN00035: 35 0.521441 0.585760 1.99693400 :BAN00036: 36 0.530681 0.599491 1.77807717 :BAN00037: 37 0.550805 0.708163 0.12097965 :BAN00038: 38 0.552314 0.738342 0.10558852 :BAN00039: 39 0.627917 0.788825 0.00000000 :BAN00040: 40 0.628341 0.800784 0.00000000 :BAN00041: 41 0.791769 0.876768 0.00000000 :BAN00042: 42 0.812395 0.877977 0.00000000 :BAN00043: 43 0.856614 0.883987 0.00000000 Energy to separate low and high energystates: 0.16508 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08393 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65453 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867428 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3765 6.1087 0.0247 2.0966 4.2799 0.0000 1.2499 1.2976 1.0884 2.4728 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4009 0.3172 0.4112 6.0184 0.5064 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.765428 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907218 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6885 0.0983 0.0102 0.5638 1.1247 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1472 0.0178 -0.3348 0.0014 -1.4308 0.0004 -1.9311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6707 0.4122 0.0969 0.5002 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.376050 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419061 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3116 0.3253 0.0162 0.3701 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.298198 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446446 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2882 0.3484 0.3605 0.3466 0.1566 0.3755 :VZZ004: EFG INSIDE SPHERE 4 = 1.116820 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.380596298 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1277681546 = 26.1062603337 sum_i Sigma_oo(i)*n(i)/2= 81.4954046419 *n/2= 81.5381424194 :EORB -0.648313115946 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212418945 Ry :2S 001: 2S -59.140008318 Ry :2PP001: 2P* -50.841955077 Ry :2P 001: 2P -49.924553793 Ry :3S 001: 3S -5.805330339 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.744 0.000 0.000 -399.744 :1S 002: 1S -152.080478536 Ry :2S 002: 2S -11.709640079 Ry :2PP002: 2P* -8.115013888 Ry :2P 002: 2P -8.047698470 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507916090 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.340 0.000 0.000 -791.340 :1S 004: 1S -2844.632055410 Ry :2S 004: 2S -451.616242284 Ry :2PP004: 2P* -425.830544932 Ry :2P 004: 2P -395.465194065 Ry :3S 004: 3S -95.621142933 Ry :3PP004: 3P* -84.755180437 Ry :3P 004: 3P -78.836698959 Ry :3DD004: 3D* -59.814850759 Ry :3D 004: 3D -58.548693323 Ry :4S 004: 4S -18.327279964 Ry :4PP004: 4P* -14.330491254 Ry :4P 004: 4P -13.072753985 Ry :4DD004: 4D* -6.524413771 Ry :4D 004: 4D -6.306311039 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202184 0.000000 14883.119615 14889.321799 :RTO002: 2 12.230001 0.000000 2355.950602 2368.180603 :RTO003: 3 15.205300 0.000000 304.047041 319.252341 :RTO004: 4 321.399974 0.000000 350518.776862 350840.176836 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196593 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659018 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062874 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190609 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436421 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7293547 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670692 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057699 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189399 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435436 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008697 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004604 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001056 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000799 :DIS : CHARGE DISTANCE ( 0.0008697 for atom 1 spin 1) 0.0003789 :BIG check (qbig,qrms,qtot) 0.290D-03 0.351D-03 0.379D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73695 DISTAN 0.0002172 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0003100 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.295D+01 :INFO : Number of Memory Steps 8 Skipping 343 :INFO : Reduction 1.0115 Expected 0.0809 Next 0.0397 All 1.0100 :INFO : Bounds 0.826D-01 0.200D+00 0.252D+01 0.826D-01 :DIRM : MEMORY 8/8 RESCALE 2.948 RED 1.011 PRED 0.081 NEXT 0.040 :INFO : DMIXM and Projections 0.826D-01 0.397D-01 :DIRP : |BROYD|= 0.312D-03 |PRATT|= 0.199D-03 ANGLE= 72.9 DEGREES :DIRB : |BROYD|= 0.736D-03 |PRATT|= 0.109D-02 ANGLE= 75.4 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7294744 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670616 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057476 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189240 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435295 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556591 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.531 0.000 0.000 48.531 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.667 0.000 0.000 127.667 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.531 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.667 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.531000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.667000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE739:739. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51519E+00 :EFG001: EFG = 1.58671 *10**21 V / m**2 V20 TOT/SRF= 1.37413 -0.07444 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79336 0.00000 0.00000 -0.79336 0.00000 0.00000 0.00000 -0.79336 0.00000 0.00000 -0.79336 0.00000 0.00000 0.00000 1.58671 0.00000 0.00000 1.58671 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.45604 *10**21 V / m**2 V20 TOT/SRF= -0.39494 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22802 0.00000 0.00000 0.22802 0.00000 0.00000 0.00000 0.22802 0.00000 0.00000 0.22802 0.00000 0.00000 0.00000 -0.45604 0.00000 0.00000 -0.45604 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66615E+00 :EFG003: EFG = 1.22657 *10**21 V / m**2 V20 TOT/SRF= 1.06224 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61329 0.00000 0.00000 -0.61329 0.00000 0.00000 0.00000 -0.61329 0.00000 0.00000 -0.61329 0.00000 0.00000 0.00000 1.22657 0.00000 0.00000 1.22657 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10414E+00 :EFG004: EFG = 1.11636 *10**21 V / m**2 V20 TOT/SRF= 0.96679 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55818 0.00000 0.00000 -0.55818 0.00000 0.00000 0.00000 -0.55818 0.00000 0.00000 -0.55818 0.00000 0.00000 0.00000 1.11636 0.00000 0.00000 1.11636 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.673 0.000 0.000 448.673 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.209 0.000 0.000 919.209 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695147E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695147E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818251E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818251E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748555E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748555E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125693E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125693E-02 :DEN : DENSITY INTEGRALS = -15949.678996 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22502 -0.39649 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61765 0.22502 -0.84268 v5,v5c,v5x -1.21096 -0.39649 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35857 1.00375 -0.64518 v5,v5c,v5x 0.35857 1.00375 -0.64518 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184222 -3.3184222 -3.3133164 -3.3133164 -3.3044809 :EIG00006: -3.3033331 -1.6915692 -1.6741289 -0.7679593 -0.6603495 :EIG00011: -0.5032509 -0.5032509 -0.4785449 -0.4682260 -0.4682260 :EIG00016: -0.3798463 -0.2202819 -0.1125273 0.2689665 0.3086070 :EIG00021: 0.3145945 0.3305687 0.3305687 0.3436514 0.3436514 :EIG00026: 0.3573141 0.4010242 0.4065099 0.4065099 0.4521248 :EIG00031: 0.4521248 0.5173770 0.5505166 0.5811434 0.5853240 :EIG00036: 0.5853240 0.6052794 0.7367620 0.7877226 0.8007869 :EIG00041: 0.8007869 0.8124093 0.8751848 0.8800548 0.8892354 :EIG00046: 0.8892354 0.8987557 0.8987557 0.9005698 0.9022266 :EIG00051: 0.9105846 0.9105846 0.9147663 0.9193750 0.9239405 :EIG00056: 0.9239405 0.9549985 0.9734269 1.0000300 1.0323473 :EIG00061: 1.0556917 1.0892271 1.1239505 1.1239505 1.1247524 :EIG00066: 1.1299496 1.1299496 1.2249160 1.2981003 1.2981003 :EIG00071: 1.3101767 1.3895638 1.4508589 1.4508589 1.4802728 :EIG00076: 1.5034470 1.5182932 1.5730378 1.6779721 1.6779721 :EIG00081: 1.7019845 1.7509166 1.7509166 1.9063584 1.9476809 :EIG00086: 1.9476809 1.9626665 1.9910108 1.9910108 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383755 0.448826 2.00000000 :BAN00029: 29 0.401048 0.452664 2.00000000 :BAN00030: 30 0.424911 0.463054 2.00000000 :BAN00031: 31 0.452125 0.478161 2.00000000 :BAN00032: 32 0.464748 0.523296 2.00000000 :BAN00033: 33 0.491736 0.550517 2.00000000 :BAN00034: 34 0.493261 0.585759 1.99842900 :BAN00035: 35 0.521440 0.585759 1.99695467 :BAN00036: 36 0.530683 0.599497 1.77802361 :BAN00037: 37 0.550806 0.708167 0.12099033 :BAN00038: 38 0.552315 0.738349 0.10559730 :BAN00039: 39 0.627916 0.788831 0.00000000 :BAN00040: 40 0.628340 0.800787 0.00000000 :BAN00041: 41 0.791773 0.876788 0.00000000 :BAN00042: 42 0.812409 0.877994 0.00000000 :BAN00043: 43 0.856629 0.884004 0.00000000 Energy to separate low and high energystates: 0.16507 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08393 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65453 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867444 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3765 6.1087 0.0247 2.0966 4.2799 0.0000 1.2499 1.2976 1.0884 2.4728 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4009 0.3172 0.4112 6.0184 0.5064 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.765539 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907236 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6885 0.0983 0.0102 0.5638 1.1247 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4308 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6707 0.4122 0.0969 0.5002 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.375848 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419058 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0162 0.3701 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.298229 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446431 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2882 0.3484 0.3605 0.3466 0.1566 0.3755 :VZZ004: EFG INSIDE SPHERE 4 = 1.117090 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.380136877 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1277681546 = 26.1062603337 sum_i Sigma_oo(i)*n(i)/2= 81.4954046419 *n/2= 81.5381424194 :EORB -0.648313115946 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212423167 Ry :2S 001: 2S -59.140003657 Ry :2PP001: 2P* -50.841951372 Ry :2P 001: 2P -49.924550006 Ry :3S 001: 3S -5.805327474 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.074 0.000 0.000 -400.074 :1S 002: 1S -152.080481725 Ry :2S 002: 2S -11.709647431 Ry :2PP002: 2P* -8.115020906 Ry :2P 002: 2P -8.047705502 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507895667 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.559 0.000 0.000 -791.559 :1S 004: 1S -2844.632005041 Ry :2S 004: 2S -451.616197575 Ry :2PP004: 2P* -425.830499034 Ry :2P 004: 2P -395.465148590 Ry :3S 004: 3S -95.621108649 Ry :3PP004: 3P* -84.755145625 Ry :3P 004: 3P -78.836664697 Ry :3DD004: 3D* -59.814815051 Ry :3D 004: 3D -58.548657806 Ry :4S 004: 4S -18.327256911 Ry :4PP004: 4P* -14.330468452 Ry :4P 004: 4P -13.072731625 Ry :4DD004: 4D* -6.524392095 Ry :4D 004: 4D -6.306289499 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202232 0.000000 14883.119594 14889.321826 :RTO002: 2 12.230067 0.000000 2355.950536 2368.180603 :RTO003: 3 15.205300 0.000000 304.047030 319.252330 :RTO004: 4 321.399792 0.000000 350518.775380 350840.175172 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196282 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659176 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9063050 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190579 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436271 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7294744 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670616 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057476 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189240 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435295 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008391 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004979 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001085 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000730 :DIS : CHARGE DISTANCE ( 0.0008391 for atom 1 spin 1) 0.0003796 :BIG check (qbig,qrms,qtot) 0.280D-03 0.348D-03 0.380D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73735 DISTAN 0.0002072 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0003054 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.307D+01 :INFO : Number of Memory Steps 8 Skipping 344 :INFO : Reduction 0.9697 Expected 0.0397 Next 0.0288 All 0.9842 :INFO : Bounds 0.839D-01 0.200D+00 0.348D+01 0.839D-01 :DIRM : MEMORY 8/8 RESCALE 3.068 RED 0.970 PRED 0.040 NEXT 0.029 :INFO : DMIXM and Projections 0.839D-01 0.288D-01 :DIRP : |BROYD|= 0.171D-03 |PRATT|= 0.200D-03 ANGLE= 81.6 DEGREES :DIRB : |BROYD|= 0.285D-03 |PRATT|= 0.109D-02 ANGLE= 61.0 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7295143 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670509 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057499 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189191 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435230 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556605 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.599 0.000 0.000 48.599 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.650 0.000 0.000 127.650 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.599 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.650 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.599000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.650000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE740:740. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51519E+00 :EFG001: EFG = 1.58754 *10**21 V / m**2 V20 TOT/SRF= 1.37485 -0.07443 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79377 0.00000 0.00000 -0.79377 0.00000 0.00000 0.00000 -0.79377 0.00000 0.00000 -0.79377 0.00000 0.00000 0.00000 1.58754 0.00000 0.00000 1.58754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.45540 *10**21 V / m**2 V20 TOT/SRF= -0.39438 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22770 0.00000 0.00000 0.22770 0.00000 0.00000 0.00000 0.22770 0.00000 0.00000 0.22770 0.00000 0.00000 0.00000 -0.45540 0.00000 0.00000 -0.45540 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66615E+00 :EFG003: EFG = 1.22613 *10**21 V / m**2 V20 TOT/SRF= 1.06186 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61307 0.00000 0.00000 -0.61307 0.00000 0.00000 0.00000 -0.61307 0.00000 0.00000 -0.61307 0.00000 0.00000 0.00000 1.22613 0.00000 0.00000 1.22613 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10414E+00 :EFG004: EFG = 1.11842 *10**21 V / m**2 V20 TOT/SRF= 0.96858 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55921 0.00000 0.00000 -0.55921 0.00000 0.00000 0.00000 -0.55921 0.00000 0.00000 -0.55921 0.00000 0.00000 0.00000 1.11842 0.00000 0.00000 1.11842 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.745 0.000 0.000 448.745 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.384 0.000 0.000 919.384 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695387E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695387E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818597E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818597E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748594E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748594E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125654E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125654E-02 :DEN : DENSITY INTEGRALS = -15949.679938 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22502 -0.39649 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61765 0.22502 -0.84268 v5,v5c,v5x -1.21097 -0.39649 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35858 1.00376 -0.64518 v5,v5c,v5x 0.35858 1.00376 -0.64518 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184196 -3.3184196 -3.3133138 -3.3133138 -3.3044820 :EIG00006: -3.3033343 -1.6915667 -1.6741263 -0.7679575 -0.6603479 :EIG00011: -0.5032483 -0.5032483 -0.4785424 -0.4682233 -0.4682233 :EIG00016: -0.3798441 -0.2202793 -0.1125238 0.2689690 0.3086096 :EIG00021: 0.3145967 0.3305705 0.3305705 0.3436530 0.3436530 :EIG00026: 0.3573163 0.4010266 0.4065121 0.4065121 0.4521262 :EIG00031: 0.4521262 0.5173771 0.5505190 0.5811449 0.5853247 :EIG00036: 0.5853247 0.6052822 0.7367654 0.7877251 0.8007895 :EIG00041: 0.8007895 0.8124123 0.8751877 0.8800577 0.8892386 :EIG00046: 0.8892386 0.8987588 0.8987588 0.9005730 0.9022298 :EIG00051: 0.9105876 0.9105876 0.9147687 0.9193781 0.9239437 :EIG00056: 0.9239437 0.9550014 0.9734294 1.0000331 1.0323499 :EIG00061: 1.0556946 1.0892289 1.1239534 1.1239534 1.1247553 :EIG00066: 1.1299518 1.1299518 1.2249182 1.2981034 1.2981034 :EIG00071: 1.3101789 1.3895668 1.4508618 1.4508618 1.4802761 :EIG00076: 1.5034501 1.5182965 1.5730413 1.6779747 1.6779747 :EIG00081: 1.7019867 1.7509196 1.7509196 1.9063612 1.9476837 :EIG00086: 1.9476837 1.9626687 1.9910135 1.9910135 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383756 0.448827 2.00000000 :BAN00029: 29 0.401050 0.452666 2.00000000 :BAN00030: 30 0.424913 0.463055 2.00000000 :BAN00031: 31 0.452126 0.478163 2.00000000 :BAN00032: 32 0.464749 0.523296 2.00000000 :BAN00033: 33 0.491738 0.550519 2.00000000 :BAN00034: 34 0.493262 0.585760 1.99843043 :BAN00035: 35 0.521441 0.585760 1.99695826 :BAN00036: 36 0.530685 0.599499 1.77802986 :BAN00037: 37 0.550808 0.708170 0.12098771 :BAN00038: 38 0.552318 0.738352 0.10559375 :BAN00039: 39 0.627918 0.788833 0.00000000 :BAN00040: 40 0.628342 0.800789 0.00000000 :BAN00041: 41 0.791776 0.876791 0.00000000 :BAN00042: 42 0.812412 0.877997 0.00000000 :BAN00043: 43 0.856632 0.884007 0.00000000 Energy to separate low and high energystates: 0.16508 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08393 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65454 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867462 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3765 6.1087 0.0247 2.0966 4.2799 0.0000 1.2499 1.2976 1.0884 2.4728 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4009 0.3172 0.4112 6.0184 0.5064 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.764459 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907226 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6885 0.0983 0.0102 0.5638 1.1247 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4308 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6707 0.4122 0.0969 0.5002 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.375838 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419060 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0162 0.3701 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.298245 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446429 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2882 0.3484 0.3605 0.3466 0.1566 0.3755 :VZZ004: EFG INSIDE SPHERE 4 = 1.117248 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.379997872 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1277681546 = 26.1062603337 sum_i Sigma_oo(i)*n(i)/2= 81.4954046419 *n/2= 81.5381424194 :EORB -0.648313115946 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212416454 Ry :2S 001: 2S -59.139998539 Ry :2PP001: 2P* -50.841946034 Ry :2P 001: 2P -49.924544688 Ry :3S 001: 3S -5.805325997 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.144 0.000 0.000 -400.144 :1S 002: 1S -152.080471317 Ry :2S 002: 2S -11.709640124 Ry :2PP002: 2P* -8.115013331 Ry :2P 002: 2P -8.047697939 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507893521 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.729 0.000 0.000 -791.729 :1S 004: 1S -2844.631996155 Ry :2S 004: 2S -451.616189746 Ry :2PP004: 2P* -425.830490991 Ry :2P 004: 2P -395.465140624 Ry :3S 004: 3S -95.621102725 Ry :3PP004: 3P* -84.755139603 Ry :3P 004: 3P -78.836658777 Ry :3DD004: 3D* -59.814808865 Ry :3D 004: 3D -58.548651656 Ry :4S 004: 4S -18.327253198 Ry :4PP004: 4P* -14.330464793 Ry :4P 004: 4P -13.072728057 Ry :4DD004: 4D* -6.524388670 Ry :4D 004: 4D -6.306286101 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202260 0.000000 14883.119493 14889.321753 :RTO002: 2 12.230049 0.000000 2355.950540 2368.180589 :RTO003: 3 15.205304 0.000000 304.047027 319.252331 :RTO004: 4 321.399782 0.000000 350518.775203 350840.174985 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196112 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659363 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062954 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190598 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436246 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7295143 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670509 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057499 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189191 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435230 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008158 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004872 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001128 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000768 :DIS : CHARGE DISTANCE ( 0.0008158 for atom 1 spin 1) 0.0003731 :BIG check (qbig,qrms,qtot) 0.272D-03 0.339D-03 0.373D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73748 DISTAN 0.0002036 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0002998 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.322D+01 :INFO : Number of Memory Steps 8 Skipping 345 :INFO : Reduction 0.9823 Expected 0.0288 Next 0.0290 All 0.9817 :INFO : Bounds 0.855D-01 0.200D+00 0.344D+01 0.855D-01 :DIRM : MEMORY 8/8 RESCALE 3.217 RED 0.982 PRED 0.029 NEXT 0.029 :INFO : DMIXM and Projections 0.855D-01 0.290D-01 :DIRP : |BROYD|= 0.448D-04 |PRATT|= 0.210D-03 ANGLE= 88.2 DEGREES :DIRB : |BROYD|= 0.888D-04 |PRATT|= 0.109D-02 ANGLE= 53.6 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7295197 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670461 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057524 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189190 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435227 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556613 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.601 0.000 0.000 48.601 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.655 0.000 0.000 127.655 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.601 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.655 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.601000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.655000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE741:741. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51519E+00 :EFG001: EFG = 1.58756 *10**21 V / m**2 V20 TOT/SRF= 1.37486 -0.07443 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79378 0.00000 0.00000 -0.79378 0.00000 0.00000 0.00000 -0.79378 0.00000 0.00000 -0.79378 0.00000 0.00000 0.00000 1.58756 0.00000 0.00000 1.58756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.45545 *10**21 V / m**2 V20 TOT/SRF= -0.39443 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22772 0.00000 0.00000 0.22772 0.00000 0.00000 0.00000 0.22772 0.00000 0.00000 0.22772 0.00000 0.00000 0.00000 -0.45545 0.00000 0.00000 -0.45545 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66615E+00 :EFG003: EFG = 1.22583 *10**21 V / m**2 V20 TOT/SRF= 1.06160 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61292 0.00000 0.00000 -0.61292 0.00000 0.00000 0.00000 -0.61292 0.00000 0.00000 -0.61292 0.00000 0.00000 0.00000 1.22583 0.00000 0.00000 1.22583 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10414E+00 :EFG004: EFG = 1.11871 *10**21 V / m**2 V20 TOT/SRF= 0.96883 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55935 0.00000 0.00000 -0.55935 0.00000 0.00000 0.00000 -0.55935 0.00000 0.00000 -0.55935 0.00000 0.00000 0.00000 1.11871 0.00000 0.00000 1.11871 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.750 0.000 0.000 448.750 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.493 0.000 0.000 919.493 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695372E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695372E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818621E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818621E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748585E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748585E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125649E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125649E-02 :DEN : DENSITY INTEGRALS = -15949.680374 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22503 -0.39650 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61765 0.22503 -0.84268 v5,v5c,v5x -1.21097 -0.39650 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35858 1.00376 -0.64518 v5,v5c,v5x 0.35858 1.00376 -0.64518 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184191 -3.3184191 -3.3133133 -3.3133133 -3.3044830 :EIG00006: -3.3033353 -1.6915652 -1.6741248 -0.7679562 -0.6603466 :EIG00011: -0.5032470 -0.5032470 -0.4785410 -0.4682220 -0.4682220 :EIG00016: -0.3798428 -0.2202783 -0.1125228 0.2689700 0.3086100 :EIG00021: 0.3145981 0.3305716 0.3305716 0.3436533 0.3436533 :EIG00026: 0.3573173 0.4010273 0.4065127 0.4065127 0.4521273 :EIG00031: 0.4521273 0.5173765 0.5505196 0.5811447 0.5853247 :EIG00036: 0.5853247 0.6052830 0.7367663 0.7877257 0.8007899 :EIG00041: 0.8007899 0.8124133 0.8751886 0.8800596 0.8892405 :EIG00046: 0.8892405 0.8987607 0.8987607 0.9005749 0.9022315 :EIG00051: 0.9105896 0.9105896 0.9147697 0.9193800 0.9239457 :EIG00056: 0.9239457 0.9550024 0.9734310 1.0000343 1.0323512 :EIG00061: 1.0556957 1.0892296 1.1239544 1.1239544 1.1247562 :EIG00066: 1.1299529 1.1299529 1.2249189 1.2981043 1.2981043 :EIG00071: 1.3101798 1.3895677 1.4508629 1.4508629 1.4802770 :EIG00076: 1.5034510 1.5182973 1.5730422 1.6779754 1.6779754 :EIG00081: 1.7019875 1.7509206 1.7509206 1.9063619 1.9476845 :EIG00086: 1.9476845 1.9626693 1.9910144 1.9910144 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383757 0.448827 2.00000000 :BAN00029: 29 0.401051 0.452667 2.00000000 :BAN00030: 30 0.424914 0.463055 2.00000000 :BAN00031: 31 0.452127 0.478163 2.00000000 :BAN00032: 32 0.464749 0.523296 2.00000000 :BAN00033: 33 0.491739 0.550520 2.00000000 :BAN00034: 34 0.493262 0.585760 1.99843043 :BAN00035: 35 0.521441 0.585760 1.99695831 :BAN00036: 36 0.530685 0.599499 1.77803388 :BAN00037: 37 0.550809 0.708170 0.12098581 :BAN00038: 38 0.552318 0.738353 0.10559158 :BAN00039: 39 0.627918 0.788834 0.00000000 :BAN00040: 40 0.628343 0.800790 0.00000000 :BAN00041: 41 0.791776 0.876793 0.00000000 :BAN00042: 42 0.812413 0.877998 0.00000000 :BAN00043: 43 0.856634 0.884009 0.00000000 Energy to separate low and high energystates: 0.16508 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08393 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65454 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867476 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3765 6.1088 0.0247 2.0966 4.2799 0.0000 1.2499 1.2976 1.0884 2.4728 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4009 0.3172 0.4112 6.0184 0.5064 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.763953 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907224 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6885 0.0983 0.0102 0.5638 1.1247 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4308 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6707 0.4122 0.0969 0.5002 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.375865 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419059 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0162 0.3701 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.298272 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446427 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2882 0.3484 0.3605 0.3466 0.1566 0.3755 :VZZ004: EFG INSIDE SPHERE 4 = 1.117274 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000013 :SUM : SUM OF EIGENVALUES = -40.379932911 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1277681546 = 26.1062603337 sum_i Sigma_oo(i)*n(i)/2= 81.4954046419 *n/2= 81.5381424194 :EORB -0.648313115946 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212413642 Ry :2S 001: 2S -59.139996738 Ry :2PP001: 2P* -50.841944085 Ry :2P 001: 2P -49.924542753 Ry :3S 001: 3S -5.805325965 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.152 0.000 0.000 -400.152 :1S 002: 1S -152.080467699 Ry :2S 002: 2S -11.709637437 Ry :2PP002: 2P* -8.115010567 Ry :2P 002: 2P -8.047695179 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507892121 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.832 0.000 0.000 -791.832 :1S 004: 1S -2844.631992484 Ry :2S 004: 2S -451.616186227 Ry :2PP004: 2P* -425.830487444 Ry :2P 004: 2P -395.465137087 Ry :3S 004: 3S -95.621099508 Ry :3PP004: 3P* -84.755136370 Ry :3P 004: 3P -78.836655565 Ry :3DD004: 3D* -59.814805604 Ry :3D 004: 3D -58.548648401 Ry :4S 004: 4S -18.327250661 Ry :4PP004: 4P* -14.330462287 Ry :4P 004: 4P -13.072725594 Ry :4DD004: 4D* -6.524386294 Ry :4D 004: 4D -6.306283740 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202271 0.000000 14883.119456 14889.321727 :RTO002: 2 12.230044 0.000000 2355.950533 2368.180577 :RTO003: 3 15.205303 0.000000 304.047027 319.252330 :RTO004: 4 321.399740 0.000000 350518.775154 350840.174894 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196135 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659497 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062931 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190590 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436232 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98946 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7295197 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670461 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057524 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189190 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435227 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008028 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004830 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001121 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000767 :DIS : CHARGE DISTANCE ( 0.0008028 for atom 1 spin 1) 0.0003687 :BIG check (qbig,qrms,qtot) 0.268D-03 0.335D-03 0.369D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73750 DISTAN 0.0002030 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0002972 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.331D+01 :INFO : Number of Memory Steps 8 Skipping 346 :INFO : Reduction 0.9940 Expected 0.0290 Next 0.0289 All 0.9915 :INFO : Bounds 0.862D-01 0.200D+00 0.346D+01 0.862D-01 :DIRM : MEMORY 8/8 RESCALE 3.312 RED 0.994 PRED 0.029 NEXT 0.029 :INFO : DMIXM and Projections 0.862D-01 0.289D-01 :DIRP : |BROYD|= 0.484D-04 |PRATT|= 0.218D-03 ANGLE= 97.1 DEGREES :DIRB : |BROYD|= 0.650D-04 |PRATT|= 0.110D-02 ANGLE= 85.6 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7295424 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670420 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057495 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189177 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435196 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556603 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.598 0.000 0.000 48.598 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.661 0.000 0.000 127.661 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.598 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.661 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.598000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.661000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE742:742. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51519E+00 :EFG001: EFG = 1.58723 *10**21 V / m**2 V20 TOT/SRF= 1.37458 -0.07443 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79361 0.00000 0.00000 -0.79361 0.00000 0.00000 0.00000 -0.79361 0.00000 0.00000 -0.79361 0.00000 0.00000 0.00000 1.58723 0.00000 0.00000 1.58723 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.45548 *10**21 V / m**2 V20 TOT/SRF= -0.39445 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22774 0.00000 0.00000 0.22774 0.00000 0.00000 0.00000 0.22774 0.00000 0.00000 0.22774 0.00000 0.00000 0.00000 -0.45548 0.00000 0.00000 -0.45548 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66616E+00 :EFG003: EFG = 1.22566 *10**21 V / m**2 V20 TOT/SRF= 1.06146 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61283 0.00000 0.00000 -0.61283 0.00000 0.00000 0.00000 -0.61283 0.00000 0.00000 -0.61283 0.00000 0.00000 0.00000 1.22566 0.00000 0.00000 1.22566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10415E+00 :EFG004: EFG = 1.11878 *10**21 V / m**2 V20 TOT/SRF= 0.96889 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55939 0.00000 0.00000 -0.55939 0.00000 0.00000 0.00000 -0.55939 0.00000 0.00000 -0.55939 0.00000 0.00000 0.00000 1.11878 0.00000 0.00000 1.11878 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.737 0.000 0.000 448.737 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.487 0.000 0.000 919.487 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695426E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695426E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818631E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818631E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748566E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748566E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125634E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125634E-02 :DEN : DENSITY INTEGRALS = -15949.680304 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22503 -0.39650 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61765 0.22503 -0.84268 v5,v5c,v5x -1.21097 -0.39650 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35858 1.00376 -0.64518 v5,v5c,v5x 0.35858 1.00376 -0.64518 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184204 -3.3184204 -3.3133147 -3.3133147 -3.3044842 :EIG00006: -3.3033364 -1.6915649 -1.6741245 -0.7679554 -0.6603457 :EIG00011: -0.5032465 -0.5032465 -0.4785405 -0.4682216 -0.4682216 :EIG00016: -0.3798421 -0.2202775 -0.1125223 0.2689707 0.3086102 :EIG00021: 0.3145992 0.3305724 0.3305724 0.3436533 0.3436533 :EIG00026: 0.3573179 0.4010269 0.4065130 0.4065130 0.4521281 :EIG00031: 0.4521281 0.5173760 0.5505187 0.5811443 0.5853243 :EIG00036: 0.5853243 0.6052820 0.7367668 0.7877259 0.8007896 :EIG00041: 0.8007896 0.8124135 0.8751885 0.8800598 0.8892405 :EIG00046: 0.8892405 0.8987606 0.8987606 0.9005747 0.9022316 :EIG00051: 0.9105895 0.9105895 0.9147704 0.9193800 0.9239456 :EIG00056: 0.9239456 0.9550030 0.9734311 1.0000350 1.0323515 :EIG00061: 1.0556964 1.0892303 1.1239550 1.1239550 1.1247567 :EIG00066: 1.1299537 1.1299537 1.2249198 1.2981048 1.2981048 :EIG00071: 1.3101804 1.3895684 1.4508636 1.4508636 1.4802773 :EIG00076: 1.5034517 1.5182979 1.5730431 1.6779762 1.6779762 :EIG00081: 1.7019885 1.7509214 1.7509214 1.9063624 1.9476852 :EIG00086: 1.9476852 1.9626703 1.9910151 1.9910151 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383758 0.448828 2.00000000 :BAN00029: 29 0.401051 0.452667 2.00000000 :BAN00030: 30 0.424914 0.463055 2.00000000 :BAN00031: 31 0.452128 0.478163 2.00000000 :BAN00032: 32 0.464749 0.523295 2.00000000 :BAN00033: 33 0.491738 0.550519 2.00000000 :BAN00034: 34 0.493262 0.585759 1.99843043 :BAN00035: 35 0.521441 0.585759 1.99695825 :BAN00036: 36 0.530684 0.599499 1.77803579 :BAN00037: 37 0.550808 0.708170 0.12098498 :BAN00038: 38 0.552318 0.738353 0.10559055 :BAN00039: 39 0.627917 0.788834 0.00000000 :BAN00040: 40 0.628342 0.800790 0.00000000 :BAN00041: 41 0.791776 0.876793 0.00000000 :BAN00042: 42 0.812414 0.877999 0.00000000 :BAN00043: 43 0.856634 0.884009 0.00000000 Energy to separate low and high energystates: 0.16508 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08393 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65454 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867479 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3765 6.1088 0.0247 2.0966 4.2799 0.0000 1.2499 1.2976 1.0884 2.4728 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4009 0.3172 0.4112 6.0184 0.5064 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.764032 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907222 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6885 0.0983 0.0102 0.5638 1.1247 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4308 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6707 0.4122 0.0969 0.5002 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.375854 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419059 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0161 0.3701 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.298294 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446427 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2882 0.3484 0.3605 0.3466 0.1566 0.3755 :VZZ004: EFG INSIDE SPHERE 4 = 1.117229 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.379939111 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1277681546 = 26.1062603337 sum_i Sigma_oo(i)*n(i)/2= 81.4954046419 *n/2= 81.5381424194 :EORB -0.648313115946 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212415997 Ry :2S 001: 2S -59.139999171 Ry :2PP001: 2P* -50.841946523 Ry :2P 001: 2P -49.924545190 Ry :3S 001: 3S -5.805327363 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.145 0.000 0.000 -400.145 :1S 002: 1S -152.080467913 Ry :2S 002: 2S -11.709637758 Ry :2PP002: 2P* -8.115010879 Ry :2P 002: 2P -8.047695490 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507892440 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.833 0.000 0.000 -791.833 :1S 004: 1S -2844.631991854 Ry :2S 004: 2S -451.616185955 Ry :2PP004: 2P* -425.830487099 Ry :2P 004: 2P -395.465136768 Ry :3S 004: 3S -95.621099811 Ry :3PP004: 3P* -84.755136645 Ry :3P 004: 3P -78.836655865 Ry :3DD004: 3D* -59.814805833 Ry :3D 004: 3D -58.548648639 Ry :4S 004: 4S -18.327251170 Ry :4PP004: 4P* -14.330462777 Ry :4P 004: 4P -13.072726067 Ry :4DD004: 4D* -6.524386711 Ry :4D 004: 4D -6.306284150 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202265 0.000000 14883.119482 14889.321747 :RTO002: 2 12.230047 0.000000 2355.950530 2368.180577 :RTO003: 3 15.205306 0.000000 304.047029 319.252335 :RTO004: 4 321.399791 0.000000 350518.775134 350840.174925 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195935 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659530 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062909 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190585 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436226 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7295424 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670420 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057495 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189177 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435196 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007992 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004837 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001131 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000782 :DIS : CHARGE DISTANCE ( 0.0007992 for atom 1 spin 1) 0.0003685 :BIG check (qbig,qrms,qtot) 0.266D-03 0.334D-03 0.369D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73755 DISTAN 0.0002038 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0002966 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 8 Skipping 347 :INFO : Reduction 1.0010 Expected 0.0289 Next 0.0244 All 0.9983 :INFO : Bounds 0.864D-01 0.200D+00 0.410D+01 0.864D-01 :DIRM : MEMORY 8/8 RESCALE 3.436 RED 1.001 PRED 0.029 NEXT 0.024 :INFO : DMIXM and Projections 0.864D-01 0.244D-01 :DIRP : |BROYD|= 0.188D-03 |PRATT|= 0.227D-03 ANGLE= 77.9 DEGREES :DIRB : |BROYD|= 0.235D-03 |PRATT|= 0.110D-02 ANGLE= 75.2 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7294842 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670533 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057565 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189210 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435271 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556619 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.592 0.000 0.000 48.592 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.654 0.000 0.000 127.654 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.592 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.654 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.592000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.654000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE743:743. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51519E+00 :EFG001: EFG = 1.58823 *10**21 V / m**2 V20 TOT/SRF= 1.37545 -0.07443 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79411 0.00000 0.00000 -0.79411 0.00000 0.00000 0.00000 -0.79411 0.00000 0.00000 -0.79411 0.00000 0.00000 0.00000 1.58823 0.00000 0.00000 1.58823 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.45554 *10**21 V / m**2 V20 TOT/SRF= -0.39451 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22777 0.00000 0.00000 0.22777 0.00000 0.00000 0.00000 0.22777 0.00000 0.00000 0.22777 0.00000 0.00000 0.00000 -0.45554 0.00000 0.00000 -0.45554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66615E+00 :EFG003: EFG = 1.22639 *10**21 V / m**2 V20 TOT/SRF= 1.06209 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61320 0.00000 0.00000 -0.61320 0.00000 0.00000 0.00000 -0.61320 0.00000 0.00000 -0.61320 0.00000 0.00000 0.00000 1.22639 0.00000 0.00000 1.22639 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10414E+00 :EFG004: EFG = 1.11893 *10**21 V / m**2 V20 TOT/SRF= 0.96902 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55947 0.00000 0.00000 -0.55947 0.00000 0.00000 0.00000 -0.55947 0.00000 0.00000 -0.55947 0.00000 0.00000 0.00000 1.11893 0.00000 0.00000 1.11893 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.727 0.000 0.000 448.727 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.194 0.000 0.000 919.194 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695223E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695223E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818475E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818475E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748617E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748617E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125648E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125648E-02 :DEN : DENSITY INTEGRALS = -15949.679906 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22502 -0.39649 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61765 0.22502 -0.84268 v5,v5c,v5x -1.21096 -0.39649 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35857 1.00375 -0.64518 v5,v5c,v5x 0.35857 1.00375 -0.64518 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184157 -3.3184157 -3.3133100 -3.3133100 -3.3044815 :EIG00006: -3.3033337 -1.6915694 -1.6741290 -0.7679608 -0.6603514 :EIG00011: -0.5032513 -0.5032513 -0.4785450 -0.4682262 -0.4682262 :EIG00016: -0.3798464 -0.2202782 -0.1125222 0.2689678 0.3086103 :EIG00021: 0.3145930 0.3305676 0.3305676 0.3436540 0.3436540 :EIG00026: 0.3573157 0.4010298 0.4065130 0.4065130 0.4521232 :EIG00031: 0.4521232 0.5173775 0.5505226 0.5811453 0.5853259 :EIG00036: 0.5853259 0.6052863 0.7367646 0.7877237 0.8007905 :EIG00041: 0.8007905 0.8124103 0.8751897 0.8800551 0.8892364 :EIG00046: 0.8892364 0.8987567 0.8987567 0.9005709 0.9022280 :EIG00051: 0.9105855 0.9105855 0.9147676 0.9193760 0.9239415 :EIG00056: 0.9239415 0.9549985 0.9734277 1.0000308 1.0323482 :EIG00061: 1.0556916 1.0892275 1.1239526 1.1239526 1.1247537 :EIG00066: 1.1299502 1.1299502 1.2249169 1.2981023 1.2981023 :EIG00071: 1.3101769 1.3895659 1.4508611 1.4508611 1.4802772 :EIG00076: 1.5034503 1.5182967 1.5730394 1.6779737 1.6779737 :EIG00081: 1.7019867 1.7509179 1.7509179 1.9063598 1.9476827 :EIG00086: 1.9476827 1.9626671 1.9910123 1.9910123 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383754 0.448827 2.00000000 :BAN00029: 29 0.401054 0.452663 2.00000000 :BAN00030: 30 0.424911 0.463056 2.00000000 :BAN00031: 31 0.452123 0.478165 2.00000000 :BAN00032: 32 0.464750 0.523297 2.00000000 :BAN00033: 33 0.491739 0.550523 2.00000000 :BAN00034: 34 0.493264 0.585761 1.99842963 :BAN00035: 35 0.521443 0.585761 1.99695652 :BAN00036: 36 0.530686 0.599499 1.77803970 :BAN00037: 37 0.550810 0.708171 0.12098603 :BAN00038: 38 0.552319 0.738352 0.10559213 :BAN00039: 39 0.627921 0.788834 0.00000000 :BAN00040: 40 0.628345 0.800791 0.00000000 :BAN00041: 41 0.791776 0.876788 0.00000000 :BAN00042: 42 0.812410 0.877995 0.00000000 :BAN00043: 43 0.856631 0.884005 0.00000000 Energy to separate low and high energystates: 0.16508 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08393 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65454 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867448 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3765 6.1087 0.0247 2.0966 4.2799 0.0000 1.2499 1.2976 1.0884 2.4728 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4009 0.3172 0.4112 6.0184 0.5064 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.763683 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907222 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6885 0.0983 0.0102 0.5638 1.1247 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4308 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6707 0.4122 0.0969 0.5002 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.375822 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419062 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0162 0.3701 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.298202 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446432 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2882 0.3484 0.3605 0.3466 0.1566 0.3755 :VZZ004: EFG INSIDE SPHERE 4 = 1.117197 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.380021207 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1277681546 = 26.1062603337 sum_i Sigma_oo(i)*n(i)/2= 81.4954046419 *n/2= 81.5381424194 :EORB -0.648313115946 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212410769 Ry :2S 001: 2S -59.139993525 Ry :2PP001: 2P* -50.841940909 Ry :2P 001: 2P -49.924539574 Ry :3S 001: 3S -5.805323115 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.124 0.000 0.000 -400.124 :1S 002: 1S -152.080465525 Ry :2S 002: 2S -11.709635190 Ry :2PP002: 2P* -8.115008322 Ry :2P 002: 2P -8.047692934 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507895308 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.550 0.000 0.000 -791.550 :1S 004: 1S -2844.631999910 Ry :2S 004: 2S -451.616192978 Ry :2PP004: 2P* -425.830494341 Ry :2P 004: 2P -395.465143933 Ry :3S 004: 3S -95.621104975 Ry :3PP004: 3P* -84.755141900 Ry :3P 004: 3P -78.836661030 Ry :3DD004: 3D* -59.814811245 Ry :3D 004: 3D -58.548654019 Ry :4S 004: 4S -18.327254938 Ry :4PP004: 4P* -14.330466546 Ry :4P 004: 4P -13.072729815 Ry :4DD004: 4D* -6.524390477 Ry :4D 004: 4D -6.306287913 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202265 0.000000 14883.119446 14889.321711 :RTO002: 2 12.230024 0.000000 2355.950533 2368.180557 :RTO003: 3 15.205299 0.000000 304.047026 319.252325 :RTO004: 4 321.399738 0.000000 350518.775309 350840.175047 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196389 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659215 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062917 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190616 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436276 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7294842 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670533 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057565 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189210 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435271 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008251 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004780 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001119 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000762 :DIS : CHARGE DISTANCE ( 0.0008251 for atom 1 spin 1) 0.0003728 :BIG check (qbig,qrms,qtot) 0.275D-03 0.341D-03 0.373D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73737 DISTAN 0.0002009 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0002981 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 348 :INFO : Reduction 0.9955 Expected 0.0244 Next 0.0160 All 1.0040 :INFO : Bounds 0.860D-01 0.200D+00 0.627D+01 0.860D-01 :DIRM : MEMORY 8/8 RESCALE 3.585 RED 0.995 PRED 0.024 NEXT 0.016 :INFO : DMIXM and Projections 0.860D-01 0.160D-01 :DIRP : |BROYD|= 0.110D-03 |PRATT|= 0.233D-03 ANGLE= 62.6 DEGREES :DIRB : |BROYD|= 0.398D-03 |PRATT|= 0.110D-02 ANGLE= 37.4 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7295194 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670357 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057595 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189208 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435244 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556609 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.603 0.000 0.000 48.603 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.644 0.000 0.000 127.644 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.603 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.644 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.603000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.644000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE744:744. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51519E+00 :EFG001: EFG = 1.58752 *10**21 V / m**2 V20 TOT/SRF= 1.37483 -0.07442 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79376 0.00000 0.00000 -0.79376 0.00000 0.00000 0.00000 -0.79376 0.00000 0.00000 -0.79376 0.00000 0.00000 0.00000 1.58752 0.00000 0.00000 1.58752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.45668 *10**21 V / m**2 V20 TOT/SRF= -0.39549 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22834 0.00000 0.00000 0.22834 0.00000 0.00000 0.00000 0.22834 0.00000 0.00000 0.22834 0.00000 0.00000 0.00000 -0.45668 0.00000 0.00000 -0.45668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66615E+00 :EFG003: EFG = 1.22596 *10**21 V / m**2 V20 TOT/SRF= 1.06172 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61298 0.00000 0.00000 -0.61298 0.00000 0.00000 0.00000 -0.61298 0.00000 0.00000 -0.61298 0.00000 0.00000 0.00000 1.22596 0.00000 0.00000 1.22596 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10414E+00 :EFG004: EFG = 1.11888 *10**21 V / m**2 V20 TOT/SRF= 0.96898 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55944 0.00000 0.00000 -0.55944 0.00000 0.00000 0.00000 -0.55944 0.00000 0.00000 -0.55944 0.00000 0.00000 0.00000 1.11888 0.00000 0.00000 1.11888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.710 0.000 0.000 448.710 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.969 0.000 0.000 918.969 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695193E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695193E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817991E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817991E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748519E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748519E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125591E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125591E-02 :DEN : DENSITY INTEGRALS = -15949.680050 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22503 -0.39649 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61765 0.22503 -0.84268 v5,v5c,v5x -1.21096 -0.39649 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35857 1.00376 -0.64518 v5,v5c,v5x 0.35857 1.00376 -0.64518 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184178 -3.3184178 -3.3133121 -3.3133121 -3.3044896 :EIG00006: -3.3033419 -1.6915689 -1.6741286 -0.7679589 -0.6603487 :EIG00011: -0.5032507 -0.5032507 -0.4785442 -0.4682258 -0.4682258 :EIG00016: -0.3798448 -0.2202764 -0.1125205 0.2689696 0.3086103 :EIG00021: 0.3145954 0.3305695 0.3305695 0.3436522 0.3436522 :EIG00026: 0.3573172 0.4010298 0.4065129 0.4065129 0.4521254 :EIG00031: 0.4521254 0.5173723 0.5505214 0.5811420 0.5853228 :EIG00036: 0.5853228 0.6052858 0.7367656 0.7877222 0.8007891 :EIG00041: 0.8007891 0.8124097 0.8751897 0.8800560 0.8892368 :EIG00046: 0.8892368 0.8987568 0.8987568 0.9005709 0.9022285 :EIG00051: 0.9105857 0.9105857 0.9147678 0.9193766 0.9239419 :EIG00056: 0.9239419 0.9549990 0.9734277 1.0000320 1.0323480 :EIG00061: 1.0556926 1.0892276 1.1239541 1.1239541 1.1247550 :EIG00066: 1.1299514 1.1299514 1.2249181 1.2981034 1.2981034 :EIG00071: 1.3101770 1.3895669 1.4508626 1.4508626 1.4802780 :EIG00076: 1.5034511 1.5182983 1.5730405 1.6779740 1.6779740 :EIG00081: 1.7019877 1.7509193 1.7509193 1.9063595 1.9476841 :EIG00086: 1.9476841 1.9626675 1.9910125 1.9910125 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383756 0.448827 2.00000000 :BAN00029: 29 0.401054 0.452665 2.00000000 :BAN00030: 30 0.424912 0.463053 2.00000000 :BAN00031: 31 0.452125 0.478164 2.00000000 :BAN00032: 32 0.464747 0.523292 2.00000000 :BAN00033: 33 0.491738 0.550521 2.00000000 :BAN00034: 34 0.493261 0.585758 1.99843009 :BAN00035: 35 0.521440 0.585758 1.99695784 :BAN00036: 36 0.530683 0.599497 1.77804965 :BAN00037: 37 0.550809 0.708170 0.12097903 :BAN00038: 38 0.552318 0.738352 0.10558338 :BAN00039: 39 0.627919 0.788832 0.00000000 :BAN00040: 40 0.628343 0.800789 0.00000000 :BAN00041: 41 0.791775 0.876789 0.00000000 :BAN00042: 42 0.812410 0.877995 0.00000000 :BAN00043: 43 0.856630 0.884005 0.00000000 Energy to separate low and high energystates: 0.16508 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08393 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65453 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867483 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3765 6.1088 0.0247 2.0966 4.2799 0.0000 1.2499 1.2976 1.0884 2.4728 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4009 0.3172 0.4112 6.0184 0.5064 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.761899 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907207 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6885 0.0983 0.0102 0.5637 1.1247 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4308 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6707 0.4122 0.0969 0.5002 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.375736 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419056 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0162 0.3701 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.298246 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446431 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2882 0.3484 0.3605 0.3466 0.1566 0.3755 :VZZ004: EFG INSIDE SPHERE 4 = 1.117013 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.380051234 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1277681546 = 26.1062603337 sum_i Sigma_oo(i)*n(i)/2= 81.4954046419 *n/2= 81.5381424194 :EORB -0.648313115946 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212411416 Ry :2S 001: 2S -59.139995353 Ry :2PP001: 2P* -50.841942521 Ry :2P 001: 2P -49.924541206 Ry :3S 001: 3S -5.805327314 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.106 0.000 0.000 -400.106 :1S 002: 1S -152.080457055 Ry :2S 002: 2S -11.709628725 Ry :2PP002: 2P* -8.115001694 Ry :2P 002: 2P -8.047686316 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507893112 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.364 0.000 0.000 -791.364 :1S 004: 1S -2844.631998054 Ry :2S 004: 2S -451.616191646 Ry :2PP004: 2P* -425.830492920 Ry :2P 004: 2P -395.465142545 Ry :3S 004: 3S -95.621104293 Ry :3PP004: 3P* -84.755141183 Ry :3P 004: 3P -78.836660349 Ry :3DD004: 3D* -59.814810478 Ry :3D 004: 3D -58.548653264 Ry :4S 004: 4S -18.327254782 Ry :4PP004: 4P* -14.330466370 Ry :4P 004: 4P -13.072729627 Ry :4DD004: 4D* -6.524390252 Ry :4D 004: 4D -6.306287685 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202279 0.000000 14883.119437 14889.321716 :RTO002: 2 12.230004 0.000000 2355.950481 2368.180485 :RTO003: 3 15.205295 0.000000 304.047029 319.252324 :RTO004: 4 321.399779 0.000000 350518.775330 350840.175110 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196106 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659566 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062767 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190564 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436269 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7295194 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670357 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057595 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189208 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435244 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007896 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004630 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001070 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000779 :DIS : CHARGE DISTANCE ( 0.0007896 for atom 1 spin 1) 0.0003594 :BIG check (qbig,qrms,qtot) 0.263D-03 0.327D-03 0.359D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73731 DISTAN 0.0001953 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002861 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 349 :INFO : Reduction 0.9659 Expected 0.0160 Next 0.0301 All 0.9605 :INFO : Bounds 0.896D-01 0.200D+00 0.332D+01 0.896D-01 :DIRM : MEMORY 8/8 RESCALE 3.819 RED 0.966 PRED 0.016 NEXT 0.030 :INFO : DMIXM and Projections 0.896D-01 0.301D-01 :DIRP : |BROYD|= 0.739D-04 |PRATT|= 0.251D-03 ANGLE= 92.3 DEGREES :DIRB : |BROYD|= 0.151D-03 |PRATT|= 0.110D-02 ANGLE= 96.2 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7294541 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670483 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057653 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189228 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435365 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556618 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.604 0.000 0.000 48.604 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.605 0.000 0.000 127.605 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.604 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.605 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.604000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.605000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE745:745. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51519E+00 :EFG001: EFG = 1.58774 *10**21 V / m**2 V20 TOT/SRF= 1.37503 -0.07442 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79387 0.00000 0.00000 -0.79387 0.00000 0.00000 0.00000 -0.79387 0.00000 0.00000 -0.79387 0.00000 0.00000 0.00000 1.58774 0.00000 0.00000 1.58774 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.45620 *10**21 V / m**2 V20 TOT/SRF= -0.39508 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22810 0.00000 0.00000 0.22810 0.00000 0.00000 0.00000 0.22810 0.00000 0.00000 0.22810 0.00000 0.00000 0.00000 -0.45620 0.00000 0.00000 -0.45620 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66615E+00 :EFG003: EFG = 1.22619 *10**21 V / m**2 V20 TOT/SRF= 1.06191 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61309 0.00000 0.00000 -0.61309 0.00000 0.00000 0.00000 -0.61309 0.00000 0.00000 -0.61309 0.00000 0.00000 0.00000 1.22619 0.00000 0.00000 1.22619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10414E+00 :EFG004: EFG = 1.11932 *10**21 V / m**2 V20 TOT/SRF= 0.96936 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55966 0.00000 0.00000 -0.55966 0.00000 0.00000 0.00000 -0.55966 0.00000 0.00000 -0.55966 0.00000 0.00000 0.00000 1.11932 0.00000 0.00000 1.11932 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.698 0.000 0.000 448.698 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.769 0.000 0.000 918.769 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695312E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695312E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818100E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818100E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748556E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748556E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125593E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125593E-02 :DEN : DENSITY INTEGRALS = -15949.680906 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22503 -0.39648 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61765 0.22503 -0.84267 v5,v5c,v5x -1.21095 -0.39648 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35857 1.00375 -0.64518 v5,v5c,v5x 0.35857 1.00375 -0.64518 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184185 -3.3184185 -3.3133127 -3.3133127 -3.3044899 :EIG00006: -3.3033421 -1.6915657 -1.6741253 -0.7679588 -0.6603493 :EIG00011: -0.5032486 -0.5032486 -0.4785420 -0.4682236 -0.4682236 :EIG00016: -0.3798436 -0.2202773 -0.1125218 0.2689684 0.3086086 :EIG00021: 0.3145945 0.3305692 0.3305692 0.3436511 0.3436511 :EIG00026: 0.3573161 0.4010288 0.4065118 0.4065118 0.4521251 :EIG00031: 0.4521251 0.5173715 0.5505207 0.5811409 0.5853218 :EIG00036: 0.5853218 0.6052850 0.7367645 0.7877226 0.8007880 :EIG00041: 0.8007880 0.8124116 0.8751888 0.8800617 0.8892424 :EIG00046: 0.8892424 0.8987622 0.8987622 0.9005765 0.9022329 :EIG00051: 0.9105918 0.9105918 0.9147676 0.9193819 0.9239480 :EIG00056: 0.9239480 0.9549994 0.9734325 1.0000329 1.0323508 :EIG00061: 1.0556935 1.0892274 1.1239535 1.1239535 1.1247542 :EIG00066: 1.1299519 1.1299519 1.2249175 1.2981032 1.2981032 :EIG00071: 1.3101768 1.3895662 1.4508620 1.4508620 1.4802766 :EIG00076: 1.5034496 1.5182964 1.5730401 1.6779729 1.6779729 :EIG00081: 1.7019869 1.7509187 1.7509187 1.9063585 1.9476829 :EIG00086: 1.9476829 1.9626666 1.9910115 1.9910115 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383755 0.448826 2.00000000 :BAN00029: 29 0.401053 0.452664 2.00000000 :BAN00030: 30 0.424912 0.463052 2.00000000 :BAN00031: 31 0.452125 0.478163 2.00000000 :BAN00032: 32 0.464746 0.523291 2.00000000 :BAN00033: 33 0.491737 0.550521 2.00000000 :BAN00034: 34 0.493260 0.585757 1.99842981 :BAN00035: 35 0.521440 0.585757 1.99695720 :BAN00036: 36 0.530682 0.599496 1.77804964 :BAN00037: 37 0.550808 0.708169 0.12097937 :BAN00038: 38 0.552317 0.738351 0.10558398 :BAN00039: 39 0.627918 0.788832 0.00000000 :BAN00040: 40 0.628342 0.800788 0.00000000 :BAN00041: 41 0.791774 0.876794 0.00000000 :BAN00042: 42 0.812412 0.877999 0.00000000 :BAN00043: 43 0.856633 0.884010 0.00000000 Energy to separate low and high energystates: 0.16508 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08393 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65453 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867477 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3765 6.1088 0.0247 2.0966 4.2799 0.0000 1.2499 1.2976 1.0884 2.4728 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4009 0.3172 0.4112 6.0184 0.5064 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.762016 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907208 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6885 0.0983 0.0102 0.5638 1.1247 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4308 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4132 1.6707 0.4122 0.0969 0.5002 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.375756 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419060 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4800 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0162 0.3701 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.298239 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446423 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2882 0.3484 0.3605 0.3466 0.1566 0.3755 :VZZ004: EFG INSIDE SPHERE 4 = 1.117014 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.380059030 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1277681546 = 26.1062603337 sum_i Sigma_oo(i)*n(i)/2= 81.4954046419 *n/2= 81.5381424194 :EORB -0.648313115946 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212415949 Ry :2S 001: 2S -59.139998755 Ry :2PP001: 2P* -50.841946122 Ry :2P 001: 2P -49.924544788 Ry :3S 001: 3S -5.805327853 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.100 0.000 0.000 -400.100 :1S 002: 1S -152.080454857 Ry :2S 002: 2S -11.709627897 Ry :2PP002: 2P* -8.115000750 Ry :2P 002: 2P -8.047685378 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507894229 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.186 0.000 0.000 -791.186 :1S 004: 1S -2844.631987535 Ry :2S 004: 2S -451.616180830 Ry :2PP004: 2P* -425.830482162 Ry :2P 004: 2P -395.465131765 Ry :3S 004: 3S -95.621093276 Ry :3PP004: 3P* -84.755130169 Ry :3P 004: 3P -78.836649349 Ry :3DD004: 3D* -59.814799467 Ry :3D 004: 3D -58.548642255 Ry :4S 004: 4S -18.327245501 Ry :4PP004: 4P* -14.330457246 Ry :4P 004: 4P -13.072720691 Ry :4DD004: 4D* -6.524381764 Ry :4D 004: 4D -6.306279264 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202281 0.000000 14883.119480 14889.321760 :RTO002: 2 12.229995 0.000000 2355.950478 2368.180473 :RTO003: 3 15.205297 0.000000 304.047030 319.252327 :RTO004: 4 321.399441 0.000000 350518.775176 350840.174617 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196299 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659510 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062776 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190597 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7294541 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670483 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057653 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189228 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435365 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008041 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004585 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001088 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000666 :DIS : CHARGE DISTANCE ( 0.0008041 for atom 1 spin 1) 0.0003595 :BIG check (qbig,qrms,qtot) 0.268D-03 0.330D-03 0.359D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73731 DISTAN 0.0001957 :CHARG: CLM CHARGE TOTAL 6.14374 DISTAN 0.0002871 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 350 :INFO : Reduction 1.0029 Expected 0.0301 Next 0.2862 All 1.0034 :INFO : Bounds 0.893D-01 0.200D+00 0.349D+00 0.893D-01 :DIRM : MEMORY 8/8 RESCALE 4.037 RED 1.003 PRED 0.030 NEXT 0.286 :INFO : DMIXM and Projections 0.893D-01 0.286D+00 :DIRP : |BROYD|= 0.230D-02 |PRATT|= 0.265D-03 ANGLE= 50.5 DEGREES :DIRB : |BROYD|= 0.851D-02 |PRATT|= 0.111D-02 ANGLE= 36.8 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297455 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667684 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059162 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189206 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435221 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556615 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.598 0.000 0.000 48.598 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.583 0.000 0.000 127.583 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.598 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.583 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.598000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.583000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE746:746. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51505E+00 :EFG001: EFG = 1.59321 *10**21 V / m**2 V20 TOT/SRF= 1.37976 -0.07437 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79661 0.00000 0.00000 -0.79661 0.00000 0.00000 0.00000 -0.79661 0.00000 0.00000 -0.79661 0.00000 0.00000 0.00000 1.59321 0.00000 0.00000 1.59321 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33864E+00 :EFG002: EFG = -0.47005 *10**21 V / m**2 V20 TOT/SRF= -0.40707 -0.05039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23502 0.00000 0.00000 0.23502 0.00000 0.00000 0.00000 0.23502 0.00000 0.00000 0.23502 0.00000 0.00000 0.00000 -0.47005 0.00000 0.00000 -0.47005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22258 *10**21 V / m**2 V20 TOT/SRF= 1.05878 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61129 0.00000 0.00000 -0.61129 0.00000 0.00000 0.00000 -0.61129 0.00000 0.00000 -0.61129 0.00000 0.00000 0.00000 1.22258 0.00000 0.00000 1.22258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10417E+00 :EFG004: EFG = 1.12863 *10**21 V / m**2 V20 TOT/SRF= 0.97743 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56432 0.00000 0.00000 -0.56432 0.00000 0.00000 0.00000 -0.56432 0.00000 0.00000 -0.56432 0.00000 0.00000 0.00000 1.12863 0.00000 0.00000 1.12863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.550 0.000 0.000 450.550 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.580 0.000 0.000 916.580 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696190E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696190E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2811542E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2811542E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747807E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747807E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124922E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124922E-02 :DEN : DENSITY INTEGRALS = -15949.690466 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22510 -0.39658 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22510 -0.84266 v5,v5c,v5x -1.21106 -0.39658 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35858 1.00375 -0.64517 v5,v5c,v5x 0.35858 1.00375 -0.64517 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184665 -3.3184665 -3.3133604 -3.3133604 -3.3046671 :EIG00006: -3.3035194 -1.6915213 -1.6740820 -0.7678966 -0.6602728 :EIG00011: -0.5032023 -0.5032023 -0.4785050 -0.4681790 -0.4681790 :EIG00016: -0.3798021 -0.2203043 -0.1125236 0.2689964 0.3085910 :EIG00021: 0.3146646 0.3306237 0.3306237 0.3435768 0.3435768 :EIG00026: 0.3573268 0.4009763 0.4064628 0.4064628 0.4521873 :EIG00031: 0.4521873 0.5172471 0.5504678 0.5810785 0.5852196 :EIG00036: 0.5852196 0.6052516 0.7367958 0.7877129 0.8007578 :EIG00041: 0.8007578 0.8124349 0.8751500 0.8801187 0.8892994 :EIG00046: 0.8892994 0.8988088 0.8988088 0.9006275 0.9022800 :EIG00051: 0.9106399 0.9106399 0.9147518 0.9194378 0.9240038 :EIG00056: 0.9240038 0.9550450 0.9734534 1.0000802 1.0323676 :EIG00061: 1.0557426 1.0892106 1.1239739 1.1239739 1.1248031 :EIG00066: 1.1299658 1.1299658 1.2249290 1.2981349 1.2981349 :EIG00071: 1.3101861 1.3895718 1.4508800 1.4508800 1.4802604 :EIG00076: 1.5034307 1.5183185 1.5730744 1.6779537 1.6779537 :EIG00081: 1.7019425 1.7509575 1.7509575 1.9063550 1.9477086 :EIG00086: 1.9477086 1.9626473 1.9909946 1.9909946 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383782 0.448766 2.00000000 :BAN00029: 29 0.401000 0.452700 2.00000000 :BAN00030: 30 0.424947 0.462965 2.00000000 :BAN00031: 31 0.452187 0.478088 2.00000000 :BAN00032: 32 0.464656 0.523164 2.00000000 :BAN00033: 33 0.491703 0.550468 2.00000000 :BAN00034: 34 0.493167 0.585657 1.99849287 :BAN00035: 35 0.521348 0.585657 1.99711465 :BAN00036: 36 0.530604 0.599456 1.77804281 :BAN00037: 37 0.550777 0.708150 0.12089757 :BAN00038: 38 0.552270 0.738377 0.10545209 :BAN00039: 39 0.627855 0.788813 0.00000000 :BAN00040: 40 0.628279 0.800758 0.00000000 :BAN00041: 41 0.791749 0.876848 0.00000000 :BAN00042: 42 0.812435 0.878043 0.00000000 :BAN00043: 43 0.856659 0.884050 0.00000000 Energy to separate low and high energystates: 0.16502 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08387 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65446 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868293 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3765 6.1095 0.0247 2.0966 4.2799 0.0000 1.2503 1.2975 1.0881 2.4736 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4009 0.3172 0.4112 6.0191 0.5063 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.722184 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906873 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6882 0.0983 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3345 0.0014 -1.4305 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4132 1.6704 0.4122 0.0969 0.5001 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.372790 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418927 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3253 0.0161 0.3701 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.298463 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446354 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2882 0.3484 0.3605 0.3465 0.1565 0.3755 :VZZ004: EFG INSIDE SPHERE 4 = 1.118697 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.380994276 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1277681546 = 26.1062603337 sum_i Sigma_oo(i)*n(i)/2= 81.4954046419 *n/2= 81.5381424194 :EORB -0.648313115946 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212374087 Ry :2S 001: 2S -59.139975477 Ry :2PP001: 2P* -50.841918467 Ry :2P 001: 2P -49.924517555 Ry :3S 001: 3S -5.805414097 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.414 0.000 0.000 -401.414 :1S 002: 1S -152.080275692 Ry :2S 002: 2S -11.709496817 Ry :2PP002: 2P* -8.114865662 Ry :2P 002: 2P -8.047550529 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507769680 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.371 0.000 0.000 -789.371 :1S 004: 1S -2844.631895749 Ry :2S 004: 2S -451.616095408 Ry :2PP004: 2P* -425.830395751 Ry :2P 004: 2P -395.465045732 Ry :3S 004: 3S -95.621016369 Ry :3PP004: 3P* -84.755052765 Ry :3P 004: 3P -78.836572528 Ry :3DD004: 3D* -59.814721349 Ry :3D 004: 3D -58.548564318 Ry :4S 004: 4S -18.327184146 Ry :4PP004: 4P* -14.330396223 Ry :4P 004: 4P -13.072660256 Ry :4DD004: 4D* -6.524322563 Ry :4D 004: 4D -6.306220280 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203100 0.000000 14883.117588 14889.320689 :RTO002: 2 12.229461 0.000000 2355.949768 2368.179229 :RTO003: 3 15.205104 0.000000 304.046993 319.252097 :RTO004: 4 321.398689 0.000000 350518.774841 350840.173530 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7190717 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667664 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059421 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189273 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435499 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297455 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667684 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059162 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189206 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435221 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000292 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000609 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001124 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001832 :DIS : CHARGE DISTANCE ( 0.0001832 for atom 4 spin 1) 0.0000964 :BIG check (qbig,qrms,qtot) 0.611D-04 0.797D-04 0.964D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73558 DISTAN 0.0001125 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0000681 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 351 :INFO : Reduction 0.4398 Expected 0.2862 Next 0.9720 All 0.2646 :INFO : Bounds 0.179D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.759 RED 0.440 PRED 0.286 NEXT 0.972 :INFO : DMIXM and Projections 0.103D+00 0.972D+00 :DIRP : |BROYD|= 0.306D-03 |PRATT|= 0.163D-03 ANGLE= 24.3 DEGREES :DIRB : |BROYD|= 0.471D-03 |PRATT|= 0.336D-03 ANGLE= 32.3 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297874 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667607 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059150 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189168 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435139 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556818 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.136 0.000 0.000 49.136 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.209 0.000 0.000 127.209 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.136 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.209 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.136000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.209000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE747:747. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51503E+00 :EFG001: EFG = 1.59389 *10**21 V / m**2 V20 TOT/SRF= 1.38035 -0.07440 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79695 0.00000 0.00000 -0.79695 0.00000 0.00000 0.00000 -0.79695 0.00000 0.00000 -0.79695 0.00000 0.00000 0.00000 1.59389 0.00000 0.00000 1.59389 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.46923 *10**21 V / m**2 V20 TOT/SRF= -0.40636 -0.05038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23461 0.00000 0.00000 0.23461 0.00000 0.00000 0.00000 0.23461 0.00000 0.00000 0.23461 0.00000 0.00000 0.00000 -0.46923 0.00000 0.00000 -0.46923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66622E+00 :EFG003: EFG = 1.22200 *10**21 V / m**2 V20 TOT/SRF= 1.05829 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61100 0.00000 0.00000 -0.61100 0.00000 0.00000 0.00000 -0.61100 0.00000 0.00000 -0.61100 0.00000 0.00000 0.00000 1.22200 0.00000 0.00000 1.22200 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10419E+00 :EFG004: EFG = 1.12803 *10**21 V / m**2 V20 TOT/SRF= 0.97690 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56402 0.00000 0.00000 -0.56402 0.00000 0.00000 0.00000 -0.56402 0.00000 0.00000 -0.56402 0.00000 0.00000 0.00000 1.12803 0.00000 0.00000 1.12803 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.861 0.000 0.000 450.861 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.344 0.000 0.000 917.344 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696399E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696399E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2811808E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2811808E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747832E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747832E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125001E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125001E-02 :DEN : DENSITY INTEGRALS = -15949.690161 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39662 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22511 -0.84267 v5,v5c,v5x -1.21110 -0.39662 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35858 1.00376 -0.64517 v5,v5c,v5x 0.35858 1.00376 -0.64517 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184841 -3.3184841 -3.3133781 -3.3133781 -3.3046820 :EIG00006: -3.3035344 -1.6915087 -1.6740696 -0.7678820 -0.6602577 :EIG00011: -0.5031885 -0.5031885 -0.4784938 -0.4681654 -0.4681654 :EIG00016: -0.3797933 -0.2203177 -0.1125353 0.2689992 0.3085834 :EIG00021: 0.3146807 0.3306356 0.3306356 0.3435635 0.3435635 :EIG00026: 0.3573256 0.4009560 0.4064500 0.4064500 0.4522000 :EIG00031: 0.4522000 0.5172349 0.5504488 0.5810716 0.5852042 :EIG00036: 0.5852042 0.6052327 0.7367983 0.7877164 0.8007495 :EIG00041: 0.8007495 0.8124425 0.8751361 0.8801295 0.8893094 :EIG00046: 0.8893094 0.8988178 0.8988178 0.9006372 0.9022880 :EIG00051: 0.9106489 0.9106489 0.9147511 0.9194476 0.9240131 :EIG00056: 0.9240131 0.9550590 0.9734576 1.0000905 1.0323723 :EIG00061: 1.0557561 1.0892107 1.1239742 1.1239742 1.1248107 :EIG00066: 1.1299690 1.1299690 1.2249323 1.2981379 1.2981379 :EIG00071: 1.3101914 1.3895718 1.4508803 1.4508803 1.4802498 :EIG00076: 1.5034226 1.5183157 1.5730823 1.6779515 1.6779515 :EIG00081: 1.7019325 1.7509642 1.7509642 1.9063576 1.9477116 :EIG00086: 1.9477116 1.9626476 1.9909938 1.9909938 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383788 0.448754 2.00000000 :BAN00029: 29 0.400980 0.452707 2.00000000 :BAN00030: 30 0.424955 0.462951 2.00000000 :BAN00031: 31 0.452200 0.478070 2.00000000 :BAN00032: 32 0.464642 0.523151 2.00000000 :BAN00033: 33 0.491695 0.550449 2.00000000 :BAN00034: 34 0.493151 0.585642 1.99850340 :BAN00035: 35 0.521331 0.585642 1.99713964 :BAN00036: 36 0.530591 0.599450 1.77800011 :BAN00037: 37 0.550766 0.708144 0.12090319 :BAN00038: 38 0.552259 0.738378 0.10545365 :BAN00039: 39 0.627838 0.788809 0.00000000 :BAN00040: 40 0.628262 0.800750 0.00000000 :BAN00041: 41 0.791742 0.876859 0.00000000 :BAN00042: 42 0.812442 0.878053 0.00000000 :BAN00043: 43 0.856666 0.884057 0.00000000 Energy to separate low and high energystates: 0.16501 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08386 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65476 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868246 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3767 6.1095 0.0246 2.0967 4.2801 0.0000 1.2498 1.2964 1.0881 2.4752 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3174 0.4108 6.0191 0.5063 0.0196 0.4430 :VZZ001: EFG INSIDE SPHERE 1 = 1.685898 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906436 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6877 0.0984 0.0102 0.5634 1.1243 0.0000 0.0165 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1472 0.0178 -0.3345 0.0014 -1.4305 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4138 1.6699 0.4124 0.0970 0.5000 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.363094 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418931 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3701 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.301008 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446371 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3485 0.3605 0.3465 0.1566 0.3755 :VZZ004: EFG INSIDE SPHERE 4 = 1.126411 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.382399175 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1394302462 = 26.1079050102 sum_i Sigma_oo(i)*n(i)/2= 81.5057300003 *n/2= 81.5040934811 :EORB -0.641593717884 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212386984 Ry :2S 001: 2S -59.139987380 Ry :2PP001: 2P* -50.841930446 Ry :2P 001: 2P -49.924529529 Ry :3S 001: 3S -5.805430430 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.658 0.000 0.000 -401.658 :1S 002: 1S -152.080294884 Ry :2S 002: 2S -11.709512541 Ry :2PP002: 2P* -8.114881690 Ry :2P 002: 2P -8.047566541 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507762520 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.061 0.000 0.000 -790.061 :1S 004: 1S -2844.631893024 Ry :2S 004: 2S -451.616092210 Ry :2PP004: 2P* -425.830392607 Ry :2P 004: 2P -395.465042566 Ry :3S 004: 3S -95.621012654 Ry :3PP004: 3P* -84.755049089 Ry :3P 004: 3P -78.836568792 Ry :3DD004: 3D* -59.814717717 Ry :3D 004: 3D -58.548560670 Ry :4S 004: 4S -18.327177849 Ry :4PP004: 4P* -14.330389784 Ry :4P 004: 4P -13.072653630 Ry :4DD004: 4D* -6.524315487 Ry :4D 004: 4D -6.306213135 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198594 0.000000 14883.117475 14889.316069 :RTO002: 2 12.228595 0.000000 2355.949837 2368.178432 :RTO003: 3 15.205081 0.000000 304.046998 319.252080 :RTO004: 4 321.399378 0.000000 350518.774942 350840.174320 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7199970 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667196 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055055 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189313 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435667 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297874 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667607 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059150 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189168 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435139 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004960 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003598 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000937 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001498 :DIS : CHARGE DISTANCE ( 0.0004960 for atom 1 spin 1) 0.0002748 :BIG check (qbig,qrms,qtot) 0.165D-03 0.225D-03 0.275D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73587 DISTAN 0.0002727 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001614 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 352 :INFO : Reduction 2.3968 Expected 0.9720 Next 0.3599 All 2.3814 :INFO : Bounds 0.514D-01 0.200D+00 0.278D+00 0.514D-01 :DIRM : MEMORY 8/8 RESCALE 3.523 RED 2.397 PRED 0.972 NEXT 0.360 :INFO : DMIXM and Projections 0.514D-01 0.360D+00 :DIRP : |BROYD|= 0.956D-04 |PRATT|= 0.186D-03 ANGLE= 58.0 DEGREES :DIRB : |BROYD|= 0.341D-03 |PRATT|= 0.394D-03 ANGLE= 53.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7298129 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667600 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059033 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189171 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435132 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551370 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.203 0.000 0.000 49.203 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.283 0.000 0.000 127.283 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.203 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.283 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.203000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.283000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE748:748. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51504E+00 :EFG001: EFG = 1.59229 *10**21 V / m**2 V20 TOT/SRF= 1.37897 -0.07439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79615 0.00000 0.00000 -0.79615 0.00000 0.00000 0.00000 -0.79615 0.00000 0.00000 -0.79615 0.00000 0.00000 0.00000 1.59229 0.00000 0.00000 1.59229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.46931 *10**21 V / m**2 V20 TOT/SRF= -0.40643 -0.05037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23465 0.00000 0.00000 0.23465 0.00000 0.00000 0.00000 0.23465 0.00000 0.00000 0.23465 0.00000 0.00000 0.00000 -0.46931 0.00000 0.00000 -0.46931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66621E+00 :EFG003: EFG = 1.22183 *10**21 V / m**2 V20 TOT/SRF= 1.05813 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61091 0.00000 0.00000 -0.61091 0.00000 0.00000 0.00000 -0.61091 0.00000 0.00000 -0.61091 0.00000 0.00000 0.00000 1.22183 0.00000 0.00000 1.22183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.12757 *10**21 V / m**2 V20 TOT/SRF= 0.97650 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56378 0.00000 0.00000 -0.56378 0.00000 0.00000 0.00000 -0.56378 0.00000 0.00000 -0.56378 0.00000 0.00000 0.00000 1.12757 0.00000 0.00000 1.12757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.653 0.000 0.000 450.653 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.309 0.000 0.000 917.309 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696174E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696174E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2811880E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2811880E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747784E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747784E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124980E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124980E-02 :DEN : DENSITY INTEGRALS = -15949.689972 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39661 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22511 -0.84267 v5,v5c,v5x -1.21109 -0.39661 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35858 1.00376 -0.64517 v5,v5c,v5x 0.35858 1.00376 -0.64517 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184831 -3.3184831 -3.3133771 -3.3133771 -3.3046767 :EIG00006: -3.3035290 -1.6915115 -1.6740723 -0.7678854 -0.6602614 :EIG00011: -0.5031917 -0.5031917 -0.4784958 -0.4681685 -0.4681685 :EIG00016: -0.3797947 -0.2203117 -0.1125320 0.2689987 0.3085853 :EIG00021: 0.3146769 0.3306329 0.3306329 0.3435686 0.3435686 :EIG00026: 0.3573266 0.4009610 0.4064552 0.4064552 0.4521968 :EIG00031: 0.4521968 0.5172396 0.5504516 0.5810730 0.5852097 :EIG00036: 0.5852097 0.6052346 0.7367972 0.7877160 0.8007509 :EIG00041: 0.8007509 0.8124409 0.8751397 0.8801271 0.8893069 :EIG00046: 0.8893069 0.8988158 0.8988158 0.9006347 0.9022859 :EIG00051: 0.9106470 0.9106470 0.9147536 0.9194449 0.9240108 :EIG00056: 0.9240108 0.9550553 0.9734576 1.0000877 1.0323721 :EIG00061: 1.0557528 1.0892128 1.1239748 1.1239748 1.1248078 :EIG00066: 1.1299699 1.1299699 1.2249322 1.2981371 1.2981371 :EIG00071: 1.3101913 1.3895729 1.4508809 1.4508809 1.4802533 :EIG00076: 1.5034268 1.5183159 1.5730804 1.6779542 1.6779542 :EIG00081: 1.7019386 1.7509624 1.7509624 1.9063579 1.9477108 :EIG00086: 1.9477108 1.9626501 1.9909963 1.9909963 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383787 0.448760 2.00000000 :BAN00029: 29 0.400985 0.452706 2.00000000 :BAN00030: 30 0.424953 0.462956 2.00000000 :BAN00031: 31 0.452197 0.478075 2.00000000 :BAN00032: 32 0.464646 0.523156 2.00000000 :BAN00033: 33 0.491696 0.550452 2.00000000 :BAN00034: 34 0.493155 0.585648 1.99849806 :BAN00035: 35 0.521335 0.585648 1.99712655 :BAN00036: 36 0.530594 0.599451 1.77802002 :BAN00037: 37 0.550768 0.708145 0.12090130 :BAN00038: 38 0.552262 0.738377 0.10545408 :BAN00039: 39 0.627841 0.788809 0.00000000 :BAN00040: 40 0.628265 0.800751 0.00000000 :BAN00041: 41 0.791743 0.876857 0.00000000 :BAN00042: 42 0.812441 0.878050 0.00000000 :BAN00043: 43 0.856664 0.884055 0.00000000 Energy to separate low and high energystates: 0.16501 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08387 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65476 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868223 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3767 6.1095 0.0246 2.0967 4.2801 0.0000 1.2498 1.2964 1.0881 2.4751 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3174 0.4108 6.0191 0.5063 0.0196 0.4431 :VZZ001: EFG INSIDE SPHERE 1 = 1.687354 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906445 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6877 0.0984 0.0102 0.5634 1.1243 0.0000 0.0165 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3345 0.0014 -1.4305 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4138 1.6699 0.4124 0.0970 0.5000 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.363295 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418934 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3701 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.301031 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446375 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3485 0.3605 0.3465 0.1566 0.3755 :VZZ004: EFG INSIDE SPHERE 4 = 1.126008 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.382345622 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1394302462 = 26.1079050102 sum_i Sigma_oo(i)*n(i)/2= 81.5057300003 *n/2= 81.5040934811 :EORB -0.641593717884 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212393651 Ry :2S 001: 2S -59.139993832 Ry :2PP001: 2P* -50.841937042 Ry :2P 001: 2P -49.924536109 Ry :3S 001: 3S -5.805428672 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.500 0.000 0.000 -401.500 :1S 002: 1S -152.080298102 Ry :2S 002: 2S -11.709514819 Ry :2PP002: 2P* -8.114884045 Ry :2P 002: 2P -8.047568891 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507766527 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.038 0.000 0.000 -790.038 :1S 004: 1S -2844.631891618 Ry :2S 004: 2S -451.616091428 Ry :2PP004: 2P* -425.830391701 Ry :2P 004: 2P -395.465041705 Ry :3S 004: 3S -95.621012914 Ry :3PP004: 3P* -84.755049295 Ry :3P 004: 3P -78.836569056 Ry :3DD004: 3D* -59.814717836 Ry :3D 004: 3D -58.548560808 Ry :4S 004: 4S -18.327179375 Ry :4PP004: 4P* -14.330391344 Ry :4P 004: 4P -13.072655247 Ry :4DD004: 4D* -6.524317208 Ry :4D 004: 4D -6.306214873 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198534 0.000000 14883.117661 14889.316195 :RTO002: 2 12.228616 0.000000 2355.949828 2368.178444 :RTO003: 3 15.205082 0.000000 304.047000 319.252082 :RTO004: 4 321.399373 0.000000 350518.774816 350840.174189 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7200103 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666972 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055142 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189344 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435705 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7298129 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667600 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059033 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189171 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435132 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004630 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003411 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000935 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001556 :DIS : CHARGE DISTANCE ( 0.0004630 for atom 1 spin 1) 0.0002633 :BIG check (qbig,qrms,qtot) 0.154D-03 0.213D-03 0.263D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73590 DISTAN 0.0002657 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001534 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.332D+01 :INFO : Number of Memory Steps 8 Skipping 353 :INFO : Reduction 0.9623 Expected 0.3599 Next 0.3657 All 0.9550 :INFO : Bounds 0.539D-01 0.200D+00 0.273D+00 0.539D-01 :DIRM : MEMORY 8/8 RESCALE 3.315 RED 0.962 PRED 0.360 NEXT 0.366 :INFO : DMIXM and Projections 0.539D-01 0.366D+00 :DIRP : |BROYD|= 0.188D-03 |PRATT|= 0.178D-03 ANGLE= 122.0 DEGREES :DIRB : |BROYD|= 0.511D-03 |PRATT|= 0.389D-03 ANGLE= 129.6 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297445 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667751 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059239 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189151 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435137 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551365 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.153 0.000 0.000 49.153 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.271 0.000 0.000 127.271 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.153 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.271 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.153000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.271000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE749:749. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51502E+00 :EFG001: EFG = 1.59573 *10**21 V / m**2 V20 TOT/SRF= 1.38194 -0.07442 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79786 0.00000 0.00000 -0.79786 0.00000 0.00000 0.00000 -0.79786 0.00000 0.00000 -0.79786 0.00000 0.00000 0.00000 1.59573 0.00000 0.00000 1.59573 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.46825 *10**21 V / m**2 V20 TOT/SRF= -0.40551 -0.05039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23412 0.00000 0.00000 0.23412 0.00000 0.00000 0.00000 0.23412 0.00000 0.00000 0.23412 0.00000 0.00000 0.00000 -0.46825 0.00000 0.00000 -0.46825 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66622E+00 :EFG003: EFG = 1.22218 *10**21 V / m**2 V20 TOT/SRF= 1.05844 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61109 0.00000 0.00000 -0.61109 0.00000 0.00000 0.00000 -0.61109 0.00000 0.00000 -0.61109 0.00000 0.00000 0.00000 1.22218 0.00000 0.00000 1.22218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10419E+00 :EFG004: EFG = 1.12867 *10**21 V / m**2 V20 TOT/SRF= 0.97746 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56434 0.00000 0.00000 -0.56434 0.00000 0.00000 0.00000 -0.56434 0.00000 0.00000 -0.56434 0.00000 0.00000 0.00000 1.12867 0.00000 0.00000 1.12867 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 451.015 0.000 0.000 451.015 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.525 0.000 0.000 917.525 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696843E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696843E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812151E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812151E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747932E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747932E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125045E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125045E-02 :DEN : DENSITY INTEGRALS = -15949.690251 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39663 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22511 -0.84267 v5,v5c,v5x -1.21111 -0.39663 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35858 1.00375 -0.64517 v5,v5c,v5x 0.35858 1.00375 -0.64517 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184800 -3.3184800 -3.3133739 -3.3133739 -3.3046779 :EIG00006: -3.3035303 -1.6915076 -1.6740685 -0.7678813 -0.6602576 :EIG00011: -0.5031871 -0.5031871 -0.4784930 -0.4681639 -0.4681639 :EIG00016: -0.3797933 -0.2203209 -0.1125367 0.2689995 0.3085838 :EIG00021: 0.3146814 0.3306360 0.3306360 0.3435633 0.3435633 :EIG00026: 0.3573252 0.4009557 0.4064484 0.4064484 0.4522003 :EIG00031: 0.4522003 0.5172372 0.5504510 0.5810745 0.5852049 :EIG00036: 0.5852049 0.6052350 0.7367991 0.7877179 0.8007512 :EIG00041: 0.8007512 0.8124435 0.8751365 0.8801298 0.8893098 :EIG00046: 0.8893098 0.8988181 0.8988181 0.9006377 0.9022887 :EIG00051: 0.9106491 0.9106491 0.9147500 0.9194483 0.9240133 :EIG00056: 0.9240133 0.9550611 0.9734572 1.0000919 1.0323723 :EIG00061: 1.0557577 1.0892099 1.1239736 1.1239736 1.1248123 :EIG00066: 1.1299680 1.1299680 1.2249330 1.2981382 1.2981382 :EIG00071: 1.3101915 1.3895714 1.4508800 1.4508800 1.4802485 :EIG00076: 1.5034204 1.5183160 1.5730837 1.6779505 1.6779505 :EIG00081: 1.7019296 1.7509652 1.7509652 1.9063584 1.9477123 :EIG00086: 1.9477123 1.9626467 1.9909928 1.9909928 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383788 0.448753 2.00000000 :BAN00029: 29 0.400979 0.452707 2.00000000 :BAN00030: 30 0.424955 0.462953 2.00000000 :BAN00031: 31 0.452200 0.478071 2.00000000 :BAN00032: 32 0.464643 0.523154 2.00000000 :BAN00033: 33 0.491697 0.550451 2.00000000 :BAN00034: 34 0.493152 0.585643 1.99850598 :BAN00035: 35 0.521333 0.585643 1.99714603 :BAN00036: 36 0.530593 0.599453 1.77798102 :BAN00037: 37 0.550767 0.708146 0.12090830 :BAN00038: 38 0.552260 0.738378 0.10545866 :BAN00039: 39 0.627840 0.788810 0.00000000 :BAN00040: 40 0.628264 0.800751 0.00000000 :BAN00041: 41 0.791744 0.876859 0.00000000 :BAN00042: 42 0.812444 0.878053 0.00000000 :BAN00043: 43 0.856667 0.884058 0.00000000 Energy to separate low and high energystates: 0.16500 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08387 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65476 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868227 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3768 6.1095 0.0246 2.0967 4.2801 0.0000 1.2498 1.2964 1.0881 2.4751 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3174 0.4108 6.0190 0.5063 0.0196 0.4430 :VZZ001: EFG INSIDE SPHERE 1 = 1.685896 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906440 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6877 0.0984 0.0102 0.5634 1.1243 0.0000 0.0165 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1472 0.0178 -0.3344 0.0014 -1.4305 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4138 1.6699 0.4124 0.0970 0.5000 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.363012 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418936 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3701 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.300987 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446371 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3485 0.3605 0.3465 0.1566 0.3755 :VZZ004: EFG INSIDE SPHERE 4 = 1.126787 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.382327407 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1394302462 = 26.1079050102 sum_i Sigma_oo(i)*n(i)/2= 81.5057300003 *n/2= 81.5040934811 :EORB -0.641593717884 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212378531 Ry :2S 001: 2S -59.139978454 Ry :2PP001: 2P* -50.841921556 Ry :2P 001: 2P -49.924520638 Ry :3S 001: 3S -5.805425755 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.789 0.000 0.000 -401.789 :1S 002: 1S -152.080294315 Ry :2S 002: 2S -11.709512027 Ry :2PP002: 2P* -8.114881170 Ry :2P 002: 2P -8.047566021 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507765355 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.211 0.000 0.000 -790.211 :1S 004: 1S -2844.631896989 Ry :2S 004: 2S -451.616095451 Ry :2PP004: 2P* -425.830395974 Ry :2P 004: 2P -395.465045887 Ry :3S 004: 3S -95.621014871 Ry :3PP004: 3P* -84.755051363 Ry :3P 004: 3P -78.836571004 Ry :3DD004: 3D* -59.814720075 Ry :3D 004: 3D -58.548563007 Ry :4S 004: 4S -18.327178549 Ry :4PP004: 4P* -14.330390448 Ry :4P 004: 4P -13.072654234 Ry :4DD004: 4D* -6.524315964 Ry :4D 004: 4D -6.306213590 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198625 0.000000 14883.117342 14889.315967 :RTO002: 2 12.228584 0.000000 2355.949879 2368.178463 :RTO003: 3 15.205094 0.000000 304.046999 319.252094 :RTO004: 4 321.399427 0.000000 350518.775040 350840.174467 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7200179 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667003 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055094 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189364 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435665 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297445 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667751 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059239 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189151 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435137 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005312 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003653 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000860 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001374 :DIS : CHARGE DISTANCE ( 0.0005312 for atom 1 spin 1) 0.0002800 :BIG check (qbig,qrms,qtot) 0.177D-03 0.235D-03 0.280D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73599 DISTAN 0.0002791 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001697 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.315D+01 :INFO : Number of Memory Steps 8 Skipping 354 :INFO : Reduction 1.0787 Expected 0.3657 Next 0.3354 All 1.0959 :INFO : Bounds 0.491D-01 0.200D+00 0.298D+00 0.491D-01 :DIRM : MEMORY 8/8 RESCALE 3.153 RED 1.079 PRED 0.366 NEXT 0.335 :INFO : DMIXM and Projections 0.491D-01 0.335D+00 :DIRP : |BROYD|= 0.534D-04 |PRATT|= 0.162D-03 ANGLE= 76.4 DEGREES :DIRB : |BROYD|= 0.758D-04 |PRATT|= 0.386D-03 ANGLE= 61.4 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297449 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667744 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059219 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189161 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435151 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551365 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.226 0.000 0.000 49.226 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.314 0.000 0.000 127.314 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.226 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.314 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.226000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.314000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE750:750. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51502E+00 :EFG001: EFG = 1.59543 *10**21 V / m**2 V20 TOT/SRF= 1.38168 -0.07442 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79771 0.00000 0.00000 -0.79771 0.00000 0.00000 0.00000 -0.79771 0.00000 0.00000 -0.79771 0.00000 0.00000 0.00000 1.59543 0.00000 0.00000 1.59543 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.46847 *10**21 V / m**2 V20 TOT/SRF= -0.40570 -0.05039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23423 0.00000 0.00000 0.23423 0.00000 0.00000 0.00000 0.23423 0.00000 0.00000 0.23423 0.00000 0.00000 0.00000 -0.46847 0.00000 0.00000 -0.46847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66622E+00 :EFG003: EFG = 1.22229 *10**21 V / m**2 V20 TOT/SRF= 1.05853 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61114 0.00000 0.00000 -0.61114 0.00000 0.00000 0.00000 -0.61114 0.00000 0.00000 -0.61114 0.00000 0.00000 0.00000 1.22229 0.00000 0.00000 1.22229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10419E+00 :EFG004: EFG = 1.12840 *10**21 V / m**2 V20 TOT/SRF= 0.97722 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56420 0.00000 0.00000 -0.56420 0.00000 0.00000 0.00000 -0.56420 0.00000 0.00000 -0.56420 0.00000 0.00000 0.00000 1.12840 0.00000 0.00000 1.12840 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.980 0.000 0.000 450.980 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.455 0.000 0.000 917.455 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696665E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696665E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812063E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812063E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747920E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747920E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125043E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125043E-02 :DEN : DENSITY INTEGRALS = -15949.690097 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39663 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22511 -0.84267 v5,v5c,v5x -1.21110 -0.39663 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35858 1.00375 -0.64517 v5,v5c,v5x 0.35858 1.00375 -0.64517 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184806 -3.3184806 -3.3133745 -3.3133745 -3.3046781 :EIG00006: -3.3035304 -1.6915085 -1.6740693 -0.7678822 -0.6602584 :EIG00011: -0.5031880 -0.5031880 -0.4784938 -0.4681648 -0.4681648 :EIG00016: -0.3797940 -0.2203209 -0.1125371 0.2689988 0.3085834 :EIG00021: 0.3146804 0.3306353 0.3306353 0.3435632 0.3435632 :EIG00026: 0.3573247 0.4009556 0.4064483 0.4064483 0.4521996 :EIG00031: 0.4521996 0.5172370 0.5504506 0.5810740 0.5852048 :EIG00036: 0.5852048 0.6052346 0.7367984 0.7877173 0.8007507 :EIG00041: 0.8007507 0.8124428 0.8751360 0.8801290 0.8893091 :EIG00046: 0.8893091 0.8988174 0.8988174 0.9006370 0.9022879 :EIG00051: 0.9106484 0.9106484 0.9147496 0.9194474 0.9240126 :EIG00056: 0.9240126 0.9550601 0.9734567 1.0000909 1.0323717 :EIG00061: 1.0557567 1.0892096 1.1239731 1.1239731 1.1248114 :EIG00066: 1.1299675 1.1299675 1.2249322 1.2981376 1.2981376 :EIG00071: 1.3101909 1.3895708 1.4508794 1.4508794 1.4802483 :EIG00076: 1.5034203 1.5183153 1.5730827 1.6779501 1.6779501 :EIG00081: 1.7019295 1.7509643 1.7509643 1.9063577 1.9477115 :EIG00086: 1.9477115 1.9626462 1.9909924 1.9909924 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383787 0.448753 2.00000000 :BAN00029: 29 0.400979 0.452706 2.00000000 :BAN00030: 30 0.424954 0.462952 2.00000000 :BAN00031: 31 0.452200 0.478071 2.00000000 :BAN00032: 32 0.464643 0.523153 2.00000000 :BAN00033: 33 0.491696 0.550451 2.00000000 :BAN00034: 34 0.493152 0.585643 1.99850533 :BAN00035: 35 0.521332 0.585643 1.99714443 :BAN00036: 36 0.530593 0.599452 1.77798360 :BAN00037: 37 0.550767 0.708146 0.12090802 :BAN00038: 38 0.552260 0.738378 0.10545862 :BAN00039: 39 0.627839 0.788810 0.00000000 :BAN00040: 40 0.628263 0.800751 0.00000000 :BAN00041: 41 0.791744 0.876858 0.00000000 :BAN00042: 42 0.812443 0.878052 0.00000000 :BAN00043: 43 0.856666 0.884057 0.00000000 Energy to separate low and high energystates: 0.16500 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08387 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65476 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868224 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3768 6.1095 0.0246 2.0967 4.2801 0.0000 1.2498 1.2964 1.0881 2.4751 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3174 0.4108 6.0190 0.5063 0.0196 0.4430 :VZZ001: EFG INSIDE SPHERE 1 = 1.686048 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906442 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6877 0.0984 0.0102 0.5634 1.1243 0.0000 0.0165 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1472 0.0178 -0.3344 0.0014 -1.4305 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4138 1.6699 0.4124 0.0970 0.5000 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.363032 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418936 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3701 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.300976 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446371 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3485 0.3605 0.3465 0.1566 0.3755 :VZZ004: EFG INSIDE SPHERE 4 = 1.126711 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.382365195 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1394302462 = 26.1079050102 sum_i Sigma_oo(i)*n(i)/2= 81.5057300003 *n/2= 81.5040934811 :EORB -0.641593717884 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212379449 Ry :2S 001: 2S -59.139979497 Ry :2PP001: 2P* -50.841922581 Ry :2P 001: 2P -49.924521664 Ry :3S 001: 3S -5.805426274 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.756 0.000 0.000 -401.756 :1S 002: 1S -152.080296040 Ry :2S 002: 2S -11.709513287 Ry :2PP002: 2P* -8.114882469 Ry :2P 002: 2P -8.047567318 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507765172 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.147 0.000 0.000 -790.147 :1S 004: 1S -2844.631898002 Ry :2S 004: 2S -451.616096377 Ry :2PP004: 2P* -425.830396922 Ry :2P 004: 2P -395.465046827 Ry :3S 004: 3S -95.621015579 Ry :3PP004: 3P* -84.755052080 Ry :3P 004: 3P -78.836571711 Ry :3DD004: 3D* -59.814720812 Ry :3D 004: 3D -58.548563740 Ry :4S 004: 4S -18.327179143 Ry :4PP004: 4P* -14.330391042 Ry :4P 004: 4P -13.072654826 Ry :4DD004: 4D* -6.524316565 Ry :4D 004: 4D -6.306214191 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198617 0.000000 14883.117360 14889.315977 :RTO002: 2 12.228588 0.000000 2355.949874 2368.178462 :RTO003: 3 15.205091 0.000000 304.046999 319.252089 :RTO004: 4 321.399413 0.000000 350518.775060 350840.174472 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7200203 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666979 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055107 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189356 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435672 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297449 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667744 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059219 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189161 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435151 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005273 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003622 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000877 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001386 :DIS : CHARGE DISTANCE ( 0.0005273 for atom 1 spin 1) 0.0002790 :BIG check (qbig,qrms,qtot) 0.176D-03 0.233D-03 0.279D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73593 DISTAN 0.0002778 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001685 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.301D+01 :INFO : Number of Memory Steps 8 Skipping 355 :INFO : Reduction 0.9940 Expected 0.3354 Next 0.2418 All 0.9931 :INFO : Bounds 0.495D-01 0.200D+00 0.414D+00 0.495D-01 :DIRM : MEMORY 8/8 RESCALE 3.012 RED 0.994 PRED 0.335 NEXT 0.242 :INFO : DMIXM and Projections 0.495D-01 0.242D+00 :DIRP : |BROYD|= 0.881D-03 |PRATT|= 0.155D-03 ANGLE= 105.3 DEGREES :DIRB : |BROYD|= 0.156D-02 |PRATT|= 0.383D-03 ANGLE= 117.6 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7296719 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668139 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059549 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189014 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434939 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551365 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.224 0.000 0.000 49.224 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.308 0.000 0.000 127.308 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.224 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.308 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.224000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.308000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE751:751. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51498E+00 :EFG001: EFG = 1.60155 *10**21 V / m**2 V20 TOT/SRF= 1.38698 -0.07449 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80078 0.00000 0.00000 -0.80078 0.00000 0.00000 0.00000 -0.80078 0.00000 0.00000 -0.80078 0.00000 0.00000 0.00000 1.60155 0.00000 0.00000 1.60155 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.46401 *10**21 V / m**2 V20 TOT/SRF= -0.40185 -0.05040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23201 0.00000 0.00000 0.23201 0.00000 0.00000 0.00000 0.23201 0.00000 0.00000 0.23201 0.00000 0.00000 0.00000 -0.46401 0.00000 0.00000 -0.46401 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66625E+00 :EFG003: EFG = 1.22137 *10**21 V / m**2 V20 TOT/SRF= 1.05774 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61068 0.00000 0.00000 -0.61068 0.00000 0.00000 0.00000 -0.61068 0.00000 0.00000 -0.61068 0.00000 0.00000 0.00000 1.22137 0.00000 0.00000 1.22137 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.13089 *10**21 V / m**2 V20 TOT/SRF= 0.97938 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56545 0.00000 0.00000 -0.56545 0.00000 0.00000 0.00000 -0.56545 0.00000 0.00000 -0.56545 0.00000 0.00000 0.00000 1.13089 0.00000 0.00000 1.13089 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 451.798 0.000 0.000 451.798 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.896 0.000 0.000 918.896 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4699958E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4699958E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813453E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813453E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748209E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748209E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125199E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125199E-02 :DEN : DENSITY INTEGRALS = -15949.690878 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22512 -0.39668 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61755 0.22512 -0.84267 v5,v5c,v5x -1.21117 -0.39668 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00376 -0.64517 v5,v5c,v5x 0.35859 1.00376 -0.64517 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184788 -3.3184788 -3.3133725 -3.3133725 -3.3046780 :EIG00006: -3.3035303 -1.6914917 -1.6740527 -0.7678628 -0.6602399 :EIG00011: -0.5031688 -0.5031688 -0.4784781 -0.4681460 -0.4681460 :EIG00016: -0.3797823 -0.2203352 -0.1125439 0.2690081 0.3085839 :EIG00021: 0.3147019 0.3306515 0.3306515 0.3435559 0.3435559 :EIG00026: 0.3573283 0.4009434 0.4064384 0.4064384 0.4522159 :EIG00031: 0.4522159 0.5172364 0.5504467 0.5810809 0.5851969 :EIG00036: 0.5851969 0.6052308 0.7368086 0.7877280 0.8007531 :EIG00041: 0.8007531 0.8124555 0.8751317 0.8801416 0.8893205 :EIG00046: 0.8893205 0.8988281 0.8988281 0.9006482 0.9023002 :EIG00051: 0.9106585 0.9106585 0.9147506 0.9194609 0.9240226 :EIG00056: 0.9240226 0.9550822 0.9734616 1.0001089 1.0323792 :EIG00061: 1.0557772 1.0892116 1.1239767 1.1239767 1.1248286 :EIG00066: 1.1299716 1.1299716 1.2249438 1.2981457 1.2981457 :EIG00071: 1.3101998 1.3895757 1.4508844 1.4508844 1.4802410 :EIG00076: 1.5034122 1.5183206 1.5731002 1.6779500 1.6779500 :EIG00081: 1.7019193 1.7509788 1.7509788 1.9063682 1.9477222 :EIG00086: 1.9477222 1.9626500 1.9909938 1.9909938 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383797 0.448742 2.00000000 :BAN00029: 29 0.400967 0.452717 2.00000000 :BAN00030: 30 0.424967 0.462949 2.00000000 :BAN00031: 31 0.452216 0.478062 2.00000000 :BAN00032: 32 0.464638 0.523153 2.00000000 :BAN00033: 33 0.491701 0.550447 2.00000000 :BAN00034: 34 0.493146 0.585635 1.99852339 :BAN00035: 35 0.521327 0.585635 1.99718800 :BAN00036: 36 0.530593 0.599460 1.77790013 :BAN00037: 37 0.550766 0.708151 0.12092648 :BAN00038: 38 0.552259 0.738387 0.10547180 :BAN00039: 39 0.627835 0.788815 0.00000000 :BAN00040: 40 0.628259 0.800753 0.00000000 :BAN00041: 41 0.791748 0.876871 0.00000000 :BAN00042: 42 0.812456 0.878066 0.00000000 :BAN00043: 43 0.856677 0.884068 0.00000000 Energy to separate low and high energystates: 0.16499 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08387 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65476 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868269 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3768 6.1095 0.0246 2.0967 4.2801 0.0000 1.2498 1.2964 1.0881 2.4752 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3175 0.4108 6.0191 0.5063 0.0196 0.4431 :VZZ001: EFG INSIDE SPHERE 1 = 1.684720 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906438 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6877 0.0984 0.0102 0.5634 1.1243 0.0000 0.0165 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1472 0.0178 -0.3344 0.0014 -1.4305 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4138 1.6699 0.4124 0.0970 0.5000 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.362494 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418944 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0161 0.3701 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.301101 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446357 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3484 0.3605 0.3465 0.1566 0.3755 :VZZ004: EFG INSIDE SPHERE 4 = 1.128627 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.381965149 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1394302462 = 26.1079050102 sum_i Sigma_oo(i)*n(i)/2= 81.5057300003 *n/2= 81.5040934811 :EORB -0.641593717884 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212378253 Ry :2S 001: 2S -59.139969853 Ry :2PP001: 2P* -50.841914054 Ry :2P 001: 2P -49.924513043 Ry :3S 001: 3S -5.805423214 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.483 0.000 0.000 -402.483 :1S 002: 1S -152.080295370 Ry :2S 002: 2S -11.709512905 Ry :2PP002: 2P* -8.114882081 Ry :2P 002: 2P -8.047566927 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507766762 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.420 0.000 0.000 -791.420 :1S 004: 1S -2844.631898403 Ry :2S 004: 2S -451.616096005 Ry :2PP004: 2P* -425.830396565 Ry :2P 004: 2P -395.465046456 Ry :3S 004: 3S -95.621015291 Ry :3PP004: 3P* -84.755051823 Ry :3P 004: 3P -78.836571384 Ry :3DD004: 3D* -59.814720530 Ry :3D 004: 3D -58.548563446 Ry :4S 004: 4S -18.327174744 Ry :4PP004: 4P* -14.330386426 Ry :4P 004: 4P -13.072649925 Ry :4DD004: 4D* -6.524310883 Ry :4D 004: 4D -6.306208393 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198780 0.000000 14883.117101 14889.315881 :RTO002: 2 12.228568 0.000000 2355.950049 2368.178617 :RTO003: 3 15.205163 0.000000 304.047010 319.252172 :RTO004: 4 321.399864 0.000000 350518.775226 350840.175090 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7199503 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667425 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055071 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189442 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435526 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7296719 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668139 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059549 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189014 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434939 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006184 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004010 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000540 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000864 :DIS : CHARGE DISTANCE ( 0.0006184 for atom 1 spin 1) 0.0002899 :BIG check (qbig,qrms,qtot) 0.206D-03 0.263D-03 0.290D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73706 DISTAN 0.0003152 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001961 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.289D+01 :INFO : Number of Memory Steps 8 Skipping 356 :INFO : Reduction 1.1494 Expected 0.2418 Next 0.1600 All 1.1594 :INFO : Bounds 0.427D-01 0.200D+00 0.625D+00 0.427D-01 :DIRM : MEMORY 8/8 RESCALE 2.894 RED 1.149 PRED 0.242 NEXT 0.160 :INFO : DMIXM and Projections 0.427D-01 0.160D+00 :DIRP : |BROYD|= 0.458D-03 |PRATT|= 0.146D-03 ANGLE= 121.4 DEGREES :DIRB : |BROYD|= 0.101D-02 |PRATT|= 0.380D-03 ANGLE= 120.1 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7296105 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668406 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059744 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188964 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434833 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551379 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.315 0.000 0.000 49.315 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.476 0.000 0.000 127.476 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.315 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.476 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.315000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.476000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE752:752. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51497E+00 :EFG001: EFG = 1.60319 *10**21 V / m**2 V20 TOT/SRF= 1.38840 -0.07452 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80159 0.00000 0.00000 -0.80159 0.00000 0.00000 0.00000 -0.80159 0.00000 0.00000 -0.80159 0.00000 0.00000 0.00000 1.60319 0.00000 0.00000 1.60319 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.46251 *10**21 V / m**2 V20 TOT/SRF= -0.40055 -0.05042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23126 0.00000 0.00000 0.23126 0.00000 0.00000 0.00000 0.23126 0.00000 0.00000 0.23126 0.00000 0.00000 0.00000 -0.46251 0.00000 0.00000 -0.46251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66627E+00 :EFG003: EFG = 1.22082 *10**21 V / m**2 V20 TOT/SRF= 1.05726 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61041 0.00000 0.00000 -0.61041 0.00000 0.00000 0.00000 -0.61041 0.00000 0.00000 -0.61041 0.00000 0.00000 0.00000 1.22082 0.00000 0.00000 1.22082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.13148 *10**21 V / m**2 V20 TOT/SRF= 0.97989 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56574 0.00000 0.00000 -0.56574 0.00000 0.00000 0.00000 -0.56574 0.00000 0.00000 -0.56574 0.00000 0.00000 0.00000 1.13148 0.00000 0.00000 1.13148 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 452.057 0.000 0.000 452.057 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.230 0.000 0.000 919.230 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4702388E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4702388E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813506E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813506E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748241E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748241E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125224E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125224E-02 :DEN : DENSITY INTEGRALS = -15949.691172 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22513 -0.39670 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61755 0.22513 -0.84268 v5,v5c,v5x -1.21118 -0.39670 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00377 -0.64517 v5,v5c,v5x 0.35860 1.00377 -0.64517 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184704 -3.3184704 -3.3133641 -3.3133641 -3.3046749 :EIG00006: -3.3035272 -1.6914882 -1.6740494 -0.7678563 -0.6602333 :EIG00011: -0.5031644 -0.5031644 -0.4784737 -0.4681420 -0.4681420 :EIG00016: -0.3797783 -0.2203339 -0.1125404 0.2690144 0.3085887 :EIG00021: 0.3147091 0.3306574 0.3306574 0.3435583 0.3435583 :EIG00026: 0.3573334 0.4009482 0.4064403 0.4064403 0.4522219 :EIG00031: 0.4522219 0.5172406 0.5504540 0.5810868 0.5851993 :EIG00036: 0.5851993 0.6052383 0.7368139 0.7877315 0.8007573 :EIG00041: 0.8007573 0.8124585 0.8751371 0.8801433 0.8893212 :EIG00046: 0.8893212 0.8988292 0.8988292 0.9006487 0.9023032 :EIG00051: 0.9106593 0.9106593 0.9147528 0.9194635 0.9240228 :EIG00056: 0.9240228 0.9550879 0.9734623 1.0001149 1.0323815 :EIG00061: 1.0557826 1.0892139 1.1239801 1.1239801 1.1248359 :EIG00066: 1.1299740 1.1299740 1.2249513 1.2981496 1.2981496 :EIG00071: 1.3102031 1.3895801 1.4508886 1.4508886 1.4802429 :EIG00076: 1.5034125 1.5183264 1.5731074 1.6779522 1.6779522 :EIG00081: 1.7019215 1.7509852 1.7509852 1.9063738 1.9477282 :EIG00086: 1.9477282 1.9626540 1.9909960 1.9909960 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383803 0.448744 2.00000000 :BAN00029: 29 0.400972 0.452722 2.00000000 :BAN00030: 30 0.424973 0.462953 2.00000000 :BAN00031: 31 0.452222 0.478066 2.00000000 :BAN00032: 32 0.464642 0.523157 2.00000000 :BAN00033: 33 0.491706 0.550454 2.00000000 :BAN00034: 34 0.493151 0.585637 1.99852728 :BAN00035: 35 0.521332 0.585637 1.99719783 :BAN00036: 36 0.530598 0.599466 1.77787402 :BAN00037: 37 0.550772 0.708157 0.12092858 :BAN00038: 38 0.552264 0.738392 0.10547228 :BAN00039: 39 0.627841 0.788819 0.00000000 :BAN00040: 40 0.628265 0.800757 0.00000000 :BAN00041: 41 0.791752 0.876873 0.00000000 :BAN00042: 42 0.812458 0.878068 0.00000000 :BAN00043: 43 0.856679 0.884070 0.00000000 Energy to separate low and high energystates: 0.16499 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08388 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65477 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868262 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3768 6.1095 0.0246 2.0967 4.2801 0.0000 1.2498 1.2964 1.0881 2.4752 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3175 0.4108 6.0190 0.5063 0.0196 0.4431 :VZZ001: EFG INSIDE SPHERE 1 = 1.683135 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906433 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6877 0.0984 0.0102 0.5634 1.1243 0.0000 0.0165 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1472 0.0178 -0.3344 0.0014 -1.4305 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4138 1.6699 0.4124 0.0970 0.5000 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.362215 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418947 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3254 0.0161 0.3701 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.301184 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446361 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3484 0.3605 0.3465 0.1566 0.3755 :VZZ004: EFG INSIDE SPHERE 4 = 1.129051 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.381620291 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1394302462 = 26.1079050102 sum_i Sigma_oo(i)*n(i)/2= 81.5057300003 *n/2= 81.5040934811 :EORB -0.641593717884 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212390301 Ry :2S 001: 2S -59.139971789 Ry :2PP001: 2P* -50.841917424 Ry :2P 001: 2P -49.924516286 Ry :3S 001: 3S -5.805416196 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.745 0.000 0.000 -402.745 :1S 002: 1S -152.080284876 Ry :2S 002: 2S -11.709503365 Ry :2PP002: 2P* -8.114872481 Ry :2P 002: 2P -8.047557330 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507768738 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.703 0.000 0.000 -791.703 :1S 004: 1S -2844.631899375 Ry :2S 004: 2S -451.616097297 Ry :2PP004: 2P* -425.830397713 Ry :2P 004: 2P -395.465047649 Ry :3S 004: 3S -95.621017954 Ry :3PP004: 3P* -84.755054433 Ry :3P 004: 3P -78.836574030 Ry :3DD004: 3D* -59.814723012 Ry :3D 004: 3D -58.548565947 Ry :4S 004: 4S -18.327176724 Ry :4PP004: 4P* -14.330388324 Ry :4P 004: 4P -13.072651729 Ry :4DD004: 4D* -6.524312373 Ry :4D 004: 4D -6.306209839 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198813 0.000000 14883.117301 14889.316114 :RTO002: 2 12.228529 0.000000 2355.950082 2368.178611 :RTO003: 3 15.205190 0.000000 304.047016 319.252206 :RTO004: 4 321.400169 0.000000 350518.775282 350840.175452 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7199603 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667358 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055025 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189466 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435565 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7296105 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668406 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059744 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188964 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434833 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006475 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004251 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000462 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000743 :DIS : CHARGE DISTANCE ( 0.0006475 for atom 1 spin 1) 0.0002983 :BIG check (qbig,qrms,qtot) 0.216D-03 0.276D-03 0.298D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73775 DISTAN 0.0003415 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002121 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.279D+01 :INFO : Number of Memory Steps 8 Skipping 357 :INFO : Reduction 1.0826 Expected 0.1600 Next 0.1384 All 1.0821 :INFO : Bounds 0.394D-01 0.200D+00 0.722D+00 0.394D-01 :DIRM : MEMORY 8/8 RESCALE 2.787 RED 1.083 PRED 0.160 NEXT 0.138 :INFO : DMIXM and Projections 0.394D-01 0.138D+00 :DIRP : |BROYD|= 0.193D-03 |PRATT|= 0.141D-03 ANGLE= 131.4 DEGREES :DIRB : |BROYD|= 0.639D-03 |PRATT|= 0.378D-03 ANGLE= 111.6 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7295641 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668551 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059864 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188968 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434798 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551383 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.312 0.000 0.000 49.312 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.527 0.000 0.000 127.527 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.312 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.527 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.312000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.527000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE753:753. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51499E+00 :EFG001: EFG = 1.60280 *10**21 V / m**2 V20 TOT/SRF= 1.38806 -0.07451 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80140 0.00000 0.00000 -0.80140 0.00000 0.00000 0.00000 -0.80140 0.00000 0.00000 -0.80140 0.00000 0.00000 0.00000 1.60280 0.00000 0.00000 1.60280 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33864E+00 :EFG002: EFG = -0.46268 *10**21 V / m**2 V20 TOT/SRF= -0.40069 -0.05044 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23134 0.00000 0.00000 0.23134 0.00000 0.00000 0.00000 0.23134 0.00000 0.00000 0.23134 0.00000 0.00000 0.00000 -0.46268 0.00000 0.00000 -0.46268 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66626E+00 :EFG003: EFG = 1.22064 *10**21 V / m**2 V20 TOT/SRF= 1.05710 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61032 0.00000 0.00000 -0.61032 0.00000 0.00000 0.00000 -0.61032 0.00000 0.00000 -0.61032 0.00000 0.00000 0.00000 1.22064 0.00000 0.00000 1.22064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.13169 *10**21 V / m**2 V20 TOT/SRF= 0.98007 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56585 0.00000 0.00000 -0.56585 0.00000 0.00000 0.00000 -0.56585 0.00000 0.00000 -0.56585 0.00000 0.00000 0.00000 1.13169 0.00000 0.00000 1.13169 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 451.985 0.000 0.000 451.985 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.868 0.000 0.000 918.868 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4703967E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4703967E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813024E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813024E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748170E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748170E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125165E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125165E-02 :DEN : DENSITY INTEGRALS = -15949.691353 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22512 -0.39668 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22512 -0.84268 v5,v5c,v5x -1.21116 -0.39668 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00377 -0.64517 v5,v5c,v5x 0.35860 1.00377 -0.64517 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184581 -3.3184581 -3.3133518 -3.3133518 -3.3046693 :EIG00006: -3.3035216 -1.6914938 -1.6740551 -0.7678597 -0.6602361 :EIG00011: -0.5031703 -0.5031703 -0.4784776 -0.4681481 -0.4681481 :EIG00016: -0.3797801 -0.2203231 -0.1125299 0.2690176 0.3085962 :EIG00021: 0.3147055 0.3306553 0.3306553 0.3435669 0.3435669 :EIG00026: 0.3573382 0.4009629 0.4064496 0.4064496 0.4522197 :EIG00031: 0.4522197 0.5172478 0.5504680 0.5810923 0.5852082 :EIG00036: 0.5852082 0.6052522 0.7368161 0.7877305 0.8007634 :EIG00041: 0.8007634 0.8124553 0.8751482 0.8801377 0.8893151 :EIG00046: 0.8893151 0.8988240 0.8988240 0.9006425 0.9023000 :EIG00051: 0.9106540 0.9106540 0.9147553 0.9194591 0.9240168 :EIG00056: 0.9240168 0.9550826 0.9734600 1.0001125 1.0323801 :EIG00061: 1.0557778 1.0892157 1.1239830 1.1239830 1.1248365 :EIG00066: 1.1299745 1.1299745 1.2249549 1.2981507 1.2981507 :EIG00071: 1.3102024 1.3895836 1.4508919 1.4508919 1.4802508 :EIG00076: 1.5034186 1.5183325 1.5731075 1.6779552 1.6779552 :EIG00081: 1.7019305 1.7509858 1.7509858 1.9063759 1.9477309 :EIG00086: 1.9477309 1.9626573 1.9909985 1.9909985 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383804 0.448752 2.00000000 :BAN00029: 29 0.400987 0.452723 2.00000000 :BAN00030: 30 0.424973 0.462962 2.00000000 :BAN00031: 31 0.452220 0.478078 2.00000000 :BAN00032: 32 0.464651 0.523164 2.00000000 :BAN00033: 33 0.491713 0.550468 2.00000000 :BAN00034: 34 0.493161 0.585646 1.99852340 :BAN00035: 35 0.521342 0.585646 1.99718897 :BAN00036: 36 0.530606 0.599471 1.77789695 :BAN00037: 37 0.550780 0.708164 0.12092330 :BAN00038: 38 0.552272 0.738396 0.10546738 :BAN00039: 39 0.627852 0.788823 0.00000000 :BAN00040: 40 0.628277 0.800763 0.00000000 :BAN00041: 41 0.791757 0.876867 0.00000000 :BAN00042: 42 0.812455 0.878064 0.00000000 :BAN00043: 43 0.856675 0.884065 0.00000000 Energy to separate low and high energystates: 0.16500 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08388 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65477 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868226 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3768 6.1094 0.0246 2.0967 4.2801 0.0000 1.2498 1.2964 1.0881 2.4752 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3175 0.4108 6.0190 0.5063 0.0196 0.4431 :VZZ001: EFG INSIDE SPHERE 1 = 1.681608 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906424 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6877 0.0984 0.0102 0.5634 1.1243 0.0000 0.0165 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1472 0.0178 -0.3344 0.0014 -1.4305 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4138 1.6699 0.4124 0.0970 0.5000 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.362115 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418947 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3254 0.0161 0.3701 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.301210 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446376 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3485 0.3605 0.3465 0.1566 0.3755 :VZZ004: EFG INSIDE SPHERE 4 = 1.128613 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.381350741 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1394302462 = 26.1079050102 sum_i Sigma_oo(i)*n(i)/2= 81.5057300003 *n/2= 81.5040934811 :EORB -0.641593717884 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212401270 Ry :2S 001: 2S -59.139975287 Ry :2PP001: 2P* -50.841922036 Ry :2P 001: 2P -49.924520798 Ry :3S 001: 3S -5.805406416 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.726 0.000 0.000 -402.726 :1S 002: 1S -152.080264913 Ry :2S 002: 2S -11.709486089 Ry :2PP002: 2P* -8.114854991 Ry :2P 002: 2P -8.047539853 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507770469 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.368 0.000 0.000 -791.368 :1S 004: 1S -2844.631900191 Ry :2S 004: 2S -451.616099076 Ry :2PP004: 2P* -425.830399272 Ry :2P 004: 2P -395.465049286 Ry :3S 004: 3S -95.621021705 Ry :3PP004: 3P* -84.755058088 Ry :3P 004: 3P -78.836577782 Ry :3DD004: 3D* -59.814726493 Ry :3D 004: 3D -58.548569463 Ry :4S 004: 4S -18.327182236 Ry :4PP004: 4P* -14.330393865 Ry :4P 004: 4P -13.072657328 Ry :4DD004: 4D* -6.524318036 Ry :4D 004: 4D -6.306215518 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198778 0.000000 14883.117641 14889.316419 :RTO002: 2 12.228468 0.000000 2355.950033 2368.178501 :RTO003: 3 15.205185 0.000000 304.047016 319.252201 :RTO004: 4 321.400329 0.000000 350518.775228 350840.175557 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7200219 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666995 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9054928 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189466 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435716 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7295641 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668551 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059864 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188968 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434798 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006457 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004443 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000475 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000859 :DIS : CHARGE DISTANCE ( 0.0006457 for atom 1 spin 1) 0.0003059 :BIG check (qbig,qrms,qtot) 0.215D-03 0.279D-03 0.306D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73802 DISTAN 0.0003536 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002198 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.269D+01 :INFO : Number of Memory Steps 8 Skipping 358 :INFO : Reduction 1.0358 Expected 0.1384 Next 0.1249 All 1.0361 :INFO : Bounds 0.381D-01 0.200D+00 0.801D+00 0.381D-01 :DIRM : MEMORY 8/8 RESCALE 2.692 RED 1.036 PRED 0.138 NEXT 0.125 :INFO : DMIXM and Projections 0.381D-01 0.125D+00 :DIRP : |BROYD|= 0.226D-03 |PRATT|= 0.136D-03 ANGLE= 32.9 DEGREES :DIRB : |BROYD|= 0.435D-03 |PRATT|= 0.376D-03 ANGLE= 39.1 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7296173 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668431 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059623 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189001 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434858 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551377 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.259 0.000 0.000 49.259 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.500 0.000 0.000 127.500 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.259 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.500 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.259000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.500000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE754:754. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51499E+00 :EFG001: EFG = 1.59993 *10**21 V / m**2 V20 TOT/SRF= 1.38558 -0.07450 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79997 0.00000 0.00000 -0.79997 0.00000 0.00000 0.00000 -0.79997 0.00000 0.00000 -0.79997 0.00000 0.00000 0.00000 1.59993 0.00000 0.00000 1.59993 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.46353 *10**21 V / m**2 V20 TOT/SRF= -0.40143 -0.05042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23176 0.00000 0.00000 0.23176 0.00000 0.00000 0.00000 0.23176 0.00000 0.00000 0.23176 0.00000 0.00000 0.00000 -0.46353 0.00000 0.00000 -0.46353 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66627E+00 :EFG003: EFG = 1.22050 *10**21 V / m**2 V20 TOT/SRF= 1.05699 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61025 0.00000 0.00000 -0.61025 0.00000 0.00000 0.00000 -0.61025 0.00000 0.00000 -0.61025 0.00000 0.00000 0.00000 1.22050 0.00000 0.00000 1.22050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.12915 *10**21 V / m**2 V20 TOT/SRF= 0.97788 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56458 0.00000 0.00000 -0.56458 0.00000 0.00000 0.00000 -0.56458 0.00000 0.00000 -0.56458 0.00000 0.00000 0.00000 1.12915 0.00000 0.00000 1.12915 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 451.814 0.000 0.000 451.814 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.129 0.000 0.000 919.129 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4702203E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4702203E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812725E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812725E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748057E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748057E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125204E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125204E-02 :DEN : DENSITY INTEGRALS = -15949.690674 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22512 -0.39668 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22512 -0.84268 v5,v5c,v5x -1.21116 -0.39668 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00377 -0.64517 v5,v5c,v5x 0.35860 1.00377 -0.64517 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184695 -3.3184695 -3.3133633 -3.3133633 -3.3046729 :EIG00006: -3.3035252 -1.6914891 -1.6740504 -0.7678566 -0.6602334 :EIG00011: -0.5031657 -0.5031657 -0.4784738 -0.4681435 -0.4681435 :EIG00016: -0.3797779 -0.2203299 -0.1125402 0.2690150 0.3085887 :EIG00021: 0.3147084 0.3306573 0.3306573 0.3435609 0.3435609 :EIG00026: 0.3573353 0.4009540 0.4064433 0.4064433 0.4522218 :EIG00031: 0.4522218 0.5172434 0.5504568 0.5810862 0.5852031 :EIG00036: 0.5852031 0.6052413 0.7368118 0.7877305 0.8007558 :EIG00041: 0.8007558 0.8124567 0.8751395 0.8801425 0.8893195 :EIG00046: 0.8893195 0.8988282 0.8988282 0.9006468 0.9023018 :EIG00051: 0.9106585 0.9106585 0.9147548 0.9194622 0.9240214 :EIG00056: 0.9240214 0.9550854 0.9734629 1.0001132 1.0323813 :EIG00061: 1.0557807 1.0892161 1.1239804 1.1239804 1.1248336 :EIG00066: 1.1299756 1.1299756 1.2249523 1.2981483 1.2981483 :EIG00071: 1.3102032 1.3895809 1.4508890 1.4508890 1.4802444 :EIG00076: 1.5034138 1.5183252 1.5731054 1.6779541 1.6779541 :EIG00081: 1.7019267 1.7509839 1.7509839 1.9063740 1.9477273 :EIG00086: 1.9477273 1.9626563 1.9909975 1.9909975 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383804 0.448749 2.00000000 :BAN00029: 29 0.400978 0.452723 2.00000000 :BAN00030: 30 0.424973 0.462956 2.00000000 :BAN00031: 31 0.452222 0.478071 2.00000000 :BAN00032: 32 0.464645 0.523160 2.00000000 :BAN00033: 33 0.491705 0.550457 2.00000000 :BAN00034: 34 0.493154 0.585641 1.99852148 :BAN00035: 35 0.521335 0.585641 1.99718405 :BAN00036: 36 0.530599 0.599465 1.77790079 :BAN00037: 37 0.550773 0.708156 0.12092397 :BAN00038: 38 0.552265 0.738391 0.10546970 :BAN00039: 39 0.627844 0.788817 0.00000000 :BAN00040: 40 0.628268 0.800756 0.00000000 :BAN00041: 41 0.791750 0.876872 0.00000000 :BAN00042: 42 0.812457 0.878067 0.00000000 :BAN00043: 43 0.856678 0.884068 0.00000000 Energy to separate low and high energystates: 0.16499 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08388 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65477 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868234 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3768 6.1094 0.0246 2.0967 4.2801 0.0000 1.2498 1.2964 1.0881 2.4752 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3175 0.4108 6.0190 0.5063 0.0196 0.4431 :VZZ001: EFG INSIDE SPHERE 1 = 1.683603 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906452 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6877 0.0984 0.0102 0.5634 1.1243 0.0000 0.0165 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1472 0.0178 -0.3344 0.0014 -1.4305 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4138 1.6699 0.4124 0.0970 0.5000 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.362387 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418946 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3254 0.0161 0.3701 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.301248 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446363 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3485 0.3605 0.3465 0.1566 0.3755 :VZZ004: EFG INSIDE SPHERE 4 = 1.128521 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.381549991 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1394302462 = 26.1079050102 sum_i Sigma_oo(i)*n(i)/2= 81.5057300003 *n/2= 81.5040934811 :EORB -0.641593717884 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212409379 Ry :2S 001: 2S -59.139984857 Ry :2PP001: 2P* -50.841931374 Ry :2P 001: 2P -49.924530156 Ry :3S 001: 3S -5.805415627 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.549 0.000 0.000 -402.549 :1S 002: 1S -152.080295787 Ry :2S 002: 2S -11.709510700 Ry :2PP002: 2P* -8.114880141 Ry :2P 002: 2P -8.047564975 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507773185 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.614 0.000 0.000 -791.614 :1S 004: 1S -2844.631899650 Ry :2S 004: 2S -451.616097816 Ry :2PP004: 2P* -425.830398168 Ry :2P 004: 2P -395.465048127 Ry :3S 004: 3S -95.621018999 Ry :3PP004: 3P* -84.755055454 Ry :3P 004: 3P -78.836575072 Ry :3DD004: 3D* -59.814723986 Ry :3D 004: 3D -58.548566930 Ry :4S 004: 4S -18.327177939 Ry :4PP004: 4P* -14.330389523 Ry :4P 004: 4P -13.072652916 Ry :4DD004: 4D* -6.524313519 Ry :4D 004: 4D -6.306210980 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198738 0.000000 14883.117669 14889.316407 :RTO002: 2 12.228574 0.000000 2355.950045 2368.178619 :RTO003: 3 15.205195 0.000000 304.047024 319.252219 :RTO004: 4 321.400192 0.000000 350518.775302 350840.175494 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7199756 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667073 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055210 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189464 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435591 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7296173 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668431 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059623 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189001 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434858 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006212 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003965 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000396 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000737 :DIS : CHARGE DISTANCE ( 0.0006212 for atom 1 spin 1) 0.0002827 :BIG check (qbig,qrms,qtot) 0.207D-03 0.262D-03 0.283D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73786 DISTAN 0.0003313 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002072 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.261D+01 :INFO : Number of Memory Steps 8 Skipping 359 :INFO : Reduction 0.9400 Expected 0.1249 Next 0.1337 All 0.9422 :INFO : Bounds 0.404D-01 0.200D+00 0.748D+00 0.404D-01 :DIRM : MEMORY 8/8 RESCALE 2.606 RED 0.940 PRED 0.125 NEXT 0.134 :INFO : DMIXM and Projections 0.404D-01 0.134D+00 :DIRP : |BROYD|= 0.104D-03 |PRATT|= 0.131D-03 ANGLE= 30.5 DEGREES :DIRB : |BROYD|= 0.219D-03 |PRATT|= 0.375D-03 ANGLE= 40.2 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7296501 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668348 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059511 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189014 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434877 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551377 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.265 0.000 0.000 49.265 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.515 0.000 0.000 127.515 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.265 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.515 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.265000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.515000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE755:755. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51499E+00 :EFG001: EFG = 1.59836 *10**21 V / m**2 V20 TOT/SRF= 1.38422 -0.07449 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79918 0.00000 0.00000 -0.79918 0.00000 0.00000 0.00000 -0.79918 0.00000 0.00000 -0.79918 0.00000 0.00000 0.00000 1.59836 0.00000 0.00000 1.59836 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.46398 *10**21 V / m**2 V20 TOT/SRF= -0.40182 -0.05041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23199 0.00000 0.00000 0.23199 0.00000 0.00000 0.00000 0.23199 0.00000 0.00000 0.23199 0.00000 0.00000 0.00000 -0.46398 0.00000 0.00000 -0.46398 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66627E+00 :EFG003: EFG = 1.22028 *10**21 V / m**2 V20 TOT/SRF= 1.05680 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61014 0.00000 0.00000 -0.61014 0.00000 0.00000 0.00000 -0.61014 0.00000 0.00000 -0.61014 0.00000 0.00000 0.00000 1.22028 0.00000 0.00000 1.22028 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.12814 *10**21 V / m**2 V20 TOT/SRF= 0.97699 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56407 0.00000 0.00000 -0.56407 0.00000 0.00000 0.00000 -0.56407 0.00000 0.00000 -0.56407 0.00000 0.00000 0.00000 1.12814 0.00000 0.00000 1.12814 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 451.698 0.000 0.000 451.698 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.265 0.000 0.000 919.265 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4701341E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4701341E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812574E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812574E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747989E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747989E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125210E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125210E-02 :DEN : DENSITY INTEGRALS = -15949.690506 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22512 -0.39668 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22512 -0.84268 v5,v5c,v5x -1.21116 -0.39668 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00377 -0.64517 v5,v5c,v5x 0.35860 1.00377 -0.64517 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184733 -3.3184733 -3.3133671 -3.3133671 -3.3046737 :EIG00006: -3.3035260 -1.6914874 -1.6740487 -0.7678558 -0.6602329 :EIG00011: -0.5031643 -0.5031643 -0.4784723 -0.4681420 -0.4681420 :EIG00016: -0.3797770 -0.2203309 -0.1125432 0.2690143 0.3085863 :EIG00021: 0.3147092 0.3306577 0.3306577 0.3435597 0.3435597 :EIG00026: 0.3573348 0.4009522 0.4064422 0.4064422 0.4522221 :EIG00031: 0.4522221 0.5172424 0.5504536 0.5810839 0.5852023 :EIG00036: 0.5852023 0.6052382 0.7368102 0.7877307 0.8007533 :EIG00041: 0.8007533 0.8124572 0.8751373 0.8801444 0.8893212 :EIG00046: 0.8893212 0.8988298 0.8988298 0.9006485 0.9023025 :EIG00051: 0.9106604 0.9106604 0.9147555 0.9194634 0.9240232 :EIG00056: 0.9240232 0.9550860 0.9734644 1.0001133 1.0323820 :EIG00061: 1.0557816 1.0892170 1.1239800 1.1239800 1.1248321 :EIG00066: 1.1299766 1.1299766 1.2249514 1.2981475 1.2981475 :EIG00071: 1.3102037 1.3895804 1.4508884 1.4508884 1.4802432 :EIG00076: 1.5034132 1.5183226 1.5731045 1.6779546 1.6779546 :EIG00081: 1.7019267 1.7509831 1.7509831 1.9063735 1.9477261 :EIG00086: 1.9477261 1.9626565 1.9909980 1.9909980 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383804 0.448749 2.00000000 :BAN00029: 29 0.400976 0.452724 2.00000000 :BAN00030: 30 0.424973 0.462955 2.00000000 :BAN00031: 31 0.452222 0.478069 2.00000000 :BAN00032: 32 0.464644 0.523159 2.00000000 :BAN00033: 33 0.491703 0.550454 2.00000000 :BAN00034: 34 0.493153 0.585640 1.99851948 :BAN00035: 35 0.521333 0.585640 1.99717914 :BAN00036: 36 0.530597 0.599462 1.77790936 :BAN00037: 37 0.550771 0.708154 0.12092262 :BAN00038: 38 0.552263 0.738389 0.10546940 :BAN00039: 39 0.627842 0.788816 0.00000000 :BAN00040: 40 0.628266 0.800753 0.00000000 :BAN00041: 41 0.791748 0.876873 0.00000000 :BAN00042: 42 0.812457 0.878069 0.00000000 :BAN00043: 43 0.856679 0.884069 0.00000000 Energy to separate low and high energystates: 0.16499 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08387 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65476 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868234 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3768 6.1094 0.0246 2.0967 4.2801 0.0000 1.2497 1.2964 1.0881 2.4752 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3175 0.4108 6.0190 0.5063 0.0196 0.4431 :VZZ001: EFG INSIDE SPHERE 1 = 1.684401 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906464 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6877 0.0984 0.0102 0.5634 1.1243 0.0000 0.0165 0.0235 0.0225 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1472 0.0178 -0.3344 0.0014 -1.4305 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4138 1.6699 0.4124 0.0970 0.5000 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.362547 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418947 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3254 0.0161 0.3701 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.301278 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446358 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3484 0.3605 0.3465 0.1566 0.3755 :VZZ004: EFG INSIDE SPHERE 4 = 1.128401 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.381597439 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1394302462 = 26.1079050102 sum_i Sigma_oo(i)*n(i)/2= 81.5057300003 *n/2= 81.5040934811 :EORB -0.641593717884 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212412217 Ry :2S 001: 2S -59.139988611 Ry :2PP001: 2P* -50.841934998 Ry :2P 001: 2P -49.924533791 Ry :3S 001: 3S -5.805418662 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 402.441 0.000 0.000 -402.441 :1S 002: 1S -152.080306898 Ry :2S 002: 2S -11.709519614 Ry :2PP002: 2P* -8.114889246 Ry :2P 002: 2P -8.047574071 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507775413 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.745 0.000 0.000 -791.745 :1S 004: 1S -2844.631898273 Ry :2S 004: 2S -451.616096346 Ry :2PP004: 2P* -425.830396723 Ry :2P 004: 2P -395.465046672 Ry :3S 004: 3S -95.621017278 Ry :3PP004: 3P* -84.755053745 Ry :3P 004: 3P -78.836573352 Ry :3DD004: 3D* -59.814722301 Ry :3D 004: 3D -58.548565240 Ry :4S 004: 4S -18.327176014 Ry :4PP004: 4P* -14.330387592 Ry :4P 004: 4P -13.072650974 Ry :4DD004: 4D* -6.524311568 Ry :4D 004: 4D -6.306209027 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198713 0.000000 14883.117698 14889.316410 :RTO002: 2 12.228618 0.000000 2355.950041 2368.178658 :RTO003: 3 15.205200 0.000000 304.047029 319.252229 :RTO004: 4 321.400130 0.000000 350518.775289 350840.175419 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7199591 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667074 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055330 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189473 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435543 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7296501 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668348 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059511 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189014 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434877 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006069 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003750 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000372 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000712 :DIS : CHARGE DISTANCE ( 0.0006069 for atom 1 spin 1) 0.0002726 :BIG check (qbig,qrms,qtot) 0.202D-03 0.254D-03 0.273D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73780 DISTAN 0.0003201 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002010 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.261D+01 :INFO : Number of Memory Steps 8 Skipping 360 :INFO : Reduction 0.9679 Expected 0.1337 Next 0.3193 All 0.9693 :INFO : Bounds 0.417D-01 0.200D+00 0.313D+00 0.417D-01 :DIRM : MEMORY 8/8 RESCALE 2.611 RED 0.968 PRED 0.134 NEXT 0.319 :INFO : DMIXM and Projections 0.417D-01 0.319D+00 :DIRP : |BROYD|= 0.236D-02 |PRATT|= 0.131D-03 ANGLE= 28.8 DEGREES :DIRB : |BROYD|= 0.595D-02 |PRATT|= 0.375D-03 ANGLE= 35.1 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305197 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666094 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056856 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189282 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435170 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551377 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.257 0.000 0.000 49.257 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.520 0.000 0.000 127.520 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.257 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.520 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.257000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.520000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE756:756. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51515E+00 :EFG001: EFG = 1.56172 *10**21 V / m**2 V20 TOT/SRF= 1.35249 -0.07420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78086 0.00000 0.00000 -0.78086 0.00000 0.00000 0.00000 -0.78086 0.00000 0.00000 -0.78086 0.00000 0.00000 0.00000 1.56172 0.00000 0.00000 1.56172 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33857E+00 :EFG002: EFG = -0.47451 *10**21 V / m**2 V20 TOT/SRF= -0.41094 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23725 0.00000 0.00000 0.23725 0.00000 0.00000 0.00000 0.23725 0.00000 0.00000 0.23725 0.00000 0.00000 0.00000 -0.47451 0.00000 0.00000 -0.47451 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66625E+00 :EFG003: EFG = 1.21563 *10**21 V / m**2 V20 TOT/SRF= 1.05277 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60782 0.00000 0.00000 -0.60782 0.00000 0.00000 0.00000 -0.60782 0.00000 0.00000 -0.60782 0.00000 0.00000 0.00000 1.21563 0.00000 0.00000 1.21563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10421E+00 :EFG004: EFG = 1.11115 *10**21 V / m**2 V20 TOT/SRF= 0.96228 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55557 0.00000 0.00000 -0.55557 0.00000 0.00000 0.00000 -0.55557 0.00000 0.00000 -0.55557 0.00000 0.00000 0.00000 1.11115 0.00000 0.00000 1.11115 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.273 0.000 0.000 448.273 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.921 0.000 0.000 920.921 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681911E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681911E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810486E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810486E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6746532E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6746532E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125059E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125059E-02 :DEN : DENSITY INTEGRALS = -15949.687138 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39658 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22511 -0.84268 v5,v5c,v5x -1.21109 -0.39658 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35863 1.00383 -0.64520 v5,v5c,v5x 0.35863 1.00383 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3185460 -3.3185460 -3.3134406 -3.3134406 -3.3046775 :EIG00006: -3.3035299 -1.6914807 -1.6740412 -0.7678692 -0.6602521 :EIG00011: -0.5031642 -0.5031642 -0.4784655 -0.4681404 -0.4681404 :EIG00016: -0.3797741 -0.2203069 -0.1125668 0.2689942 0.3085560 :EIG00021: 0.3146925 0.3306433 0.3306433 0.3435651 0.3435651 :EIG00026: 0.3573275 0.4009452 0.4064547 0.4064547 0.4522030 :EIG00031: 0.4522030 0.5172369 0.5504032 0.5810422 0.5852119 :EIG00036: 0.5852119 0.6051865 0.7367750 0.7877253 0.8007153 :EIG00041: 0.8007153 0.8124535 0.8751161 0.8801588 0.8893339 :EIG00046: 0.8893339 0.8988450 0.8988450 0.9006615 0.9022995 :EIG00051: 0.9106792 0.9106792 0.9147809 0.9194639 0.9240403 :EIG00056: 0.9240403 0.9550678 0.9734891 1.0000928 1.0323905 :EIG00061: 1.0557696 1.0892408 1.1239760 1.1239760 1.1247844 :EIG00066: 1.1299972 1.1299972 1.2249282 1.2981292 1.2981292 :EIG00071: 1.3102086 1.3895771 1.4508811 1.4508811 1.4802469 :EIG00076: 1.5034341 1.5182807 1.5730713 1.6779776 1.6779776 :EIG00081: 1.7019637 1.7509546 1.7509546 1.9063620 1.9476970 :EIG00086: 1.9476970 1.9626717 1.9910210 1.9910210 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383793 0.448780 2.00000000 :BAN00029: 29 0.400969 0.452719 2.00000000 :BAN00030: 30 0.424955 0.462950 2.00000000 :BAN00031: 31 0.452203 0.478062 2.00000000 :BAN00032: 32 0.464640 0.523154 2.00000000 :BAN00033: 33 0.491660 0.550403 2.00000000 :BAN00034: 34 0.493144 0.585651 1.99845305 :BAN00035: 35 0.521317 0.585651 1.99701413 :BAN00036: 36 0.530569 0.599414 1.77821496 :BAN00037: 37 0.550741 0.708109 0.12087133 :BAN00038: 38 0.552238 0.738352 0.10544653 :BAN00039: 39 0.627811 0.788786 0.00000000 :BAN00040: 40 0.628235 0.800715 0.00000000 :BAN00041: 41 0.791710 0.876887 0.00000000 :BAN00042: 42 0.812453 0.878072 0.00000000 :BAN00043: 43 0.856683 0.884076 0.00000000 Energy to separate low and high energystates: 0.16503 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08384 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65474 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868226 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3767 6.1095 0.0246 2.0967 4.2800 0.0000 1.2497 1.2965 1.0883 2.4749 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3174 0.4108 6.0192 0.5063 0.0196 0.4430 :VZZ001: EFG INSIDE SPHERE 1 = 1.704366 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906663 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6879 0.0984 0.0102 0.5635 1.1244 0.0000 0.0165 0.0235 0.0224 0.0359 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4138 1.6701 0.4124 0.0970 0.5000 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.366619 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418964 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3254 0.0161 0.3701 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.301800 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446298 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3484 0.3604 0.3465 0.1565 0.3755 :VZZ004: EFG INSIDE SPHERE 4 = 1.123584 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.382606062 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1394302462 = 26.1079050102 sum_i Sigma_oo(i)*n(i)/2= 81.5057300003 *n/2= 81.5040934811 :EORB -0.641593717884 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212476077 Ry :2S 001: 2S -59.140086127 Ry :2PP001: 2P* -50.842028401 Ry :2P 001: 2P -49.924627536 Ry :3S 001: 3S -5.805477351 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.411 0.000 0.000 -399.411 :1S 002: 1S -152.080487699 Ry :2S 002: 2S -11.709666440 Ry :2PP002: 2P* -8.115039004 Ry :2P 002: 2P -8.047723678 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507819408 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 793.470 0.000 0.000 -793.470 :1S 004: 1S -2844.631857633 Ry :2S 004: 2S -451.616059024 Ry :2PP004: 2P* -425.830358995 Ry :2P 004: 2P -395.465009106 Ry :3S 004: 3S -95.620982575 Ry :3PP004: 3P* -84.755018853 Ry :3P 004: 3P -78.836538708 Ry :3DD004: 3D* -59.814687241 Ry :3D 004: 3D -58.548530250 Ry :4S 004: 4S -18.327149472 Ry :4PP004: 4P* -14.330361315 Ry :4P 004: 4P -13.072625088 Ry :4DD004: 4D* -6.524286741 Ry :4D 004: 4D -6.306184363 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197975 0.000000 14883.118819 14889.316794 :RTO002: 2 12.229430 0.000000 2355.949798 2368.179228 :RTO003: 3 15.205224 0.000000 304.047090 319.252314 :RTO004: 4 321.398719 0.000000 350518.774066 350840.172786 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196638 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666995 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057325 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189643 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434936 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305197 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666094 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056856 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189282 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435170 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001625 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000834 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000384 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001642 :DIS : CHARGE DISTANCE ( 0.0001642 for atom 4 spin 1) 0.0001121 :BIG check (qbig,qrms,qtot) 0.547D-04 0.879D-04 0.112D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73595 DISTAN 0.0001312 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0000574 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.256D+01 :INFO : Number of Memory Steps 8 Skipping 361 :INFO : Reduction 0.3532 Expected 0.3193 Next 0.9913 All 0.3028 :INFO : Bounds 0.834D-01 0.200D+00 0.101D+00 0.834D-01 :DIRM : MEMORY 8/8 RESCALE 2.561 RED 0.353 PRED 0.319 NEXT 0.991 :INFO : DMIXM and Projections 0.834D-01 0.991D+00 :DIRP : |BROYD|= 0.148D-03 |PRATT|= 0.105D-03 ANGLE= 37.7 DEGREES :DIRB : |BROYD|= 0.285D-03 |PRATT|= 0.226D-03 ANGLE= 25.4 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305165 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666120 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056883 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189299 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435116 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551371 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.862 0.000 0.000 48.862 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.451 0.000 0.000 127.451 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.862 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.451 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.862000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.451000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE757:757. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51515E+00 :EFG001: EFG = 1.56322 *10**21 V / m**2 V20 TOT/SRF= 1.35379 -0.07420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78161 0.00000 0.00000 -0.78161 0.00000 0.00000 0.00000 -0.78161 0.00000 0.00000 -0.78161 0.00000 0.00000 0.00000 1.56322 0.00000 0.00000 1.56322 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33857E+00 :EFG002: EFG = -0.47270 *10**21 V / m**2 V20 TOT/SRF= -0.40937 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23635 0.00000 0.00000 0.23635 0.00000 0.00000 0.00000 0.23635 0.00000 0.00000 0.23635 0.00000 0.00000 0.00000 -0.47270 0.00000 0.00000 -0.47270 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66625E+00 :EFG003: EFG = 1.21597 *10**21 V / m**2 V20 TOT/SRF= 1.05306 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60799 0.00000 0.00000 -0.60799 0.00000 0.00000 0.00000 -0.60799 0.00000 0.00000 -0.60799 0.00000 0.00000 0.00000 1.21597 0.00000 0.00000 1.21597 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10421E+00 :EFG004: EFG = 1.11307 *10**21 V / m**2 V20 TOT/SRF= 0.96395 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55654 0.00000 0.00000 -0.55654 0.00000 0.00000 0.00000 -0.55654 0.00000 0.00000 -0.55654 0.00000 0.00000 0.00000 1.11307 0.00000 0.00000 1.11307 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.238 0.000 0.000 448.238 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 921.258 0.000 0.000 921.258 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680844E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680844E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2811119E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2811119E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6746694E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6746694E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125123E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125123E-02 :DEN : DENSITY INTEGRALS = -15949.686114 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39658 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61758 0.22511 -0.84268 v5,v5c,v5x -1.21109 -0.39658 -0.81451 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35863 1.00383 -0.64520 v5,v5c,v5x 0.35863 1.00383 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3185467 -3.3185467 -3.3134414 -3.3134414 -3.3046760 :EIG00006: -3.3035285 -1.6914851 -1.6740455 -0.7678721 -0.6602553 :EIG00011: -0.5031679 -0.5031679 -0.4784693 -0.4681440 -0.4681440 :EIG00016: -0.3797774 -0.2203051 -0.1125643 0.2689929 0.3085572 :EIG00021: 0.3146895 0.3306408 0.3306408 0.3435672 0.3435672 :EIG00026: 0.3573264 0.4009455 0.4064568 0.4064568 0.4522000 :EIG00031: 0.4522000 0.5172386 0.5504026 0.5810432 0.5852130 :EIG00036: 0.5852130 0.6051861 0.7367749 0.7877256 0.8007167 :EIG00041: 0.8007167 0.8124522 0.8751164 0.8801520 0.8893279 :EIG00046: 0.8893279 0.8988398 0.8988398 0.9006563 0.9022951 :EIG00051: 0.9106733 0.9106733 0.9147813 0.9194580 0.9240340 :EIG00056: 0.9240340 0.9550656 0.9734845 1.0000900 1.0323877 :EIG00061: 1.0557662 1.0892404 1.1239754 1.1239754 1.1247830 :EIG00066: 1.1299954 1.1299954 1.2249270 1.2981286 1.2981286 :EIG00071: 1.3102080 1.3895773 1.4508807 1.4508807 1.4802489 :EIG00076: 1.5034369 1.5182810 1.5730703 1.6779782 1.6779782 :EIG00081: 1.7019649 1.7509536 1.7509536 1.9063626 1.9476967 :EIG00086: 1.9476967 1.9626718 1.9910222 1.9910222 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383791 0.448781 2.00000000 :BAN00029: 29 0.400969 0.452717 2.00000000 :BAN00030: 30 0.424953 0.462951 2.00000000 :BAN00031: 31 0.452200 0.478063 2.00000000 :BAN00032: 32 0.464641 0.523155 2.00000000 :BAN00033: 33 0.491660 0.550403 2.00000000 :BAN00034: 34 0.493144 0.585652 1.99845271 :BAN00035: 35 0.521318 0.585652 1.99701311 :BAN00036: 36 0.530570 0.599415 1.77821546 :BAN00037: 37 0.550742 0.708109 0.12087145 :BAN00038: 38 0.552239 0.738352 0.10544727 :BAN00039: 39 0.627811 0.788787 0.00000000 :BAN00040: 40 0.628236 0.800717 0.00000000 :BAN00041: 41 0.791711 0.876881 0.00000000 :BAN00042: 42 0.812452 0.878067 0.00000000 :BAN00043: 43 0.856681 0.884071 0.00000000 Energy to separate low and high energystates: 0.16503 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08384 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65459 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 72.946358 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.841711.440360.3419 0.2722 2.3687 9.0715 0.000018.2923 8.438815.428718.1821 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.7446 0.4417 5.3810 0.3899 60.2515 0.3995 0.2671 0.3994 :VZZ001: EFG INSIDE SPHERE 1 = 234.833136 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 14.503623 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.248410.2291 1.8782 0.1252 4.4277 5.8014 0.0000 0.1915 0.3301 0.1868 1.1698 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 1.2210 0.3885 10.2113 0.3911 1.8768 0.4082 0.1248 0.3966 :VZZ002: EFG INSIDE SPHERE 2 = -113.013904 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 33.845678 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.128031.3108 0.2606 0.1025 7.449723.8610 0.0000 0.0295 0.0944 0.0134 0.1233 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2730 0.3864 31.1293 0.3763 0.2295 0.4120 0.0932 0.4013 :VZZ003: EFG INSIDE SPHERE 3 = 200.943478 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 55.894953 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.5147 6.8974 6.995939.4584 1.8242 5.0732 0.0000 0.1176 1.3193 0.6540 4.9050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.6712 0.3811 2.1818 0.3798 6.9755 0.3952 39.4522 0.3960 :VZZ004: EFG INSIDE SPHERE 4 = 371.091946 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 89.748626 :SUM : SUM OF EIGENVALUES = -40.382381788 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1667066448 = 26.1119162723 sum_i Sigma_oo(i)*n(i)/2= 81.5307117694 *n/2= 81.5332232831 :EORB -0.641866163184 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212478834 Ry :2S 001: 2S -59.140089301 Ry :2PP001: 2P* -50.842031642 Ry :2P 001: 2P -49.924630770 Ry :3S 001: 3S -5.805477540 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.375 0.000 0.000 -399.375 :1S 002: 1S -152.080485732 Ry :2S 002: 2S -11.709664551 Ry :2PP002: 2P* -8.115037114 Ry :2P 002: 2P -8.047721786 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507820049 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 793.743 0.000 0.000 -793.743 :1S 004: 1S -2844.631870818 Ry :2S 004: 2S -451.616071250 Ry :2PP004: 2P* -425.830371390 Ry :2P 004: 2P -395.465021439 Ry :3S 004: 3S -95.620993339 Ry :3PP004: 3P* -84.755029699 Ry :3P 004: 3P -78.836549460 Ry :3DD004: 3D* -59.814698210 Ry :3D 004: 3D -58.548541188 Ry :4S 004: 4S -18.327157752 Ry :4PP004: 4P* -14.330369516 Ry :4P 004: 4P -13.072633168 Ry :4DD004: 4D* -6.524294556 Ry :4D 004: 4D -6.306192134 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 15.401705 0.000000 14883.118843 14898.520549 :RTO002: 2 30.085598 0.000000 2355.949862 2386.035460 :RTO003: 3 18.808930 0.000000 304.047084 322.856015 :RTO004: 4 501.730647 0.000000 350518.774286 351020.504933 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 90.7047368 :NTO001: TOTAL CHARGE IN SPHERE 1 = 84.9448324 :NTO002: TOTAL CHARGE IN SPHERE 2 = 24.5026925 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8456776 :NTO004: TOTAL CHARGE IN SPHERE 4 = 101.8921485 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 585.07544 0.36235 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305165 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666120 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056883 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189299 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435116 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 45.4599561 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 10.8789818 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 20.7470600 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 34.6081464 :DIS : CHARGE DISTANCE (45.4599561 for atom 1 spin 1) 27.9235361 :BIG check (qbig,qrms,qtot) 0.152D+02 0.218D+02 0.279D+02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73607 DISTAN 17.2024218 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 14.0054592 :REDuction and DMIX in Broyd: 0.1000 0.0200 :INFO : Dynamic rescale 0.260D+01 :INFO : Number of Memory Steps 8 Skipping 362 :INFO : Reduction ******** Expected 0.9913 Next 0.0001 All ******** :INFO : Bounds 0.417D-01 0.200D+00 0.100D+03 0.417D-01 :DIRM : MEMORY 8/8 RESCALE 2.604 RED ******** PRED 0.991 NEXT 0.000 :INFO : DMIXM and Projections 0.417D-01 0.636D-04 :DIRP : |BROYD|= 0.199D-02 |PRATT|= 0.701D+01 ANGLE= 71.4 DEGREES :DIRB : |BROYD|= 0.529D-02 |PRATT|= 0.255D+02 ANGLE= 56.3 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7289685 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669584 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059367 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189855 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436352 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551351 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.863 0.000 0.000 48.863 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.515 0.000 0.000 127.515 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.863 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.515 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.863000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.515000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE758:758. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51500E+00 :EFG001: EFG = 1.59423 *10**21 V / m**2 V20 TOT/SRF= 1.38064 -0.07441 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79711 0.00000 0.00000 -0.79711 0.00000 0.00000 0.00000 -0.79711 0.00000 0.00000 -0.79711 0.00000 0.00000 0.00000 1.59423 0.00000 0.00000 1.59423 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33857E+00 :EFG002: EFG = -0.46578 *10**21 V / m**2 V20 TOT/SRF= -0.40338 -0.05035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23289 0.00000 0.00000 0.23289 0.00000 0.00000 0.00000 0.23289 0.00000 0.00000 0.23289 0.00000 0.00000 0.00000 -0.46578 0.00000 0.00000 -0.46578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66626E+00 :EFG003: EFG = 1.22121 *10**21 V / m**2 V20 TOT/SRF= 1.05760 -0.05368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61060 0.00000 0.00000 -0.61060 0.00000 0.00000 0.00000 -0.61060 0.00000 0.00000 -0.61060 0.00000 0.00000 0.00000 1.22121 0.00000 0.00000 1.22121 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10421E+00 :EFG004: EFG = 1.12873 *10**21 V / m**2 V20 TOT/SRF= 0.97751 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56437 0.00000 0.00000 -0.56437 0.00000 0.00000 0.00000 -0.56437 0.00000 0.00000 -0.56437 0.00000 0.00000 0.00000 1.12873 0.00000 0.00000 1.12873 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.677 0.000 0.000 450.677 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.997 0.000 0.000 917.997 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696956E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696956E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812402E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812402E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747852E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747852E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124969E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4124969E-02 :DEN : DENSITY INTEGRALS = -15949.711458 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22518 -0.39658 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61748 0.22518 -0.84266 v5,v5c,v5x -1.21105 -0.39658 -0.81447 :VZERY:v0,v0c,v0x -0.76717 0.00000 -0.76717 v5,v5c,v5x -0.76717 0.00000 -0.76717 :VZERX:v0,v0c,v0x 0.35856 1.00372 -0.64516 v5,v5c,v5x 0.35856 1.00372 -0.64516 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183544 -3.3183544 -3.3132478 -3.3132478 -3.3045431 :EIG00006: -3.3033952 -1.6914489 -1.6740097 -0.7678249 -0.6601934 :EIG00011: -0.5031394 -0.5031394 -0.4784492 -0.4681167 -0.4681167 :EIG00016: -0.3797513 -0.2203389 -0.1125698 0.2690253 0.3085811 :EIG00021: 0.3147314 0.3306821 0.3306821 0.3435968 0.3435968 :EIG00026: 0.3573584 0.4010329 0.4064593 0.4064593 0.4522623 :EIG00031: 0.4522623 0.5173174 0.5505524 0.5811245 0.5852772 :EIG00036: 0.5852772 0.6053449 0.7367971 0.7877533 0.8007797 :EIG00041: 0.8007797 0.8124794 0.8751866 0.8802211 0.8893966 :EIG00046: 0.8893966 0.8989001 0.8989001 0.9007205 0.9023536 :EIG00051: 0.9107408 0.9107408 0.9147590 0.9195320 0.9241080 :EIG00056: 0.9241080 0.9550849 0.9735391 1.0001197 1.0324262 :EIG00061: 1.0557883 1.0892344 1.1239752 1.1239752 1.1248179 :EIG00066: 1.1299911 1.1299911 1.2249447 1.2981484 1.2981484 :EIG00071: 1.3102167 1.3895726 1.4508786 1.4508786 1.4802513 :EIG00076: 1.5033910 1.5182940 1.5730825 1.6779610 1.6779610 :EIG00081: 1.7019272 1.7509803 1.7509803 1.9063680 1.9477072 :EIG00086: 1.9477072 1.9626469 1.9909936 1.9909936 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383840 0.448789 2.00000000 :BAN00029: 29 0.401057 0.452761 2.00000000 :BAN00030: 30 0.425010 0.463027 2.00000000 :BAN00031: 31 0.452262 0.478154 2.00000000 :BAN00032: 32 0.464714 0.523239 2.00000000 :BAN00033: 33 0.491738 0.550552 2.00000000 :BAN00034: 34 0.493240 0.585714 1.99847042 :BAN00035: 35 0.521423 0.585714 1.99706587 :BAN00036: 36 0.530668 0.599494 1.77800535 :BAN00037: 37 0.550810 0.708178 0.12093883 :BAN00038: 38 0.552311 0.738382 0.10551953 :BAN00039: 39 0.627937 0.788839 0.00000000 :BAN00040: 40 0.628361 0.800780 0.00000000 :BAN00041: 41 0.791775 0.876945 0.00000000 :BAN00042: 42 0.812479 0.878128 0.00000000 :BAN00043: 43 0.856728 0.884133 0.00000000 Energy to separate low and high energystates: 0.16500 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08392 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65467 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867094 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3767 6.1083 0.0247 2.0966 4.2800 0.0000 1.2482 1.2973 1.0868 2.4760 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2707 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3174 0.4108 6.0179 0.5065 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.707800 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907007 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6882 0.0984 0.0102 0.5637 1.1245 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3345 0.0014 -1.4305 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4131 1.6704 0.4122 0.0970 0.5002 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.378715 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418828 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8550 -0.6649 0.1814 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3114 0.3254 0.0162 0.3700 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.303327 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446423 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8434 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3484 0.3605 0.3465 0.1566 0.3755 :VZZ004: EFG INSIDE SPHERE 4 = 1.125506 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.377857290 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1667066448 = 26.1119162723 sum_i Sigma_oo(i)*n(i)/2= 81.5307117694 *n/2= 81.5332232831 :EORB -0.641866163184 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212185513 Ry :2S 001: 2S -59.139784003 Ry :2PP001: 2P* -50.841726419 Ry :2P 001: 2P -49.924325582 Ry :3S 001: 3S -5.805290481 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.556 0.000 0.000 -401.556 :1S 002: 1S -152.080357136 Ry :2S 002: 2S -11.709570238 Ry :2PP002: 2P* -8.114939825 Ry :2P 002: 2P -8.047624654 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507672772 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.727 0.000 0.000 -790.727 :1S 004: 1S -2844.631729540 Ry :2S 004: 2S -451.615928712 Ry :2PP004: 2P* -425.830228934 Ry :2P 004: 2P -395.464878947 Ry :3S 004: 3S -95.620854479 Ry :3PP004: 3P* -84.754890580 Ry :3P 004: 3P -78.836410826 Ry :3DD004: 3D* -59.814558579 Ry :3D 004: 3D -58.548401684 Ry :4S 004: 4S -18.327046868 Ry :4PP004: 4P* -14.330260822 Ry :4P 004: 4P -13.072527184 Ry :4DD004: 4D* -6.524194629 Ry :4D 004: 4D -6.306093149 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199453 0.000000 14883.115964 14889.315417 :RTO002: 2 12.228467 0.000000 2355.949970 2368.178437 :RTO003: 3 15.204982 0.000000 304.046980 319.251961 :RTO004: 4 321.395916 0.000000 350518.771245 350840.167162 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7212592 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8655679 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060767 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188279 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436189 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7289685 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669584 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059367 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189855 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436352 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015085 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001713 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001829 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002010 :DIS : CHARGE DISTANCE ( 0.0015085 for atom 1 spin 1) 0.0005159 :BIG check (qbig,qrms,qtot) 0.503D-03 0.545D-03 0.516D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73653 DISTAN 0.0001949 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0004261 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.272D+01 :INFO : Number of Memory Steps 8 Skipping 363 :INFO : Reduction 0.0000 Expected 0.0001 Next 0.1525 All 0.0000 :INFO : Bounds 0.834D-01 0.200D+00 0.656D+00 0.834D-01 :DIRM : MEMORY 8/8 RESCALE 2.716 RED 0.000 PRED 0.000 NEXT 0.152 :INFO : DMIXM and Projections 0.834D-01 0.152D+00 :DIRP : |BROYD|= 0.205D-02 |PRATT|= 0.166D-03 ANGLE= 42.0 DEGREES :DIRB : |BROYD|= 0.532D-02 |PRATT|= 0.150D-02 ANGLE= 51.2 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305050 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666146 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056880 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189308 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435141 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551148 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.121 0.000 0.000 49.121 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.270 0.000 0.000 127.270 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.121 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.270 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.121000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.270000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE759:759. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51515E+00 :EFG001: EFG = 1.56321 *10**21 V / m**2 V20 TOT/SRF= 1.35378 -0.07420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78160 0.00000 0.00000 -0.78160 0.00000 0.00000 0.00000 -0.78160 0.00000 0.00000 -0.78160 0.00000 0.00000 0.00000 1.56321 0.00000 0.00000 1.56321 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33857E+00 :EFG002: EFG = -0.47286 *10**21 V / m**2 V20 TOT/SRF= -0.40951 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23643 0.00000 0.00000 0.23643 0.00000 0.00000 0.00000 0.23643 0.00000 0.00000 0.23643 0.00000 0.00000 0.00000 -0.47286 0.00000 0.00000 -0.47286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66625E+00 :EFG003: EFG = 1.21614 *10**21 V / m**2 V20 TOT/SRF= 1.05321 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60807 0.00000 0.00000 -0.60807 0.00000 0.00000 0.00000 -0.60807 0.00000 0.00000 -0.60807 0.00000 0.00000 0.00000 1.21614 0.00000 0.00000 1.21614 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10421E+00 :EFG004: EFG = 1.11289 *10**21 V / m**2 V20 TOT/SRF= 0.96379 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55645 0.00000 0.00000 -0.55645 0.00000 0.00000 0.00000 -0.55645 0.00000 0.00000 -0.55645 0.00000 0.00000 0.00000 1.11289 0.00000 0.00000 1.11289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.243 0.000 0.000 448.243 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 921.127 0.000 0.000 921.127 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681035E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681035E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2811077E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2811077E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6746692E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6746692E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125115E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125115E-02 :DEN : DENSITY INTEGRALS = -15949.686209 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39658 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22511 -0.84268 v5,v5c,v5x -1.21109 -0.39658 -0.81451 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35863 1.00383 -0.64520 v5,v5c,v5x 0.35863 1.00383 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3185479 -3.3185479 -3.3134426 -3.3134426 -3.3046768 :EIG00006: -3.3035292 -1.6914847 -1.6740451 -0.7678717 -0.6602546 :EIG00011: -0.5031677 -0.5031677 -0.4784692 -0.4681438 -0.4681438 :EIG00016: -0.3797772 -0.2203060 -0.1125652 0.2689926 0.3085564 :EIG00021: 0.3146898 0.3306412 0.3306412 0.3435663 0.3435663 :EIG00026: 0.3573260 0.4009442 0.4064559 0.4064559 0.4522007 :EIG00031: 0.4522007 0.5172377 0.5504014 0.5810424 0.5852121 :EIG00036: 0.5852121 0.6051847 0.7367745 0.7877252 0.8007159 :EIG00041: 0.8007159 0.8124522 0.8751154 0.8801530 0.8893289 :EIG00046: 0.8893289 0.8988406 0.8988406 0.9006572 0.9022956 :EIG00051: 0.9106742 0.9106742 0.9147807 0.9194589 0.9240350 :EIG00056: 0.9240350 0.9550655 0.9734851 1.0000899 1.0323880 :EIG00061: 1.0557663 1.0892400 1.1239750 1.1239750 1.1247829 :EIG00066: 1.1299953 1.1299953 1.2249266 1.2981284 1.2981284 :EIG00071: 1.3102078 1.3895767 1.4508801 1.4508801 1.4802478 :EIG00076: 1.5034360 1.5182803 1.5730699 1.6779775 1.6779775 :EIG00081: 1.7019641 1.7509533 1.7509533 1.9063620 1.9476962 :EIG00086: 1.9476962 1.9626713 1.9910214 1.9910214 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383791 0.448780 2.00000000 :BAN00029: 29 0.400968 0.452717 2.00000000 :BAN00030: 30 0.424953 0.462950 2.00000000 :BAN00031: 31 0.452201 0.478062 2.00000000 :BAN00032: 32 0.464641 0.523155 2.00000000 :BAN00033: 33 0.491660 0.550401 2.00000000 :BAN00034: 34 0.493143 0.585651 1.99845300 :BAN00035: 35 0.521317 0.585651 1.99701378 :BAN00036: 36 0.530569 0.599414 1.77821329 :BAN00037: 37 0.550741 0.708109 0.12087214 :BAN00038: 38 0.552238 0.738351 0.10544780 :BAN00039: 39 0.627810 0.788786 0.00000000 :BAN00040: 40 0.628235 0.800716 0.00000000 :BAN00041: 41 0.791711 0.876881 0.00000000 :BAN00042: 42 0.812452 0.878068 0.00000000 :BAN00043: 43 0.856681 0.884072 0.00000000 Energy to separate low and high energystates: 0.16503 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08384 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65459 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868017 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1094 0.0247 2.0966 4.2800 0.0000 1.2484 1.2975 1.0872 2.4763 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3173 0.4107 6.0190 0.5064 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.720417 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906869 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0983 0.0102 0.5637 1.1245 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4131 1.6704 0.4121 0.0970 0.5001 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.380489 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418927 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3254 0.0161 0.3700 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.303392 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446357 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3484 0.3605 0.3464 0.1565 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.123369 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.382410132 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1667066448 = 26.1119162723 sum_i Sigma_oo(i)*n(i)/2= 81.5307117694 *n/2= 81.5332232831 :EORB -0.641866163184 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212480888 Ry :2S 001: 2S -59.140091081 Ry :2PP001: 2P* -50.842033460 Ry :2P 001: 2P -49.924632585 Ry :3S 001: 3S -5.805478616 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.379 0.000 0.000 -399.379 :1S 002: 1S -152.080487059 Ry :2S 002: 2S -11.709665683 Ry :2PP002: 2P* -8.115038258 Ry :2P 002: 2P -8.047722930 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507817578 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 793.626 0.000 0.000 -793.626 :1S 004: 1S -2844.631868500 Ry :2S 004: 2S -451.616068996 Ry :2PP004: 2P* -425.830369128 Ry :2P 004: 2P -395.465019180 Ry :3S 004: 3S -95.620991183 Ry :3PP004: 3P* -84.755027536 Ry :3P 004: 3P -78.836547307 Ry :3DD004: 3D* -59.814696038 Ry :3D 004: 3D -58.548539019 Ry :4S 004: 4S -18.327156086 Ry :4PP004: 4P* -14.330367881 Ry :4P 004: 4P -13.072631572 Ry :4DD004: 4D* -6.524293054 Ry :4D 004: 4D -6.306190646 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198909 0.000000 14883.118861 14889.317770 :RTO002: 2 12.228982 0.000000 2355.949858 2368.178840 :RTO003: 3 15.205251 0.000000 304.047083 319.252333 :RTO004: 4 321.398442 0.000000 350518.774246 350840.172688 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196258 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8664904 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059380 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189271 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435530 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305050 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666146 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056880 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189308 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435141 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001632 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002654 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000286 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001605 :DIS : CHARGE DISTANCE ( 0.0002654 for atom 2 spin 1) 0.0001544 :BIG check (qbig,qrms,qtot) 0.885D-04 0.124D-03 0.154D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73603 DISTAN 0.0001553 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0001378 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.277D+01 :INFO : Number of Memory Steps 8 Skipping 364 :INFO : Reduction 0.6083 Expected 0.1525 Next 0.4025 All 0.3337 :INFO : Bounds 0.167D+00 0.200D+00 0.248D+00 0.167D+00 :DIRM : MEMORY 8/8 RESCALE 2.770 RED 0.608 PRED 0.152 NEXT 0.403 :INFO : DMIXM and Projections 0.167D+00 0.403D+00 :DIRP : |BROYD|= 0.244D-03 |PRATT|= 0.269D-03 ANGLE= 57.6 DEGREES :DIRB : |BROYD|= 0.979D-03 |PRATT|= 0.100D-02 ANGLE= 36.3 DEGREES MSEC1 MIXING SCHEME WITH 0.167 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7305910 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666016 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056955 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189183 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434891 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551350 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.864 0.000 0.000 48.864 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.501 0.000 0.000 127.501 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.864 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.501 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.864000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.501000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE760:760. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51515E+00 :EFG001: EFG = 1.56915 *10**21 V / m**2 V20 TOT/SRF= 1.35892 -0.07421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78458 0.00000 0.00000 -0.78458 0.00000 0.00000 0.00000 -0.78458 0.00000 0.00000 -0.78458 0.00000 0.00000 0.00000 1.56915 0.00000 0.00000 1.56915 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.47094 *10**21 V / m**2 V20 TOT/SRF= -0.40785 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23547 0.00000 0.00000 0.23547 0.00000 0.00000 0.00000 0.23547 0.00000 0.00000 0.23547 0.00000 0.00000 0.00000 -0.47094 0.00000 0.00000 -0.47094 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66623E+00 :EFG003: EFG = 1.21767 *10**21 V / m**2 V20 TOT/SRF= 1.05453 -0.05373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60883 0.00000 0.00000 -0.60883 0.00000 0.00000 0.00000 -0.60883 0.00000 0.00000 -0.60883 0.00000 0.00000 0.00000 1.21767 0.00000 0.00000 1.21767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10420E+00 :EFG004: EFG = 1.11725 *10**21 V / m**2 V20 TOT/SRF= 0.96756 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55862 0.00000 0.00000 -0.55862 0.00000 0.00000 0.00000 -0.55862 0.00000 0.00000 -0.55862 0.00000 0.00000 0.00000 1.11725 0.00000 0.00000 1.11725 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.448 0.000 0.000 448.448 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 921.110 0.000 0.000 921.110 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680329E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680329E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812404E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812404E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747103E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747103E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125218E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125218E-02 :DEN : DENSITY INTEGRALS = -15949.682424 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22509 -0.39658 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61759 0.22509 -0.84268 v5,v5c,v5x -1.21109 -0.39658 -0.81451 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00383 -0.64521 v5,v5c,v5x 0.35862 1.00383 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3185532 -3.3185532 -3.3134479 -3.3134479 -3.3046830 :EIG00006: -3.3035354 -1.6915026 -1.6740629 -0.7678883 -0.6602726 :EIG00011: -0.5031829 -0.5031829 -0.4784847 -0.4681585 -0.4681585 :EIG00016: -0.3797915 -0.2203044 -0.1125571 0.2689861 0.3085611 :EIG00021: 0.3146742 0.3306276 0.3306276 0.3435668 0.3435668 :EIG00026: 0.3573188 0.4009383 0.4064569 0.4064569 0.4521845 :EIG00031: 0.4521845 0.5172341 0.5503965 0.5810432 0.5852085 :EIG00036: 0.5852085 0.6051784 0.7367755 0.7877204 0.8007195 :EIG00041: 0.8007195 0.8124432 0.8751133 0.8801271 0.8893055 :EIG00046: 0.8893055 0.8988184 0.8988184 0.9006355 0.9022776 :EIG00051: 0.9106494 0.9106494 0.9147765 0.9194359 0.9240099 :EIG00056: 0.9240099 0.9550573 0.9734639 1.0000801 1.0323736 :EIG00061: 1.0557550 1.0892330 1.1239722 1.1239722 1.1247801 :EIG00066: 1.1299857 1.1299857 1.2249215 1.2981254 1.2981254 :EIG00071: 1.3102006 1.3895744 1.4508781 1.4508781 1.4802503 :EIG00076: 1.5034413 1.5182854 1.5730679 1.6779748 1.6779748 :EIG00081: 1.7019616 1.7509485 1.7509485 1.9063595 1.9476959 :EIG00086: 1.9476959 1.9626681 1.9910199 1.9910199 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383779 0.448775 2.00000000 :BAN00029: 29 0.400962 0.452704 2.00000000 :BAN00030: 30 0.424940 0.462945 2.00000000 :BAN00031: 31 0.452185 0.478056 2.00000000 :BAN00032: 32 0.464637 0.523150 2.00000000 :BAN00033: 33 0.491661 0.550397 2.00000000 :BAN00034: 34 0.493138 0.585647 1.99845928 :BAN00035: 35 0.521312 0.585647 1.99702845 :BAN00036: 36 0.530567 0.599415 1.77819053 :BAN00037: 37 0.550741 0.708110 0.12087450 :BAN00038: 38 0.552237 0.738352 0.10544724 :BAN00039: 39 0.627805 0.788787 0.00000000 :BAN00040: 40 0.628230 0.800720 0.00000000 :BAN00041: 41 0.791713 0.876857 0.00000000 :BAN00042: 42 0.812443 0.878048 0.00000000 :BAN00043: 43 0.856667 0.884053 0.00000000 Energy to separate low and high energystates: 0.16503 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08384 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65459 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868092 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1094 0.0247 2.0966 4.2800 0.0000 1.2484 1.2975 1.0872 2.4764 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3173 0.4107 6.0190 0.5064 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.720097 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906817 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0983 0.0102 0.5637 1.1244 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4308 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4131 1.6703 0.4121 0.0970 0.5001 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.380219 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418942 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3254 0.0161 0.3699 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.303070 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446375 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2883 0.3484 0.3605 0.3464 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.124106 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.382980960 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1667066448 = 26.1119162723 sum_i Sigma_oo(i)*n(i)/2= 81.5307117694 *n/2= 81.5332232831 :EORB -0.641866163184 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212470987 Ry :2S 001: 2S -59.140088988 Ry :2PP001: 2P* -50.842030419 Ry :2P 001: 2P -49.924629626 Ry :3S 001: 3S -5.805484209 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.527 0.000 0.000 -399.527 :1S 002: 1S -152.080470705 Ry :2S 002: 2S -11.709651365 Ry :2PP002: 2P* -8.115023724 Ry :2P 002: 2P -8.047708401 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507829444 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 793.552 0.000 0.000 -793.552 :1S 004: 1S -2844.631914666 Ry :2S 004: 2S -451.616113632 Ry :2PP004: 2P* -425.830414095 Ry :2P 004: 2P -395.465064030 Ry :3S 004: 3S -95.621032316 Ry :3PP004: 3P* -84.755068862 Ry :3P 004: 3P -78.836588394 Ry :3DD004: 3D* -59.814737694 Ry :3D 004: 3D -58.548580599 Ry :4S 004: 4S -18.327189419 Ry :4PP004: 4P* -14.330400806 Ry :4P 004: 4P -13.072663956 Ry :4DD004: 4D* -6.524324273 Ry :4D 004: 4D -6.306221677 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198975 0.000000 14883.118585 14889.317560 :RTO002: 2 12.228890 0.000000 2355.949969 2368.178859 :RTO003: 3 15.205257 0.000000 304.047067 319.252324 :RTO004: 4 321.399195 0.000000 350518.775099 350840.174295 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195131 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665656 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058862 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189420 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435711 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7305910 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666016 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056955 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189183 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434891 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001160 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002083 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000270 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001475 :DIS : CHARGE DISTANCE ( 0.0002083 for atom 2 spin 1) 0.0001247 :BIG check (qbig,qrms,qtot) 0.694D-04 0.996D-04 0.125D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73584 DISTAN 0.0001411 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0001143 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.281D+01 :INFO : Number of Memory Steps 8 Skipping 365 :INFO : Reduction 0.8699 Expected 0.4025 Next 0.3104 All 0.8356 :INFO : Bounds 0.200D+00 0.200D+00 0.322D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.810 RED 0.870 PRED 0.403 NEXT 0.310 :INFO : DMIXM and Projections 0.200D+00 0.310D+00 :DIRP : |BROYD|= 0.427D-03 |PRATT|= 0.298D-03 ANGLE= 51.7 DEGREES :DIRB : |BROYD|= 0.134D-02 |PRATT|= 0.100D-02 ANGLE= 37.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7307636 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665915 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056846 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189008 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434413 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551364 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.921 0.000 0.000 48.921 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.558 0.000 0.000 127.558 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.921 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.558 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.921000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.558000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE761:761. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51514E+00 :EFG001: EFG = 1.57844 *10**21 V / m**2 V20 TOT/SRF= 1.36697 -0.07420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78922 0.00000 0.00000 -0.78922 0.00000 0.00000 0.00000 -0.78922 0.00000 0.00000 -0.78922 0.00000 0.00000 0.00000 1.57844 0.00000 0.00000 1.57844 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46789 *10**21 V / m**2 V20 TOT/SRF= -0.40521 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23395 0.00000 0.00000 0.23395 0.00000 0.00000 0.00000 0.23395 0.00000 0.00000 0.23395 0.00000 0.00000 0.00000 -0.46789 0.00000 0.00000 -0.46789 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66621E+00 :EFG003: EFG = 1.22105 *10**21 V / m**2 V20 TOT/SRF= 1.05746 -0.05373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61052 0.00000 0.00000 -0.61052 0.00000 0.00000 0.00000 -0.61052 0.00000 0.00000 -0.61052 0.00000 0.00000 0.00000 1.22105 0.00000 0.00000 1.22105 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10419E+00 :EFG004: EFG = 1.12357 *10**21 V / m**2 V20 TOT/SRF= 0.97304 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56178 0.00000 0.00000 -0.56178 0.00000 0.00000 0.00000 -0.56178 0.00000 0.00000 -0.56178 0.00000 0.00000 0.00000 1.12357 0.00000 0.00000 1.12357 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.553 0.000 0.000 448.553 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.109 0.000 0.000 920.109 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679006E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679006E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813963E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813963E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747769E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6747769E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125445E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125445E-02 :DEN : DENSITY INTEGRALS = -15949.673807 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22506 -0.39657 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61762 0.22506 -0.84268 v5,v5c,v5x -1.21109 -0.39657 -0.81452 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35863 1.00384 -0.64521 v5,v5c,v5x 0.35863 1.00384 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3185742 -3.3185742 -3.3134689 -3.3134689 -3.3047066 :EIG00006: -3.3035590 -1.6915328 -1.6740932 -0.7679086 -0.6602922 :EIG00011: -0.5032071 -0.5032071 -0.4785095 -0.4681830 -0.4681830 :EIG00016: -0.3798123 -0.2203043 -0.1125507 0.2689770 0.3085628 :EIG00021: 0.3146552 0.3306122 0.3306122 0.3435609 0.3435609 :EIG00026: 0.3573082 0.4009236 0.4064540 0.4064540 0.4521665 :EIG00031: 0.4521665 0.5172193 0.5503796 0.5810351 0.5851952 :EIG00036: 0.5851952 0.6051589 0.7367740 0.7877083 0.8007152 :EIG00041: 0.8007152 0.8124246 0.8751041 0.8800816 0.8892622 :EIG00046: 0.8892622 0.8987772 0.8987772 0.9005942 0.9022435 :EIG00051: 0.9106034 0.9106034 0.9147693 0.9193941 0.9239631 :EIG00056: 0.9239631 0.9550441 0.9734248 1.0000633 1.0323464 :EIG00061: 1.0557370 1.0892215 1.1239664 1.1239664 1.1247744 :EIG00066: 1.1299711 1.1299711 1.2249163 1.2981185 1.2981185 :EIG00071: 1.3101889 1.3895698 1.4508733 1.4508733 1.4802483 :EIG00076: 1.5034454 1.5182893 1.5730661 1.6779703 1.6779703 :EIG00081: 1.7019589 1.7509417 1.7509417 1.9063533 1.9476950 :EIG00086: 1.9476950 1.9626659 1.9910164 1.9910164 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383764 0.448766 2.00000000 :BAN00029: 29 0.400947 0.452686 2.00000000 :BAN00030: 30 0.424924 0.462931 2.00000000 :BAN00031: 31 0.452166 0.478041 2.00000000 :BAN00032: 32 0.464624 0.523134 2.00000000 :BAN00033: 33 0.491655 0.550380 2.00000000 :BAN00034: 34 0.493122 0.585634 1.99846730 :BAN00035: 35 0.521297 0.585634 1.99704686 :BAN00036: 36 0.530555 0.599408 1.77817960 :BAN00037: 37 0.550734 0.708104 0.12086949 :BAN00038: 38 0.552228 0.738349 0.10543676 :BAN00039: 39 0.627788 0.788780 0.00000000 :BAN00040: 40 0.628212 0.800715 0.00000000 :BAN00041: 41 0.791707 0.876814 0.00000000 :BAN00042: 42 0.812425 0.878011 0.00000000 :BAN00043: 43 0.856638 0.884018 0.00000000 Energy to separate low and high energystates: 0.16503 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08383 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65458 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868253 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1096 0.0247 2.0966 4.2800 0.0000 1.2484 1.2975 1.0872 2.4765 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3173 0.4107 6.0192 0.5063 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.718995 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906747 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1244 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4308 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4131 1.6702 0.4121 0.0969 0.5001 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.379793 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418946 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3699 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.302513 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446409 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2882 0.3483 0.3605 0.3464 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.124968 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384117706 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1667066448 = 26.1119162723 sum_i Sigma_oo(i)*n(i)/2= 81.5307117694 *n/2= 81.5332232831 :EORB -0.641866163184 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212504476 Ry :2S 001: 2S -59.140124294 Ry :2PP001: 2P* -50.842065898 Ry :2P 001: 2P -49.924665083 Ry :3S 001: 3S -5.805507064 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.566 0.000 0.000 -399.566 :1S 002: 1S -152.080477309 Ry :2S 002: 2S -11.709652221 Ry :2PP002: 2P* -8.115025004 Ry :2P 002: 2P -8.047709651 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507839887 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.524 0.000 0.000 -792.524 :1S 004: 1S -2844.631998231 Ry :2S 004: 2S -451.616195484 Ry :2PP004: 2P* -425.830496252 Ry :2P 004: 2P -395.465146073 Ry :3S 004: 3S -95.621110193 Ry :3PP004: 3P* -84.755146990 Ry :3P 004: 3P -78.836666166 Ry :3DD004: 3D* -59.814816222 Ry :3D 004: 3D -58.548659024 Ry :4S 004: 4S -18.327252786 Ry :4PP004: 4P* -14.330463329 Ry :4P 004: 4P -13.072725382 Ry :4DD004: 4D* -6.524383243 Ry :4D 004: 4D -6.306280259 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199023 0.000000 14883.118745 14889.317768 :RTO002: 2 12.228832 0.000000 2355.950221 2368.179054 :RTO003: 3 15.205256 0.000000 304.047043 319.252299 :RTO004: 4 321.400862 0.000000 350518.776503 350840.177365 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7192541 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667269 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058165 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189459 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436052 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7307636 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665915 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056846 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189008 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434413 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001026 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001430 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000391 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001379 :DIS : CHARGE DISTANCE ( 0.0001430 for atom 2 spin 1) 0.0001056 :BIG check (qbig,qrms,qtot) 0.477D-04 0.802D-04 0.106D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73598 DISTAN 0.0001181 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0000881 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.284D+01 :INFO : Number of Memory Steps 8 Skipping 366 :INFO : Reduction 0.8044 Expected 0.3104 Next 0.2713 All 0.7767 :INFO : Bounds 0.258D+00 0.200D+00 0.369D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.840 RED 0.804 PRED 0.310 NEXT 0.271 :INFO : DMIXM and Projections 0.200D+00 0.271D+00 :DIRP : |BROYD|= 0.433D-03 |PRATT|= 0.252D-03 ANGLE= 50.4 DEGREES :DIRB : |BROYD|= 0.717D-03 |PRATT|= 0.780D-03 ANGLE= 54.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7307043 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666362 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056782 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188947 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434388 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551394 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.987 0.000 0.000 48.987 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.585 0.000 0.000 127.585 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.987 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.585 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.987000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.585000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE762:762. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51514E+00 :EFG001: EFG = 1.58458 *10**21 V / m**2 V20 TOT/SRF= 1.37229 -0.07419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79229 0.00000 0.00000 -0.79229 0.00000 0.00000 0.00000 -0.79229 0.00000 0.00000 -0.79229 0.00000 0.00000 0.00000 1.58458 0.00000 0.00000 1.58458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46600 *10**21 V / m**2 V20 TOT/SRF= -0.40356 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23300 0.00000 0.00000 0.23300 0.00000 0.00000 0.00000 0.23300 0.00000 0.00000 0.23300 0.00000 0.00000 0.00000 -0.46600 0.00000 0.00000 -0.46600 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66621E+00 :EFG003: EFG = 1.22370 *10**21 V / m**2 V20 TOT/SRF= 1.05976 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61185 0.00000 0.00000 -0.61185 0.00000 0.00000 0.00000 -0.61185 0.00000 0.00000 -0.61185 0.00000 0.00000 0.00000 1.22370 0.00000 0.00000 1.22370 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10419E+00 :EFG004: EFG = 1.12713 *10**21 V / m**2 V20 TOT/SRF= 0.97612 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56357 0.00000 0.00000 -0.56357 0.00000 0.00000 0.00000 -0.56357 0.00000 0.00000 -0.56357 0.00000 0.00000 0.00000 1.12713 0.00000 0.00000 1.12713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.529 0.000 0.000 448.529 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.716 0.000 0.000 918.716 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679404E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679404E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814316E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814316E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748129E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748129E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125546E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125546E-02 :DEN : DENSITY INTEGRALS = -15949.672460 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22505 -0.39655 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61764 0.22505 -0.84269 v5,v5c,v5x -1.21107 -0.39655 -0.81452 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00384 -0.64522 v5,v5c,v5x 0.35862 1.00384 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3185651 -3.3185651 -3.3134598 -3.3134598 -3.3047024 :EIG00006: -3.3035548 -1.6915380 -1.6740986 -0.7679119 -0.6602951 :EIG00011: -0.5032112 -0.5032112 -0.4785138 -0.4681874 -0.4681874 :EIG00016: -0.3798162 -0.2203081 -0.1125544 0.2689760 0.3085624 :EIG00021: 0.3146504 0.3306103 0.3306103 0.3435605 0.3435605 :EIG00026: 0.3573073 0.4009289 0.4064520 0.4064520 0.4521652 :EIG00031: 0.4521652 0.5172214 0.5503878 0.5810366 0.5851976 :EIG00036: 0.5851976 0.6051668 0.7367719 0.7877064 0.8007145 :EIG00041: 0.8007145 0.8124200 0.8751078 0.8800740 0.8892542 :EIG00046: 0.8892542 0.8987695 0.8987695 0.9005864 0.9022373 :EIG00051: 0.9105950 0.9105950 0.9147670 0.9193871 0.9239543 :EIG00056: 0.9239543 0.9550418 0.9734179 1.0000599 1.0323403 :EIG00061: 1.0557336 1.0892187 1.1239635 1.1239635 1.1247724 :EIG00066: 1.1299674 1.1299674 1.2249186 1.2981155 1.2981155 :EIG00071: 1.3101848 1.3895681 1.4508710 1.4508710 1.4802453 :EIG00076: 1.5034399 1.5182879 1.5730679 1.6779691 1.6779691 :EIG00081: 1.7019580 1.7509407 1.7509407 1.9063512 1.9476943 :EIG00086: 1.9476943 1.9626660 1.9910138 1.9910138 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383763 0.448766 2.00000000 :BAN00029: 29 0.400953 0.452683 2.00000000 :BAN00030: 30 0.424924 0.462934 2.00000000 :BAN00031: 31 0.452165 0.478045 2.00000000 :BAN00032: 32 0.464627 0.523136 2.00000000 :BAN00033: 33 0.491656 0.550388 2.00000000 :BAN00034: 34 0.493126 0.585636 1.99846594 :BAN00035: 35 0.521302 0.585636 1.99704415 :BAN00036: 36 0.530558 0.599409 1.77818646 :BAN00037: 37 0.550737 0.708105 0.12086752 :BAN00038: 38 0.552231 0.738348 0.10543592 :BAN00039: 39 0.627793 0.788779 0.00000000 :BAN00040: 40 0.628218 0.800714 0.00000000 :BAN00041: 41 0.791706 0.876807 0.00000000 :BAN00042: 42 0.812420 0.878006 0.00000000 :BAN00043: 43 0.856633 0.884011 0.00000000 Energy to separate low and high energystates: 0.16503 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08383 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65458 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868194 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1095 0.0247 2.0966 4.2800 0.0000 1.2484 1.2975 1.0872 2.4764 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3173 0.4107 6.0191 0.5063 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.718014 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906771 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0983 0.0102 0.5636 1.1244 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4308 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4131 1.6703 0.4121 0.0969 0.5001 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.379674 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418952 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0161 0.3699 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.302230 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446419 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2882 0.3483 0.3605 0.3464 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.125143 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384121252 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1667066448 = 26.1119162723 sum_i Sigma_oo(i)*n(i)/2= 81.5307117694 *n/2= 81.5332232831 :EORB -0.641866163184 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212513162 Ry :2S 001: 2S -59.140125969 Ry :2PP001: 2P* -50.842068704 Ry :2P 001: 2P -49.924667786 Ry :3S 001: 3S -5.805499303 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.528 0.000 0.000 -399.528 :1S 002: 1S -152.080499931 Ry :2S 002: 2S -11.709668195 Ry :2PP002: 2P* -8.115041518 Ry :2P 002: 2P -8.047726132 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507841794 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.180 0.000 0.000 -791.180 :1S 004: 1S -2844.632005876 Ry :2S 004: 2S -451.616204003 Ry :2PP004: 2P* -425.830504470 Ry :2P 004: 2P -395.465154389 Ry :3S 004: 3S -95.621121276 Ry :3PP004: 3P* -84.755157971 Ry :3P 004: 3P -78.836677220 Ry :3DD004: 3D* -59.814826982 Ry :3D 004: 3D -58.548669820 Ry :4S 004: 4S -18.327263356 Ry :4PP004: 4P* -14.330473831 Ry :4P 004: 4P -13.072735808 Ry :4DD004: 4D* -6.524393380 Ry :4D 004: 4D -6.306290359 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199024 0.000000 14883.118917 14889.317941 :RTO002: 2 12.228866 0.000000 2355.950406 2368.179272 :RTO003: 3 15.205266 0.000000 304.047035 319.252301 :RTO004: 4 321.401204 0.000000 350518.776112 350840.177317 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7192914 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666684 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058405 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189518 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436151 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7307043 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666362 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056782 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188947 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434388 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000328 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001597 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000448 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001289 :DIS : CHARGE DISTANCE ( 0.0001597 for atom 2 spin 1) 0.0000916 :BIG check (qbig,qrms,qtot) 0.532D-04 0.752D-04 0.916D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73654 DISTAN 0.0000965 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0000806 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.289D+01 :INFO : Number of Memory Steps 8 Skipping 367 :INFO : Reduction 0.8672 Expected 0.2713 Next 0.1878 All 0.9049 :INFO : Bounds 0.221D+00 0.200D+00 0.533D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.888 RED 0.867 PRED 0.271 NEXT 0.188 :INFO : DMIXM and Projections 0.200D+00 0.188D+00 :DIRP : |BROYD|= 0.305D-03 |PRATT|= 0.209D-03 ANGLE= 72.5 DEGREES :DIRB : |BROYD|= 0.511D-03 |PRATT|= 0.707D-03 ANGLE= 59.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7307652 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666389 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056716 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188833 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434236 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551381 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.001 0.000 0.000 49.001 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.536 0.000 0.000 127.536 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.001 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.536 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.001000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.536000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE763:763. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51514E+00 :EFG001: EFG = 1.58750 *10**21 V / m**2 V20 TOT/SRF= 1.37481 -0.07418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79375 0.00000 0.00000 -0.79375 0.00000 0.00000 0.00000 -0.79375 0.00000 0.00000 -0.79375 0.00000 0.00000 0.00000 1.58750 0.00000 0.00000 1.58750 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.46488 *10**21 V / m**2 V20 TOT/SRF= -0.40260 -0.05016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23244 0.00000 0.00000 0.23244 0.00000 0.00000 0.00000 0.23244 0.00000 0.00000 0.23244 0.00000 0.00000 0.00000 -0.46488 0.00000 0.00000 -0.46488 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66621E+00 :EFG003: EFG = 1.22468 *10**21 V / m**2 V20 TOT/SRF= 1.06061 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61234 0.00000 0.00000 -0.61234 0.00000 0.00000 0.00000 -0.61234 0.00000 0.00000 -0.61234 0.00000 0.00000 0.00000 1.22468 0.00000 0.00000 1.22468 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10420E+00 :EFG004: EFG = 1.12904 *10**21 V / m**2 V20 TOT/SRF= 0.97778 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56452 0.00000 0.00000 -0.56452 0.00000 0.00000 0.00000 -0.56452 0.00000 0.00000 -0.56452 0.00000 0.00000 0.00000 1.12904 0.00000 0.00000 1.12904 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.551 0.000 0.000 448.551 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.281 0.000 0.000 918.281 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679665E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679665E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814700E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814700E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748305E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748305E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125606E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125606E-02 :DEN : DENSITY INTEGRALS = -15949.670659 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22504 -0.39656 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61765 0.22504 -0.84269 v5,v5c,v5x -1.21108 -0.39656 -0.81452 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35863 1.00385 -0.64522 v5,v5c,v5x 0.35863 1.00385 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3185735 -3.3185735 -3.3134683 -3.3134683 -3.3047112 :EIG00006: -3.3035636 -1.6915413 -1.6741020 -0.7679142 -0.6602982 :EIG00011: -0.5032131 -0.5032131 -0.4785155 -0.4681894 -0.4681894 :EIG00016: -0.3798182 -0.2203077 -0.1125532 0.2689755 0.3085629 :EIG00021: 0.3146481 0.3306089 0.3306089 0.3435577 0.3435577 :EIG00026: 0.3573058 0.4009232 0.4064505 0.4064505 0.4521627 :EIG00031: 0.4521627 0.5172159 0.5503812 0.5810336 0.5851925 :EIG00036: 0.5851925 0.6051590 0.7367730 0.7877051 0.8007121 :EIG00041: 0.8007121 0.8124181 0.8751053 0.8800670 0.8892470 :EIG00046: 0.8892470 0.8987631 0.8987631 0.9005796 0.9022325 :EIG00051: 0.9105874 0.9105874 0.9147679 0.9193808 0.9239461 :EIG00056: 0.9239461 0.9550425 0.9734112 1.0000595 1.0323360 :EIG00061: 1.0557333 1.0892176 1.1239638 1.1239638 1.1247735 :EIG00066: 1.1299664 1.1299664 1.2249215 1.2981153 1.2981153 :EIG00071: 1.3101836 1.3895693 1.4508721 1.4508721 1.4802440 :EIG00076: 1.5034408 1.5182901 1.5730722 1.6779698 1.6779698 :EIG00081: 1.7019594 1.7509418 1.7509418 1.9063517 1.9476966 :EIG00086: 1.9476966 1.9626690 1.9910151 1.9910151 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383761 0.448764 2.00000000 :BAN00029: 29 0.400947 0.452680 2.00000000 :BAN00030: 30 0.424921 0.462929 2.00000000 :BAN00031: 31 0.452163 0.478040 2.00000000 :BAN00032: 32 0.464622 0.523130 2.00000000 :BAN00033: 33 0.491654 0.550381 2.00000000 :BAN00034: 34 0.493120 0.585631 1.99846884 :BAN00035: 35 0.521296 0.585631 1.99705080 :BAN00036: 36 0.530553 0.599406 1.77818453 :BAN00037: 37 0.550734 0.708103 0.12086474 :BAN00038: 38 0.552228 0.738349 0.10543109 :BAN00039: 39 0.627786 0.788777 0.00000000 :BAN00040: 40 0.628211 0.800712 0.00000000 :BAN00041: 41 0.791704 0.876800 0.00000000 :BAN00042: 42 0.812418 0.878001 0.00000000 :BAN00043: 43 0.856629 0.884005 0.00000000 Energy to separate low and high energystates: 0.16503 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08383 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65458 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868259 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1096 0.0247 2.0966 4.2800 0.0000 1.2484 1.2975 1.0872 2.4765 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3173 0.4107 6.0192 0.5063 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.717637 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906754 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1244 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4308 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4131 1.6702 0.4121 0.0969 0.5001 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.379491 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418961 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0161 0.3699 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.302085 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446419 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2882 0.3483 0.3605 0.3464 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.125432 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384368567 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1667066448 = 26.1119162723 sum_i Sigma_oo(i)*n(i)/2= 81.5307117694 *n/2= 81.5332232831 :EORB -0.641866163184 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212533390 Ry :2S 001: 2S -59.140144149 Ry :2PP001: 2P* -50.842087352 Ry :2P 001: 2P -49.924686390 Ry :3S 001: 3S -5.805508302 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.540 0.000 0.000 -399.540 :1S 002: 1S -152.080504974 Ry :2S 002: 2S -11.709671711 Ry :2PP002: 2P* -8.115045154 Ry :2P 002: 2P -8.047729757 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507849096 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.742 0.000 0.000 -790.742 :1S 004: 1S -2844.632014854 Ry :2S 004: 2S -451.616214201 Ry :2PP004: 2P* -425.830514344 Ry :2P 004: 2P -395.465164374 Ry :3S 004: 3S -95.621134028 Ry :3PP004: 3P* -84.755170618 Ry :3P 004: 3P -78.836689941 Ry :3DD004: 3D* -59.814839419 Ry :3D 004: 3D -58.548682291 Ry :4S 004: 4S -18.327275086 Ry :4PP004: 4P* -14.330485394 Ry :4P 004: 4P -13.072747185 Ry :4DD004: 4D* -6.524404216 Ry :4D 004: 4D -6.306301118 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199038 0.000000 14883.119095 14889.318133 :RTO002: 2 12.228867 0.000000 2355.950495 2368.179363 :RTO003: 3 15.205292 0.000000 304.047033 319.252326 :RTO004: 4 321.401623 0.000000 350518.775899 350840.177522 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7191781 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667331 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058229 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189613 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436153 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7307652 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666389 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056716 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188833 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434236 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000733 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001445 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000584 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001358 :DIS : CHARGE DISTANCE ( 0.0001445 for atom 2 spin 1) 0.0001030 :BIG check (qbig,qrms,qtot) 0.482D-04 0.775D-04 0.103D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73702 DISTAN 0.0000914 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0000768 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.294D+01 :INFO : Number of Memory Steps 8 Skipping 368 :INFO : Reduction 0.9504 Expected 0.1878 Next 0.0896 All 0.9526 :INFO : Bounds 0.200D+00 0.200D+00 0.112D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.938 RED 0.950 PRED 0.188 NEXT 0.090 :INFO : DMIXM and Projections 0.200D+00 0.896D-01 :DIRP : |BROYD|= 0.380D-03 |PRATT|= 0.202D-03 ANGLE= 79.1 DEGREES :DIRB : |BROYD|= 0.732D-03 |PRATT|= 0.675D-03 ANGLE= 49.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7308104 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666367 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056734 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188725 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434121 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551396 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.011 0.000 0.000 49.011 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.539 0.000 0.000 127.539 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.011 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.539 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.011000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.539000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE764:764. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51514E+00 :EFG001: EFG = 1.58917 *10**21 V / m**2 V20 TOT/SRF= 1.37626 -0.07417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79458 0.00000 0.00000 -0.79458 0.00000 0.00000 0.00000 -0.79458 0.00000 0.00000 -0.79458 0.00000 0.00000 0.00000 1.58917 0.00000 0.00000 1.58917 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.46448 *10**21 V / m**2 V20 TOT/SRF= -0.40225 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23224 0.00000 0.00000 0.23224 0.00000 0.00000 0.00000 0.23224 0.00000 0.00000 0.23224 0.00000 0.00000 0.00000 -0.46448 0.00000 0.00000 -0.46448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66622E+00 :EFG003: EFG = 1.22448 *10**21 V / m**2 V20 TOT/SRF= 1.06043 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61224 0.00000 0.00000 -0.61224 0.00000 0.00000 0.00000 -0.61224 0.00000 0.00000 -0.61224 0.00000 0.00000 0.00000 1.22448 0.00000 0.00000 1.22448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10420E+00 :EFG004: EFG = 1.13054 *10**21 V / m**2 V20 TOT/SRF= 0.97908 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56527 0.00000 0.00000 -0.56527 0.00000 0.00000 0.00000 -0.56527 0.00000 0.00000 -0.56527 0.00000 0.00000 0.00000 1.13054 0.00000 0.00000 1.13054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.616 0.000 0.000 448.616 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.399 0.000 0.000 918.399 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680775E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680775E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815177E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815177E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748356E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748356E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125593E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125593E-02 :DEN : DENSITY INTEGRALS = -15949.672067 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22504 -0.39657 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61766 0.22504 -0.84270 v5,v5c,v5x -1.21109 -0.39657 -0.81452 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35864 1.00386 -0.64522 v5,v5c,v5x 0.35864 1.00386 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3185699 -3.3185699 -3.3134646 -3.3134646 -3.3047065 :EIG00006: -3.3035589 -1.6915375 -1.6740982 -0.7679110 -0.6602958 :EIG00011: -0.5032090 -0.5032090 -0.4785111 -0.4681854 -0.4681854 :EIG00016: -0.3798143 -0.2203022 -0.1125468 0.2689804 0.3085688 :EIG00021: 0.3146516 0.3306122 0.3306122 0.3435621 0.3435621 :EIG00026: 0.3573102 0.4009260 0.4064552 0.4064552 0.4521654 :EIG00031: 0.4521654 0.5172194 0.5503850 0.5810383 0.5851967 :EIG00036: 0.5851967 0.6051615 0.7367790 0.7877095 0.8007174 :EIG00041: 0.8007174 0.8124223 0.8751110 0.8800705 0.8892504 :EIG00046: 0.8892504 0.8987669 0.8987669 0.9005832 0.9022373 :EIG00051: 0.9105911 0.9105911 0.9147738 0.9193852 0.9239493 :EIG00056: 0.9239493 0.9550474 0.9734148 1.0000648 1.0323401 :EIG00061: 1.0557382 1.0892215 1.1239684 1.1239684 1.1247794 :EIG00066: 1.1299705 1.1299705 1.2249285 1.2981200 1.2981200 :EIG00071: 1.3101874 1.3895749 1.4508777 1.4508777 1.4802486 :EIG00076: 1.5034458 1.5182967 1.5730800 1.6779750 1.6779750 :EIG00081: 1.7019651 1.7509476 1.7509476 1.9063564 1.9477028 :EIG00086: 1.9477028 1.9626757 1.9910207 1.9910207 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383764 0.448768 2.00000000 :BAN00029: 29 0.400950 0.452684 2.00000000 :BAN00030: 30 0.424925 0.462932 2.00000000 :BAN00031: 31 0.452165 0.478043 2.00000000 :BAN00032: 32 0.464626 0.523134 2.00000000 :BAN00033: 33 0.491659 0.550385 2.00000000 :BAN00034: 34 0.493124 0.585635 1.99846982 :BAN00035: 35 0.521300 0.585635 1.99705292 :BAN00036: 36 0.530558 0.599411 1.77818118 :BAN00037: 37 0.550738 0.708108 0.12086515 :BAN00038: 38 0.552233 0.738354 0.10543094 :BAN00039: 39 0.627789 0.788782 0.00000000 :BAN00040: 40 0.628214 0.800717 0.00000000 :BAN00041: 41 0.791709 0.876803 0.00000000 :BAN00042: 42 0.812422 0.878005 0.00000000 :BAN00043: 43 0.856633 0.884009 0.00000000 Energy to separate low and high energystates: 0.16503 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08383 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65458 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868275 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1096 0.0247 2.0966 4.2800 0.0000 1.2484 1.2975 1.0872 2.4765 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3173 0.4107 6.0192 0.5063 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.717929 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906743 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1244 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4307 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4131 1.6702 0.4121 0.0969 0.5001 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.379387 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418969 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0161 0.3699 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.302094 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446418 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2882 0.3483 0.3605 0.3464 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.125633 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384076647 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1667066448 = 26.1119162723 sum_i Sigma_oo(i)*n(i)/2= 81.5307117694 *n/2= 81.5332232831 :EORB -0.641866163184 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212521013 Ry :2S 001: 2S -59.140135675 Ry :2PP001: 2P* -50.842078384 Ry :2P 001: 2P -49.924677466 Ry :3S 001: 3S -5.805504166 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.616 0.000 0.000 -399.616 :1S 002: 1S -152.080489868 Ry :2S 002: 2S -11.709661956 Ry :2PP002: 2P* -8.115034943 Ry :2P 002: 2P -8.047719563 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507848426 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.840 0.000 0.000 -790.840 :1S 004: 1S -2844.632000083 Ry :2S 004: 2S -451.616201749 Ry :2PP004: 2P* -425.830501358 Ry :2P 004: 2P -395.465151575 Ry :3S 004: 3S -95.621126360 Ry :3PP004: 3P* -84.755162717 Ry :3P 004: 3P -78.836682271 Ry :3DD004: 3D* -59.814831101 Ry :3D 004: 3D -58.548674057 Ry :4S 004: 4S -18.327271387 Ry :4PP004: 4P* -14.330481763 Ry :4P 004: 4P -13.072743690 Ry :4DD004: 4D* -6.524400848 Ry :4D 004: 4D -6.306297784 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199066 0.000000 14883.118966 14889.318032 :RTO002: 2 12.228841 0.000000 2355.950506 2368.179347 :RTO003: 3 15.205310 0.000000 304.047031 319.252340 :RTO004: 4 321.401727 0.000000 350518.775085 350840.176812 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7191550 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667487 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058125 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189690 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436139 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7308104 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666367 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056734 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188725 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434121 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000839 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001315 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000724 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001432 :DIS : CHARGE DISTANCE ( 0.0001432 for atom 4 spin 1) 0.0001077 :BIG check (qbig,qrms,qtot) 0.477D-04 0.791D-04 0.108D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73764 DISTAN 0.0000919 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0000664 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.296D+01 :INFO : Number of Memory Steps 8 Skipping 369 :INFO : Reduction 0.9379 Expected 0.0896 Next 0.0688 All 0.8784 :INFO : Bounds 0.228D+00 0.200D+00 0.145D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.965 RED 0.938 PRED 0.090 NEXT 0.069 :INFO : DMIXM and Projections 0.200D+00 0.688D-01 :DIRP : |BROYD|= 0.135D-03 |PRATT|= 0.205D-03 ANGLE= 99.0 DEGREES :DIRB : |BROYD|= 0.296D-03 |PRATT|= 0.593D-03 ANGLE= 68.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7308704 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666252 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056716 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188672 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434009 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551403 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.000 0.000 0.000 49.000 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.559 0.000 0.000 127.559 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.000 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.559 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.559000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE765:765. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51514E+00 :EFG001: EFG = 1.58907 *10**21 V / m**2 V20 TOT/SRF= 1.37617 -0.07417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79453 0.00000 0.00000 -0.79453 0.00000 0.00000 0.00000 -0.79453 0.00000 0.00000 -0.79453 0.00000 0.00000 0.00000 1.58907 0.00000 0.00000 1.58907 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.46487 *10**21 V / m**2 V20 TOT/SRF= -0.40259 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23243 0.00000 0.00000 0.23243 0.00000 0.00000 0.00000 0.23243 0.00000 0.00000 0.23243 0.00000 0.00000 0.00000 -0.46487 0.00000 0.00000 -0.46487 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66622E+00 :EFG003: EFG = 1.22409 *10**21 V / m**2 V20 TOT/SRF= 1.06009 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61204 0.00000 0.00000 -0.61204 0.00000 0.00000 0.00000 -0.61204 0.00000 0.00000 -0.61204 0.00000 0.00000 0.00000 1.22409 0.00000 0.00000 1.22409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10421E+00 :EFG004: EFG = 1.13040 *10**21 V / m**2 V20 TOT/SRF= 0.97896 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56520 0.00000 0.00000 -0.56520 0.00000 0.00000 0.00000 -0.56520 0.00000 0.00000 -0.56520 0.00000 0.00000 0.00000 1.13040 0.00000 0.00000 1.13040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.652 0.000 0.000 448.652 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.583 0.000 0.000 918.583 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681252E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681252E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815236E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815236E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748329E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748329E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125592E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125592E-02 :DEN : DENSITY INTEGRALS = -15949.671541 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22503 -0.39658 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61766 0.22503 -0.84270 v5,v5c,v5x -1.21110 -0.39658 -0.81452 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35864 1.00387 -0.64523 v5,v5c,v5x 0.35864 1.00387 -0.64523 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3185731 -3.3185731 -3.3134678 -3.3134678 -3.3047098 :EIG00006: -3.3035622 -1.6915382 -1.6740990 -0.7679102 -0.6602950 :EIG00011: -0.5032090 -0.5032090 -0.4785108 -0.4681854 -0.4681854 :EIG00016: -0.3798137 -0.2202992 -0.1125433 0.2689824 0.3085711 :EIG00021: 0.3146531 0.3306132 0.3306132 0.3435628 0.3435628 :EIG00026: 0.3573117 0.4009248 0.4064570 0.4064570 0.4521659 :EIG00031: 0.4521659 0.5172178 0.5503830 0.5810381 0.5851959 :EIG00036: 0.5851959 0.6051587 0.7367816 0.7877096 0.8007183 :EIG00041: 0.8007183 0.8124222 0.8751114 0.8800680 0.8892478 :EIG00046: 0.8892478 0.8987645 0.8987645 0.9005807 0.9022360 :EIG00051: 0.9105883 0.9105883 0.9147760 0.9193831 0.9239463 :EIG00056: 0.9239463 0.9550487 0.9734127 1.0000660 1.0323395 :EIG00061: 1.0557392 1.0892226 1.1239705 1.1239705 1.1247819 :EIG00066: 1.1299717 1.1299717 1.2249309 1.2981217 1.2981217 :EIG00071: 1.3101887 1.3895772 1.4508802 1.4508802 1.4802505 :EIG00076: 1.5034490 1.5183002 1.5730830 1.6779770 1.6779770 :EIG00081: 1.7019677 1.7509498 1.7509498 1.9063582 1.9477056 :EIG00086: 1.9477056 1.9626787 1.9910231 1.9910231 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383765 0.448769 2.00000000 :BAN00029: 29 0.400949 0.452685 2.00000000 :BAN00030: 30 0.424925 0.462931 2.00000000 :BAN00031: 31 0.452166 0.478041 2.00000000 :BAN00032: 32 0.464625 0.523132 2.00000000 :BAN00033: 33 0.491660 0.550383 2.00000000 :BAN00034: 34 0.493123 0.585635 1.99847107 :BAN00035: 35 0.521298 0.585635 1.99705566 :BAN00036: 36 0.530557 0.599411 1.77818169 :BAN00037: 37 0.550739 0.708109 0.12086353 :BAN00038: 38 0.552232 0.738357 0.10542804 :BAN00039: 39 0.627787 0.788782 0.00000000 :BAN00040: 40 0.628212 0.800718 0.00000000 :BAN00041: 41 0.791710 0.876801 0.00000000 :BAN00042: 42 0.812422 0.878004 0.00000000 :BAN00043: 43 0.856631 0.884007 0.00000000 Energy to separate low and high energystates: 0.16504 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08383 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65458 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868313 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1097 0.0246 2.0966 4.2800 0.0000 1.2484 1.2975 1.0872 2.4765 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3173 0.4107 6.0193 0.5063 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.717756 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906729 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1244 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4307 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4131 1.6702 0.4121 0.0969 0.5001 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.379303 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418970 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3253 0.0161 0.3699 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.302119 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446420 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2882 0.3483 0.3605 0.3464 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.125677 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384081249 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1667066448 = 26.1119162723 sum_i Sigma_oo(i)*n(i)/2= 81.5307117694 *n/2= 81.5332232831 :EORB -0.641866163184 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212524446 Ry :2S 001: 2S -59.140140069 Ry :2PP001: 2P* -50.842082670 Ry :2P 001: 2P -49.924681762 Ry :3S 001: 3S -5.805507635 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.656 0.000 0.000 -399.656 :1S 002: 1S -152.080484131 Ry :2S 002: 2S -11.709657285 Ry :2PP002: 2P* -8.115030179 Ry :2P 002: 2P -8.047714803 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507849328 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.009 0.000 0.000 -791.009 :1S 004: 1S -2844.632005982 Ry :2S 004: 2S -451.616207899 Ry :2PP004: 2P* -425.830507456 Ry :2P 004: 2P -395.465157692 Ry :3S 004: 3S -95.621132809 Ry :3PP004: 3P* -84.755169156 Ry :3P 004: 3P -78.836688708 Ry :3DD004: 3D* -59.814837519 Ry :3D 004: 3D -58.548680477 Ry :4S 004: 4S -18.327276739 Ry :4PP004: 4P* -14.330487000 Ry :4P 004: 4P -13.072748792 Ry :4DD004: 4D* -6.524405616 Ry :4D 004: 4D -6.306302501 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199072 0.000000 14883.118988 14889.318060 :RTO002: 2 12.228828 0.000000 2355.950496 2368.179324 :RTO003: 3 15.205318 0.000000 304.047031 319.252349 :RTO004: 4 321.401968 0.000000 350518.775197 350840.177165 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7191010 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667874 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057979 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189698 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436160 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7308704 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666252 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056716 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188672 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434009 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001246 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001200 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000770 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001526 :DIS : CHARGE DISTANCE ( 0.0001526 for atom 4 spin 1) 0.0001186 :BIG check (qbig,qrms,qtot) 0.509D-04 0.860D-04 0.119D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73781 DISTAN 0.0000951 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0000667 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.308D+01 :INFO : Number of Memory Steps 8 Skipping 370 :INFO : Reduction 1.0197 Expected 0.0688 Next 0.1507 All 1.0087 :INFO : Bounds 0.200D+00 0.200D+00 0.663D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.081 RED 1.020 PRED 0.069 NEXT 0.151 :INFO : DMIXM and Projections 0.200D+00 0.151D+00 :DIRP : |BROYD|= 0.808D-03 |PRATT|= 0.220D-03 ANGLE= 95.0 DEGREES :DIRB : |BROYD|= 0.210D-02 |PRATT|= 0.601D-03 ANGLE= 69.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7312294 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665725 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056591 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188256 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433282 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551414 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.996 0.000 0.000 48.996 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.574 0.000 0.000 127.574 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.996 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.574 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.996000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.574000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE766:766. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51515E+00 :EFG001: EFG = 1.59177 *10**21 V / m**2 V20 TOT/SRF= 1.37852 -0.07414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79589 0.00000 0.00000 -0.79589 0.00000 0.00000 0.00000 -0.79589 0.00000 0.00000 -0.79589 0.00000 0.00000 0.00000 1.59177 0.00000 0.00000 1.59177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33865E+00 :EFG002: EFG = -0.46778 *10**21 V / m**2 V20 TOT/SRF= -0.40511 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23389 0.00000 0.00000 0.23389 0.00000 0.00000 0.00000 0.23389 0.00000 0.00000 0.23389 0.00000 0.00000 0.00000 -0.46778 0.00000 0.00000 -0.46778 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66623E+00 :EFG003: EFG = 1.22303 *10**21 V / m**2 V20 TOT/SRF= 1.05917 -0.05373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61151 0.00000 0.00000 -0.61151 0.00000 0.00000 0.00000 -0.61151 0.00000 0.00000 -0.61151 0.00000 0.00000 0.00000 1.22303 0.00000 0.00000 1.22303 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.13048 *10**21 V / m**2 V20 TOT/SRF= 0.97902 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56524 0.00000 0.00000 -0.56524 0.00000 0.00000 0.00000 -0.56524 0.00000 0.00000 -0.56524 0.00000 0.00000 0.00000 1.13048 0.00000 0.00000 1.13048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.018 0.000 0.000 449.018 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.081 0.000 0.000 919.081 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685149E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4685149E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815519E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815519E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748331E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748331E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125651E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125651E-02 :DEN : DENSITY INTEGRALS = -15949.666863 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22501 -0.39663 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61770 0.22501 -0.84271 v5,v5c,v5x -1.21115 -0.39663 -0.81451 :VZERY:v0,v0c,v0x -0.76721 0.00000 -0.76721 v5,v5c,v5x -0.76721 0.00000 -0.76721 :VZERX:v0,v0c,v0x 0.35867 1.00391 -0.64524 v5,v5c,v5x 0.35867 1.00391 -0.64524 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3185826 -3.3185826 -3.3134774 -3.3134774 -3.3047272 :EIG00006: -3.3035796 -1.6915482 -1.6741093 -0.7679123 -0.6602980 :EIG00011: -0.5032134 -0.5032134 -0.4785142 -0.4681905 -0.4681905 :EIG00016: -0.3798157 -0.2202847 -0.1125237 0.2689920 0.3085868 :EIG00021: 0.3146551 0.3306135 0.3306135 0.3435666 0.3435666 :EIG00026: 0.3573190 0.4009224 0.4064653 0.4064653 0.4521625 :EIG00031: 0.4521625 0.5172097 0.5503793 0.5810401 0.5851932 :EIG00036: 0.5851932 0.6051502 0.7367967 0.7877083 0.8007252 :EIG00041: 0.8007252 0.8124165 0.8751170 0.8800441 0.8892236 :EIG00046: 0.8892236 0.8987420 0.8987420 0.9005570 0.9022216 :EIG00051: 0.9105623 0.9105623 0.9147850 0.9193628 0.9239190 :EIG00056: 0.9239190 0.9550541 0.9733917 1.0000699 1.0323286 :EIG00061: 1.0557423 1.0892256 1.1239807 1.1239807 1.1247954 :EIG00066: 1.1299740 1.1299740 1.2249447 1.2981292 1.2981292 :EIG00071: 1.3101913 1.3895884 1.4508931 1.4508931 1.4802606 :EIG00076: 1.5034646 1.5183220 1.5731006 1.6779872 1.6779872 :EIG00081: 1.7019802 1.7509606 1.7509606 1.9063667 1.9477217 :EIG00086: 1.9477217 1.9626939 1.9910344 1.9910344 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383764 0.448773 2.00000000 :BAN00029: 29 0.400946 0.452685 2.00000000 :BAN00030: 30 0.424924 0.462927 2.00000000 :BAN00031: 31 0.452162 0.478037 2.00000000 :BAN00032: 32 0.464622 0.523123 2.00000000 :BAN00033: 33 0.491666 0.550379 2.00000000 :BAN00034: 34 0.493117 0.585632 1.99847948 :BAN00035: 35 0.521293 0.585632 1.99707488 :BAN00036: 36 0.530555 0.599416 1.77818229 :BAN00037: 37 0.550745 0.708116 0.12085332 :BAN00038: 38 0.552236 0.738371 0.10541003 :BAN00039: 39 0.627779 0.788787 0.00000000 :BAN00040: 40 0.628204 0.800725 0.00000000 :BAN00041: 41 0.791716 0.876779 0.00000000 :BAN00042: 42 0.812417 0.877987 0.00000000 :BAN00043: 43 0.856617 0.883988 0.00000000 Energy to separate low and high energystates: 0.16505 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08383 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65458 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868502 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1098 0.0246 2.0966 4.2800 0.0000 1.2485 1.2975 1.0872 2.4766 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3173 0.4107 6.0194 0.5063 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.715036 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906651 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1244 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4307 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4131 1.6702 0.4121 0.0969 0.5001 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.378585 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418991 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3116 0.3254 0.0161 0.3699 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.302099 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446439 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7158 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3484 0.3605 0.3464 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.126018 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.384180869 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1667066448 = 26.1119162723 sum_i Sigma_oo(i)*n(i)/2= 81.5307117694 *n/2= 81.5332232831 :EORB -0.641866163184 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212539833 Ry :2S 001: 2S -59.140157054 Ry :2PP001: 2P* -50.842099518 Ry :2P 001: 2P -49.924698621 Ry :3S 001: 3S -5.805520613 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.020 0.000 0.000 -400.020 :1S 002: 1S -152.080463253 Ry :2S 002: 2S -11.709635882 Ry :2PP002: 2P* -8.115008762 Ry :2P 002: 2P -8.047693382 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507865731 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.434 0.000 0.000 -791.434 :1S 004: 1S -2844.632061410 Ry :2S 004: 2S -451.616263786 Ry :2PP004: 2P* -425.830563248 Ry :2P 004: 2P -395.465213518 Ry :3S 004: 3S -95.621188359 Ry :3PP004: 3P* -84.755224762 Ry :3P 004: 3P -78.836744164 Ry :3DD004: 3D* -59.814893199 Ry :3D 004: 3D -58.548736124 Ry :4S 004: 4S -18.327321531 Ry :4PP004: 4P* -14.330530906 Ry :4P 004: 4P -13.072791612 Ry :4DD004: 4D* -6.524445869 Ry :4D 004: 4D -6.306342364 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199132 0.000000 14883.119074 14889.318206 :RTO002: 2 12.228750 0.000000 2355.950525 2368.179275 :RTO003: 3 15.205389 0.000000 304.047034 319.252423 :RTO004: 4 321.403696 0.000000 350518.776442 350840.180138 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7188004 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669760 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057201 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189908 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436347 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7312294 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8665725 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056591 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188256 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433282 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003132 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000576 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001255 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002191 :DIS : CHARGE DISTANCE ( 0.0003132 for atom 1 spin 1) 0.0001789 :BIG check (qbig,qrms,qtot) 0.104D-03 0.144D-03 0.179D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73878 DISTAN 0.0001246 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0000935 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.307D+01 :INFO : Number of Memory Steps 8 Skipping 371 :INFO : Reduction 1.3571 Expected 0.1507 Next 0.5559 All 1.3903 :INFO : Bounds 0.144D+00 0.200D+00 0.180D+00 0.144D+00 :DIRM : MEMORY 8/8 RESCALE 3.066 RED 1.357 PRED 0.151 NEXT 0.556 :INFO : DMIXM and Projections 0.144D+00 0.556D+00 :DIRP : |BROYD|= 0.745D-03 |PRATT|= 0.206D-03 ANGLE= 26.5 DEGREES :DIRB : |BROYD|= 0.135D-02 |PRATT|= 0.601D-03 ANGLE= 45.5 DEGREES MSEC1 MIXING SCHEME WITH 0.144 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7307120 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666433 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057062 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188741 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434204 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551473 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.998 0.000 0.000 48.998 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.647 0.000 0.000 127.647 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.998 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.647 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.998000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.647000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE767:767. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51511E+00 :EFG001: EFG = 1.59370 *10**21 V / m**2 V20 TOT/SRF= 1.38019 -0.07417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79685 0.00000 0.00000 -0.79685 0.00000 0.00000 0.00000 -0.79685 0.00000 0.00000 -0.79685 0.00000 0.00000 0.00000 1.59370 0.00000 0.00000 1.59370 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.46613 *10**21 V / m**2 V20 TOT/SRF= -0.40368 -0.05021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23307 0.00000 0.00000 0.23307 0.00000 0.00000 0.00000 0.23307 0.00000 0.00000 0.23307 0.00000 0.00000 0.00000 -0.46613 0.00000 0.00000 -0.46613 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66623E+00 :EFG003: EFG = 1.22431 *10**21 V / m**2 V20 TOT/SRF= 1.06028 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61215 0.00000 0.00000 -0.61215 0.00000 0.00000 0.00000 -0.61215 0.00000 0.00000 -0.61215 0.00000 0.00000 0.00000 1.22431 0.00000 0.00000 1.22431 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10421E+00 :EFG004: EFG = 1.13269 *10**21 V / m**2 V20 TOT/SRF= 0.98093 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56634 0.00000 0.00000 -0.56634 0.00000 0.00000 0.00000 -0.56634 0.00000 0.00000 -0.56634 0.00000 0.00000 0.00000 1.13269 0.00000 0.00000 1.13269 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.033 0.000 0.000 449.033 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.321 0.000 0.000 918.321 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683951E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683951E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815668E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815668E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748474E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748474E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125552E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125552E-02 :DEN : DENSITY INTEGRALS = -15949.675943 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22506 -0.39661 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61764 0.22506 -0.84269 v5,v5c,v5x -1.21112 -0.39661 -0.81451 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35864 1.00386 -0.64522 v5,v5c,v5x 0.35864 1.00386 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3185674 -3.3185674 -3.3134620 -3.3134620 -3.3047124 :EIG00006: -3.3035648 -1.6915226 -1.6740835 -0.7678925 -0.6602739 :EIG00011: -0.5031950 -0.5031950 -0.4784992 -0.4681717 -0.4681717 :EIG00016: -0.3798015 -0.2203057 -0.1125464 0.2689897 0.3085693 :EIG00021: 0.3146703 0.3306284 0.3306284 0.3435573 0.3435573 :EIG00026: 0.3573168 0.4009203 0.4064516 0.4064516 0.4521849 :EIG00031: 0.4521849 0.5172113 0.5503858 0.5810375 0.5851909 :EIG00036: 0.5851909 0.6051602 0.7367878 0.7877128 0.8007197 :EIG00041: 0.8007197 0.8124311 0.8751117 0.8800908 0.8892701 :EIG00046: 0.8892701 0.8987843 0.8987843 0.9006016 0.9022538 :EIG00051: 0.9106098 0.9106098 0.9147753 0.9194053 0.9239696 :EIG00056: 0.9239696 0.9550593 0.9734286 1.0000774 1.0323509 :EIG00061: 1.0557512 1.0892227 1.1239729 1.1239729 1.1247915 :EIG00066: 1.1299762 1.1299762 1.2249354 1.2981281 1.2981281 :EIG00071: 1.3101939 1.3895776 1.4508827 1.4508827 1.4802456 :EIG00076: 1.5034416 1.5183020 1.5730902 1.6779746 1.6779746 :EIG00081: 1.7019605 1.7509587 1.7509587 1.9063576 1.9477093 :EIG00086: 1.9477093 1.9626773 1.9910204 1.9910204 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383776 0.448765 2.00000000 :BAN00029: 29 0.400944 0.452697 2.00000000 :BAN00030: 30 0.424939 0.462927 2.00000000 :BAN00031: 31 0.452185 0.478038 2.00000000 :BAN00032: 32 0.464621 0.523126 2.00000000 :BAN00033: 33 0.491662 0.550386 2.00000000 :BAN00034: 34 0.493120 0.585630 1.99847771 :BAN00035: 35 0.521296 0.585630 1.99707220 :BAN00036: 36 0.530557 0.599413 1.77815896 :BAN00037: 37 0.550738 0.708111 0.12086509 :BAN00038: 38 0.552231 0.738363 0.10542603 :BAN00039: 39 0.627786 0.788785 0.00000000 :BAN00040: 40 0.628210 0.800720 0.00000000 :BAN00041: 41 0.791712 0.876823 0.00000000 :BAN00042: 42 0.812431 0.878022 0.00000000 :BAN00043: 43 0.856644 0.884025 0.00000000 Energy to separate low and high energystates: 0.16502 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08383 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65455 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869116 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1105 0.0247 2.0966 4.2800 0.0000 1.2476 1.2995 1.0877 2.4757 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3173 0.4110 6.0201 0.5063 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.829080 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906630 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0983 0.0102 0.5634 1.1245 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4307 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4129 1.6702 0.4121 0.0969 0.5000 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.361596 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418877 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3699 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.302401 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446315 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3483 0.3604 0.3464 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.122125 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384365981 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1588308361 = 26.1106105859 sum_i Sigma_oo(i)*n(i)/2= 81.5225134459 *n/2= 81.5538924573 :EORB -0.646062198652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212496879 Ry :2S 001: 2S -59.140116514 Ry :2PP001: 2P* -50.842058373 Ry :2P 001: 2P -49.924657536 Ry :3S 001: 3S -5.805503207 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.996 0.000 0.000 -399.996 :1S 002: 1S -152.080463826 Ry :2S 002: 2S -11.709643340 Ry :2PP002: 2P* -8.115015651 Ry :2P 002: 2P -8.047700305 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507810663 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.799 0.000 0.000 -790.799 :1S 004: 1S -2844.631972121 Ry :2S 004: 2S -451.616173354 Ry :2PP004: 2P* -425.830473075 Ry :2P 004: 2P -395.465123256 Ry :3S 004: 3S -95.621097653 Ry :3PP004: 3P* -84.755134006 Ry :3P 004: 3P -78.836653603 Ry :3DD004: 3D* -59.814802386 Ry :3D 004: 3D -58.548645348 Ry :4S 004: 4S -18.327246453 Ry :4PP004: 4P* -14.330457113 Ry :4P 004: 4P -13.072719392 Ry :4DD004: 4D* -6.524377355 Ry :4D 004: 4D -6.306274415 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199480 0.000000 14883.118503 14889.317983 :RTO002: 2 12.227779 0.000000 2355.950489 2368.178267 :RTO003: 3 15.205236 0.000000 304.047010 319.252246 :RTO004: 4 321.400782 0.000000 350518.774729 350840.175510 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7180892 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8675897 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056989 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188772 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435111 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7307120 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666433 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057062 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188741 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434204 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007244 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000516 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000480 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000698 :DIS : CHARGE DISTANCE ( 0.0007244 for atom 1 spin 1) 0.0002234 :BIG check (qbig,qrms,qtot) 0.241D-03 0.259D-03 0.223D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73779 DISTAN 0.0001993 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002179 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.300D+01 :INFO : Number of Memory Steps 8 Skipping 372 :INFO : Reduction 1.9980 Expected 0.5559 Next 0.2511 All 2.2585 :INFO : Bounds 0.719D-01 0.200D+00 0.398D+00 0.719D-01 :DIRM : MEMORY 8/8 RESCALE 3.002 RED 1.998 PRED 0.556 NEXT 0.251 :INFO : DMIXM and Projections 0.719D-01 0.251D+00 :DIRP : |BROYD|= 0.140D-03 |PRATT|= 0.162D-03 ANGLE= 127.9 DEGREES :DIRB : |BROYD|= 0.304D-03 |PRATT|= 0.677D-03 ANGLE= 120.0 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7308055 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666330 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056920 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188658 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434064 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556328 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.037 0.000 0.000 49.037 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.522 0.000 0.000 127.522 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.037 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.522 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.037000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.522000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE768:768. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51513E+00 :EFG001: EFG = 1.59256 *10**21 V / m**2 V20 TOT/SRF= 1.37920 -0.07417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79628 0.00000 0.00000 -0.79628 0.00000 0.00000 0.00000 -0.79628 0.00000 0.00000 -0.79628 0.00000 0.00000 0.00000 1.59256 0.00000 0.00000 1.59256 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.46562 *10**21 V / m**2 V20 TOT/SRF= -0.40324 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23281 0.00000 0.00000 0.23281 0.00000 0.00000 0.00000 0.23281 0.00000 0.00000 0.23281 0.00000 0.00000 0.00000 -0.46562 0.00000 0.00000 -0.46562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66622E+00 :EFG003: EFG = 1.22423 *10**21 V / m**2 V20 TOT/SRF= 1.06022 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61212 0.00000 0.00000 -0.61212 0.00000 0.00000 0.00000 -0.61212 0.00000 0.00000 -0.61212 0.00000 0.00000 0.00000 1.22423 0.00000 0.00000 1.22423 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10421E+00 :EFG004: EFG = 1.13233 *10**21 V / m**2 V20 TOT/SRF= 0.98063 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56617 0.00000 0.00000 -0.56617 0.00000 0.00000 0.00000 -0.56617 0.00000 0.00000 -0.56617 0.00000 0.00000 0.00000 1.13233 0.00000 0.00000 1.13233 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.915 0.000 0.000 448.915 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.588 0.000 0.000 918.588 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682903E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682903E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815740E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815740E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748456E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748456E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125573E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125573E-02 :DEN : DENSITY INTEGRALS = -15949.674129 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22504 -0.39660 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61766 0.22504 -0.84270 v5,v5c,v5x -1.21111 -0.39660 -0.81451 :VZERY:v0,v0c,v0x -0.76720 0.00000 -0.76720 v5,v5c,v5x -0.76720 0.00000 -0.76720 :VZERX:v0,v0c,v0x 0.35864 1.00387 -0.64523 v5,v5c,v5x 0.35864 1.00387 -0.64523 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3185625 -3.3185625 -3.3134572 -3.3134572 -3.3047038 :EIG00006: -3.3035562 -1.6915320 -1.6740928 -0.7679041 -0.6602880 :EIG00011: -0.5032034 -0.5032034 -0.4785063 -0.4681798 -0.4681798 :EIG00016: -0.3798092 -0.2203003 -0.1125413 0.2689866 0.3085742 :EIG00021: 0.3146591 0.3306185 0.3306185 0.3435641 0.3435641 :EIG00026: 0.3573152 0.4009274 0.4064573 0.4064573 0.4521725 :EIG00031: 0.4521725 0.5172194 0.5503911 0.5810427 0.5851984 :EIG00036: 0.5851984 0.6051658 0.7367868 0.7877126 0.8007241 :EIG00041: 0.8007241 0.8124265 0.8751162 0.8800770 0.8892572 :EIG00046: 0.8892572 0.8987728 0.8987728 0.9005896 0.9022440 :EIG00051: 0.9105972 0.9105972 0.9147766 0.9193926 0.9239560 :EIG00056: 0.9239560 0.9550537 0.9734195 1.0000715 1.0323446 :EIG00061: 1.0557445 1.0892230 1.1239727 1.1239727 1.1247876 :EIG00066: 1.1299734 1.1299734 1.2249338 1.2981258 1.2981258 :EIG00071: 1.3101911 1.3895785 1.4508827 1.4508827 1.4802514 :EIG00076: 1.5034476 1.5183042 1.5730876 1.6779773 1.6779773 :EIG00081: 1.7019653 1.7509547 1.7509547 1.9063591 1.9477089 :EIG00086: 1.9477089 1.9626787 1.9910231 1.9910231 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383770 0.448769 2.00000000 :BAN00029: 29 0.400951 0.452690 2.00000000 :BAN00030: 30 0.424931 0.462934 2.00000000 :BAN00031: 31 0.452173 0.478045 2.00000000 :BAN00032: 32 0.464628 0.523134 2.00000000 :BAN00033: 33 0.491666 0.550391 2.00000000 :BAN00034: 34 0.493127 0.585637 1.99847421 :BAN00035: 35 0.521303 0.585637 1.99706356 :BAN00036: 36 0.530562 0.599417 1.77816623 :BAN00037: 37 0.550743 0.708114 0.12086634 :BAN00038: 38 0.552237 0.738362 0.10542966 :BAN00039: 39 0.627792 0.788787 0.00000000 :BAN00040: 40 0.628217 0.800724 0.00000000 :BAN00041: 41 0.791716 0.876810 0.00000000 :BAN00042: 42 0.812427 0.878012 0.00000000 :BAN00043: 43 0.856637 0.884015 0.00000000 Energy to separate low and high energystates: 0.16503 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08384 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65455 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869087 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1105 0.0247 2.0966 4.2800 0.0000 1.2476 1.2995 1.0877 2.4757 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3172 0.4110 6.0201 0.5063 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.830363 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906636 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0983 0.0102 0.5635 1.1245 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4307 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4129 1.6702 0.4121 0.0969 0.5000 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.361752 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418902 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3699 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.302318 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446324 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3483 0.3604 0.3464 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.122062 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.384439746 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1588308361 = 26.1106105859 sum_i Sigma_oo(i)*n(i)/2= 81.5225134459 *n/2= 81.5538924573 :EORB -0.646062198652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212490230 Ry :2S 001: 2S -59.140111628 Ry :2PP001: 2P* -50.842053280 Ry :2P 001: 2P -49.924652459 Ry :3S 001: 3S -5.805497460 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.891 0.000 0.000 -399.891 :1S 002: 1S -152.080465834 Ry :2S 002: 2S -11.709643959 Ry :2PP002: 2P* -8.115016397 Ry :2P 002: 2P -8.047701043 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507833289 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.022 0.000 0.000 -791.022 :1S 004: 1S -2844.631992346 Ry :2S 004: 2S -451.616193815 Ry :2PP004: 2P* -425.830493484 Ry :2P 004: 2P -395.465143682 Ry :3S 004: 3S -95.621118157 Ry :3PP004: 3P* -84.755154520 Ry :3P 004: 3P -78.836674080 Ry :3DD004: 3D* -59.814822914 Ry :3D 004: 3D -58.548665869 Ry :4S 004: 4S -18.327264158 Ry :4PP004: 4P* -14.330474596 Ry :4P 004: 4P -13.072736602 Ry :4DD004: 4D* -6.524393930 Ry :4D 004: 4D -6.306290892 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199434 0.000000 14883.118529 14889.317963 :RTO002: 2 12.227795 0.000000 2355.950499 2368.178294 :RTO003: 3 15.205274 0.000000 304.047018 319.252292 :RTO004: 4 321.401175 0.000000 350518.774991 350840.176166 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7180655 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8675604 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057057 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189023 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435205 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7308055 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666330 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056920 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188658 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434064 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007149 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000582 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000402 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000856 :DIS : CHARGE DISTANCE ( 0.0007149 for atom 1 spin 1) 0.0002247 :BIG check (qbig,qrms,qtot) 0.238D-03 0.256D-03 0.225D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73782 DISTAN 0.0002060 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002194 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.303D+01 :INFO : Number of Memory Steps 8 Skipping 373 :INFO : Reduction 1.0202 Expected 0.2511 Next 0.1837 All 1.0081 :INFO : Bounds 0.713D-01 0.200D+00 0.544D+00 0.713D-01 :DIRM : MEMORY 8/8 RESCALE 3.028 RED 1.020 PRED 0.251 NEXT 0.184 :INFO : DMIXM and Projections 0.713D-01 0.184D+00 :DIRP : |BROYD|= 0.467D-03 |PRATT|= 0.167D-03 ANGLE= 53.6 DEGREES :DIRB : |BROYD|= 0.100D-02 |PRATT|= 0.677D-03 ANGLE= 56.8 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7304332 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667021 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057299 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188907 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434607 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556322 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.024 0.000 0.000 49.024 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.566 0.000 0.000 127.566 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.024 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.566 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.024000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.566000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE769:769. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51509E+00 :EFG001: EFG = 1.59656 *10**21 V / m**2 V20 TOT/SRF= 1.38266 -0.07417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79828 0.00000 0.00000 -0.79828 0.00000 0.00000 0.00000 -0.79828 0.00000 0.00000 -0.79828 0.00000 0.00000 0.00000 1.59656 0.00000 0.00000 1.59656 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46703 *10**21 V / m**2 V20 TOT/SRF= -0.40446 -0.05026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23352 0.00000 0.00000 0.23352 0.00000 0.00000 0.00000 0.23352 0.00000 0.00000 0.23352 0.00000 0.00000 0.00000 -0.46703 0.00000 0.00000 -0.46703 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66625E+00 :EFG003: EFG = 1.22543 *10**21 V / m**2 V20 TOT/SRF= 1.06125 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61271 0.00000 0.00000 -0.61271 0.00000 0.00000 0.00000 -0.61271 0.00000 0.00000 -0.61271 0.00000 0.00000 0.00000 1.22543 0.00000 0.00000 1.22543 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.13327 *10**21 V / m**2 V20 TOT/SRF= 0.98144 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56663 0.00000 0.00000 -0.56663 0.00000 0.00000 0.00000 -0.56663 0.00000 0.00000 -0.56663 0.00000 0.00000 0.00000 1.13327 0.00000 0.00000 1.13327 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.099 0.000 0.000 449.099 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.154 0.000 0.000 917.154 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686651E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4686651E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815001E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815001E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748524E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748524E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125518E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125518E-02 :DEN : DENSITY INTEGRALS = -15949.679867 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22508 -0.39660 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22508 -0.84269 v5,v5c,v5x -1.21110 -0.39660 -0.81450 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35863 1.00384 -0.64522 v5,v5c,v5x 0.35863 1.00384 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3185625 -3.3185625 -3.3134571 -3.3134571 -3.3047180 :EIG00006: -3.3035704 -1.6915040 -1.6740652 -0.7678726 -0.6602504 :EIG00011: -0.5031792 -0.5031792 -0.4784848 -0.4681566 -0.4681566 :EIG00016: -0.3797873 -0.2203154 -0.1125587 0.2689954 0.3085604 :EIG00021: 0.3146876 0.3306452 0.3306452 0.3435479 0.3435479 :EIG00026: 0.3573213 0.4009190 0.4064424 0.4064424 0.4522066 :EIG00031: 0.4522066 0.5172034 0.5503894 0.5810312 0.5851846 :EIG00036: 0.5851846 0.6051635 0.7367868 0.7877134 0.8007123 :EIG00041: 0.8007123 0.8124389 0.8751105 0.8801192 0.8892961 :EIG00046: 0.8892961 0.8988082 0.8988082 0.9006258 0.9022738 :EIG00051: 0.9106365 0.9106365 0.9147735 0.9194315 0.9239973 :EIG00056: 0.9239973 0.9550680 0.9734489 1.0000875 1.0323634 :EIG00061: 1.0557625 1.0892229 1.1239723 1.1239723 1.1247959 :EIG00066: 1.1299814 1.1299814 1.2249403 1.2981301 1.2981301 :EIG00071: 1.3101972 1.3895758 1.4508818 1.4508818 1.4802347 :EIG00076: 1.5034267 1.5182956 1.5730941 1.6779700 1.6779700 :EIG00081: 1.7019542 1.7509644 1.7509644 1.9063544 1.9477083 :EIG00086: 1.9477083 1.9626751 1.9910147 1.9910147 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383790 0.448761 2.00000000 :BAN00029: 29 0.400943 0.452711 2.00000000 :BAN00030: 30 0.424954 0.462923 2.00000000 :BAN00031: 31 0.452207 0.478035 2.00000000 :BAN00032: 32 0.464615 0.523119 2.00000000 :BAN00033: 33 0.491658 0.550389 2.00000000 :BAN00034: 34 0.493118 0.585624 1.99847804 :BAN00035: 35 0.521294 0.585624 1.99707403 :BAN00036: 36 0.530553 0.599408 1.77816787 :BAN00037: 37 0.550734 0.708107 0.12085974 :BAN00038: 38 0.552227 0.738362 0.10541961 :BAN00039: 39 0.627785 0.788781 0.00000000 :BAN00040: 40 0.628209 0.800712 0.00000000 :BAN00041: 41 0.791706 0.876849 0.00000000 :BAN00042: 42 0.812439 0.878045 0.00000000 :BAN00043: 43 0.856658 0.884045 0.00000000 Energy to separate low and high energystates: 0.16501 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08383 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65454 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869069 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1104 0.0247 2.0966 4.2800 0.0000 1.2476 1.2994 1.0876 2.4757 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3173 0.4110 6.0200 0.5063 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.826242 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906657 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0983 0.0102 0.5635 1.1246 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4306 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4129 1.6702 0.4121 0.0969 0.5000 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.361393 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418843 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3699 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.302500 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446297 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3483 0.3604 0.3464 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.121909 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.383979333 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1588308361 = 26.1106105859 sum_i Sigma_oo(i)*n(i)/2= 81.5225134459 *n/2= 81.5538924573 :EORB -0.646062198652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212518206 Ry :2S 001: 2S -59.140124991 Ry :2PP001: 2P* -50.842068613 Ry :2P 001: 2P -49.924667619 Ry :3S 001: 3S -5.805501135 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.070 0.000 0.000 -400.070 :1S 002: 1S -152.080477490 Ry :2S 002: 2S -11.709653994 Ry :2PP002: 2P* -8.115026549 Ry :2P 002: 2P -8.047711192 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507777566 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.740 0.000 0.000 -789.740 :1S 004: 1S -2844.631925298 Ry :2S 004: 2S -451.616126460 Ry :2PP004: 2P* -425.830426127 Ry :2P 004: 2P -395.465076323 Ry :3S 004: 3S -95.621052285 Ry :3PP004: 3P* -84.755088546 Ry :3P 004: 3P -78.836608289 Ry :3DD004: 3D* -59.814756745 Ry :3D 004: 3D -58.548599749 Ry :4S 004: 4S -18.327208300 Ry :4PP004: 4P* -14.330419505 Ry :4P 004: 4P -13.072682461 Ry :4DD004: 4D* -6.524341936 Ry :4D 004: 4D -6.306239232 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199516 0.000000 14883.118752 14889.318268 :RTO002: 2 12.227790 0.000000 2355.950525 2368.178315 :RTO003: 3 15.205188 0.000000 304.047002 319.252189 :RTO004: 4 321.399850 0.000000 350518.773875 350840.173726 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7182354 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8675424 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057260 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188427 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434927 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7304332 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667021 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057299 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188907 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434607 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006370 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000451 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000752 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000338 :DIS : CHARGE DISTANCE ( 0.0006370 for atom 1 spin 1) 0.0001978 :BIG check (qbig,qrms,qtot) 0.212D-03 0.228D-03 0.198D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73806 DISTAN 0.0001873 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0001988 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.307D+01 :INFO : Number of Memory Steps 8 Skipping 374 :INFO : Reduction 0.9079 Expected 0.1837 Next 0.1971 All 0.9066 :INFO : Bounds 0.787D-01 0.200D+00 0.507D+00 0.787D-01 :DIRM : MEMORY 8/8 RESCALE 3.069 RED 0.908 PRED 0.184 NEXT 0.197 :INFO : DMIXM and Projections 0.787D-01 0.197D+00 :DIRP : |BROYD|= 0.197D-03 |PRATT|= 0.170D-03 ANGLE= 66.2 DEGREES :DIRB : |BROYD|= 0.362D-03 |PRATT|= 0.678D-03 ANGLE= 74.2 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303847 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667128 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057353 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188913 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434683 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556313 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.029 0.000 0.000 49.029 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.414 0.000 0.000 127.414 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.029 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.414 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.029000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.414000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE770:770. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51510E+00 :EFG001: EFG = 1.59533 *10**21 V / m**2 V20 TOT/SRF= 1.38160 -0.07415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79766 0.00000 0.00000 -0.79766 0.00000 0.00000 0.00000 -0.79766 0.00000 0.00000 -0.79766 0.00000 0.00000 0.00000 1.59533 0.00000 0.00000 1.59533 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.46875 *10**21 V / m**2 V20 TOT/SRF= -0.40595 -0.05027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23438 0.00000 0.00000 0.23438 0.00000 0.00000 0.00000 0.23438 0.00000 0.00000 0.23438 0.00000 0.00000 0.00000 -0.46875 0.00000 0.00000 -0.46875 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66625E+00 :EFG003: EFG = 1.22493 *10**21 V / m**2 V20 TOT/SRF= 1.06082 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61246 0.00000 0.00000 -0.61246 0.00000 0.00000 0.00000 -0.61246 0.00000 0.00000 -0.61246 0.00000 0.00000 0.00000 1.22493 0.00000 0.00000 1.22493 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.13144 *10**21 V / m**2 V20 TOT/SRF= 0.97986 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56572 0.00000 0.00000 -0.56572 0.00000 0.00000 0.00000 -0.56572 0.00000 0.00000 -0.56572 0.00000 0.00000 0.00000 1.13144 0.00000 0.00000 1.13144 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.068 0.000 0.000 449.068 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.260 0.000 0.000 917.260 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688260E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688260E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814337E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814337E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748367E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748367E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125479E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125479E-02 :DEN : DENSITY INTEGRALS = -15949.680665 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22508 -0.39660 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22508 -0.84269 v5,v5c,v5x -1.21109 -0.39660 -0.81449 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35863 1.00384 -0.64522 v5,v5c,v5x 0.35863 1.00384 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3185545 -3.3185545 -3.3134490 -3.3134490 -3.3047150 :EIG00006: -3.3035674 -1.6915007 -1.6740619 -0.7678709 -0.6602493 :EIG00011: -0.5031769 -0.5031769 -0.4784816 -0.4681543 -0.4681543 :EIG00016: -0.3797847 -0.2203119 -0.1125568 0.2689982 0.3085624 :EIG00021: 0.3146886 0.3306464 0.3306464 0.3435507 0.3435507 :EIG00026: 0.3573248 0.4009272 0.4064453 0.4064453 0.4522078 :EIG00031: 0.4522078 0.5172060 0.5503981 0.5810329 0.5851891 :EIG00036: 0.5851891 0.6051719 0.7367878 0.7877139 0.8007139 :EIG00041: 0.8007139 0.8124397 0.8751165 0.8801241 0.8893002 :EIG00046: 0.8893002 0.8988124 0.8988124 0.9006295 0.9022777 :EIG00051: 0.9106414 0.9106414 0.9147757 0.9194362 0.9240018 :EIG00056: 0.9240018 0.9550688 0.9734535 1.0000893 1.0323661 :EIG00061: 1.0557642 1.0892249 1.1239741 1.1239741 1.1247970 :EIG00066: 1.1299838 1.1299838 1.2249428 1.2981309 1.2981309 :EIG00071: 1.3101978 1.3895777 1.4508840 1.4508840 1.4802370 :EIG00076: 1.5034271 1.5182974 1.5730949 1.6779716 1.6779716 :EIG00081: 1.7019580 1.7509655 1.7509655 1.9063556 1.9477094 :EIG00086: 1.9477094 1.9626770 1.9910158 1.9910158 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383792 0.448765 2.00000000 :BAN00029: 29 0.400951 0.452713 2.00000000 :BAN00030: 30 0.424956 0.462927 2.00000000 :BAN00031: 31 0.452208 0.478042 2.00000000 :BAN00032: 32 0.464619 0.523122 2.00000000 :BAN00033: 33 0.491661 0.550398 2.00000000 :BAN00034: 34 0.493123 0.585628 1.99847478 :BAN00035: 35 0.521300 0.585628 1.99706650 :BAN00036: 36 0.530557 0.599409 1.77818876 :BAN00037: 37 0.550738 0.708110 0.12085467 :BAN00038: 38 0.552231 0.738364 0.10541529 :BAN00039: 39 0.627791 0.788782 0.00000000 :BAN00040: 40 0.628216 0.800714 0.00000000 :BAN00041: 41 0.791708 0.876853 0.00000000 :BAN00042: 42 0.812440 0.878049 0.00000000 :BAN00043: 43 0.856661 0.884048 0.00000000 Energy to separate low and high energystates: 0.16502 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08383 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65455 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869031 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1104 0.0247 2.0966 4.2800 0.0000 1.2477 1.2994 1.0876 2.4757 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3173 0.4110 6.0200 0.5063 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.825058 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906667 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0983 0.0102 0.5635 1.1246 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4306 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4129 1.6702 0.4121 0.0969 0.5000 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.361374 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418847 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3699 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.302599 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446294 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3483 0.3604 0.3464 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.121544 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.383730487 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1588308361 = 26.1106105859 sum_i Sigma_oo(i)*n(i)/2= 81.5225134459 *n/2= 81.5538924573 :EORB -0.646062198652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212524092 Ry :2S 001: 2S -59.140125060 Ry :2PP001: 2P* -50.842069442 Ry :2P 001: 2P -49.924668381 Ry :3S 001: 3S -5.805494811 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.074 0.000 0.000 -400.074 :1S 002: 1S -152.080476828 Ry :2S 002: 2S -11.709651481 Ry :2PP002: 2P* -8.115024193 Ry :2P 002: 2P -8.047708832 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507781537 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.840 0.000 0.000 -789.840 :1S 004: 1S -2844.631920612 Ry :2S 004: 2S -451.616121133 Ry :2PP004: 2P* -425.830420934 Ry :2P 004: 2P -395.465071082 Ry :3S 004: 3S -95.621046025 Ry :3PP004: 3P* -84.755082327 Ry :3P 004: 3P -78.836602040 Ry :3DD004: 3D* -59.814750593 Ry :3D 004: 3D -58.548593584 Ry :4S 004: 4S -18.327202250 Ry :4PP004: 4P* -14.330413510 Ry :4P 004: 4P -13.072676525 Ry :4DD004: 4D* -6.524336165 Ry :4D 004: 4D -6.306233484 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199492 0.000000 14883.118934 14889.318426 :RTO002: 2 12.227785 0.000000 2355.950484 2368.178270 :RTO003: 3 15.205200 0.000000 304.047009 319.252210 :RTO004: 4 321.399675 0.000000 350518.774036 350840.173712 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7182861 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8675052 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057359 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188473 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434899 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303847 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667128 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057353 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188913 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434683 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006013 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000473 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000662 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000311 :DIS : CHARGE DISTANCE ( 0.0006013 for atom 1 spin 1) 0.0001865 :BIG check (qbig,qrms,qtot) 0.200D-03 0.215D-03 0.186D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73816 DISTAN 0.0001811 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0001912 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.313D+01 :INFO : Number of Memory Steps 8 Skipping 375 :INFO : Reduction 0.9643 Expected 0.1971 Next 0.2068 All 0.9620 :INFO : Bounds 0.818D-01 0.200D+00 0.484D+00 0.818D-01 :DIRM : MEMORY 8/8 RESCALE 3.128 RED 0.964 PRED 0.197 NEXT 0.207 :INFO : DMIXM and Projections 0.818D-01 0.207D+00 :DIRP : |BROYD|= 0.148D-03 |PRATT|= 0.174D-03 ANGLE= 74.5 DEGREES :DIRB : |BROYD|= 0.240D-03 |PRATT|= 0.678D-03 ANGLE= 94.9 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303724 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667067 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057404 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188928 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434740 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556308 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.994 0.000 0.000 48.994 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.420 0.000 0.000 127.420 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.994 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.420 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.994000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.420000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE771:771. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51510E+00 :EFG001: EFG = 1.59297 *10**21 V / m**2 V20 TOT/SRF= 1.37955 -0.07415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79649 0.00000 0.00000 -0.79649 0.00000 0.00000 0.00000 -0.79649 0.00000 0.00000 -0.79649 0.00000 0.00000 0.00000 1.59297 0.00000 0.00000 1.59297 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.46979 *10**21 V / m**2 V20 TOT/SRF= -0.40685 -0.05027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23490 0.00000 0.00000 0.23490 0.00000 0.00000 0.00000 0.23490 0.00000 0.00000 0.23490 0.00000 0.00000 0.00000 -0.46979 0.00000 0.00000 -0.46979 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66625E+00 :EFG003: EFG = 1.22393 *10**21 V / m**2 V20 TOT/SRF= 1.05995 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61196 0.00000 0.00000 -0.61196 0.00000 0.00000 0.00000 -0.61196 0.00000 0.00000 -0.61196 0.00000 0.00000 0.00000 1.22393 0.00000 0.00000 1.22393 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.12975 *10**21 V / m**2 V20 TOT/SRF= 0.97839 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56488 0.00000 0.00000 -0.56488 0.00000 0.00000 0.00000 -0.56488 0.00000 0.00000 -0.56488 0.00000 0.00000 0.00000 1.12975 0.00000 0.00000 1.12975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.042 0.000 0.000 449.042 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.762 0.000 0.000 917.762 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688870E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688870E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813997E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813997E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748193E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748193E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125426E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125426E-02 :DEN : DENSITY INTEGRALS = -15949.681831 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22509 -0.39660 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22509 -0.84269 v5,v5c,v5x -1.21109 -0.39660 -0.81449 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35863 1.00384 -0.64522 v5,v5c,v5x 0.35863 1.00384 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3185533 -3.3185533 -3.3134479 -3.3134479 -3.3047136 :EIG00006: -3.3035661 -1.6914965 -1.6740576 -0.7678691 -0.6602484 :EIG00011: -0.5031738 -0.5031738 -0.4784778 -0.4681511 -0.4681511 :EIG00016: -0.3797818 -0.2203085 -0.1125543 0.2689998 0.3085638 :EIG00021: 0.3146903 0.3306475 0.3306475 0.3435528 0.3435528 :EIG00026: 0.3573267 0.4009296 0.4064477 0.4064477 0.4522085 :EIG00031: 0.4522085 0.5172075 0.5503999 0.5810337 0.5851911 :EIG00036: 0.5851911 0.6051736 0.7367891 0.7877156 0.8007153 :EIG00041: 0.8007153 0.8124426 0.8751187 0.8801302 0.8893061 :EIG00046: 0.8893061 0.8988184 0.8988184 0.9006353 0.9022829 :EIG00051: 0.9106481 0.9106481 0.9147783 0.9194421 0.9240083 :EIG00056: 0.9240083 0.9550705 0.9734593 1.0000919 1.0323704 :EIG00061: 1.0557666 1.0892272 1.1239762 1.1239762 1.1247984 :EIG00066: 1.1299866 1.1299866 1.2249438 1.2981325 1.2981325 :EIG00071: 1.3101998 1.3895798 1.4508862 1.4508862 1.4802394 :EIG00076: 1.5034295 1.5182988 1.5730953 1.6779733 1.6779733 :EIG00081: 1.7019608 1.7509667 1.7509667 1.9063574 1.9477105 :EIG00086: 1.9477105 1.9626784 1.9910178 1.9910178 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383793 0.448767 2.00000000 :BAN00029: 29 0.400953 0.452715 2.00000000 :BAN00030: 30 0.424957 0.462929 2.00000000 :BAN00031: 31 0.452208 0.478044 2.00000000 :BAN00032: 32 0.464621 0.523123 2.00000000 :BAN00033: 33 0.491662 0.550400 2.00000000 :BAN00034: 34 0.493125 0.585630 1.99847343 :BAN00035: 35 0.521302 0.585630 1.99706317 :BAN00036: 36 0.530558 0.599410 1.77819741 :BAN00037: 37 0.550740 0.708111 0.12085346 :BAN00038: 38 0.552233 0.738365 0.10541436 :BAN00039: 39 0.627793 0.788784 0.00000000 :BAN00040: 40 0.628218 0.800715 0.00000000 :BAN00041: 41 0.791709 0.876859 0.00000000 :BAN00042: 42 0.812443 0.878054 0.00000000 :BAN00043: 43 0.856665 0.884053 0.00000000 Energy to separate low and high energystates: 0.16502 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08383 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65455 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869030 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1104 0.0247 2.0966 4.2800 0.0000 1.2477 1.2994 1.0876 2.4757 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3173 0.4110 6.0200 0.5063 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.825097 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906665 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0983 0.0102 0.5635 1.1246 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4306 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4130 1.6702 0.4121 0.0969 0.5000 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.361424 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418851 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3699 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.302727 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446287 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3483 0.3604 0.3464 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.121355 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.383583597 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1588308361 = 26.1106105859 sum_i Sigma_oo(i)*n(i)/2= 81.5225134459 *n/2= 81.5538924573 :EORB -0.646062198652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212523506 Ry :2S 001: 2S -59.140124343 Ry :2PP001: 2P* -50.842068698 Ry :2P 001: 2P -49.924667640 Ry :3S 001: 3S -5.805493685 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.072 0.000 0.000 -400.072 :1S 002: 1S -152.080467967 Ry :2S 002: 2S -11.709644848 Ry :2PP002: 2P* -8.115017385 Ry :2P 002: 2P -8.047702034 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507784480 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.318 0.000 0.000 -790.318 :1S 004: 1S -2844.631910457 Ry :2S 004: 2S -451.616110941 Ry :2PP004: 2P* -425.830410770 Ry :2P 004: 2P -395.465060910 Ry :3S 004: 3S -95.621035806 Ry :3PP004: 3P* -84.755072100 Ry :3P 004: 3P -78.836591837 Ry :3DD004: 3D* -59.814740357 Ry :3D 004: 3D -58.548583354 Ry :4S 004: 4S -18.327193653 Ry :4PP004: 4P* -14.330405014 Ry :4P 004: 4P -13.072668157 Ry :4DD004: 4D* -6.524328102 Ry :4D 004: 4D -6.306225468 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199481 0.000000 14883.118968 14889.318449 :RTO002: 2 12.227773 0.000000 2355.950411 2368.178183 :RTO003: 3 15.205208 0.000000 304.047016 319.252225 :RTO004: 4 321.399421 0.000000 350518.773972 350840.173393 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7182984 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8675038 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057341 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188510 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434832 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303724 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667067 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057404 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188928 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434740 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006065 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000504 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000604 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000362 :DIS : CHARGE DISTANCE ( 0.0006065 for atom 1 spin 1) 0.0001883 :BIG check (qbig,qrms,qtot) 0.202D-03 0.217D-03 0.188D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73814 DISTAN 0.0001789 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0001925 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.317D+01 :INFO : Number of Memory Steps 8 Skipping 376 :INFO : Reduction 0.9972 Expected 0.2068 Next 0.1885 All 1.0054 :INFO : Bounds 0.814D-01 0.200D+00 0.530D+00 0.814D-01 :DIRM : MEMORY 8/8 RESCALE 3.169 RED 0.997 PRED 0.207 NEXT 0.189 :INFO : DMIXM and Projections 0.814D-01 0.189D+00 :DIRP : |BROYD|= 0.162D-03 |PRATT|= 0.173D-03 ANGLE= 67.9 DEGREES :DIRB : |BROYD|= 0.284D-03 |PRATT|= 0.679D-03 ANGLE= 67.3 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303657 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667140 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057400 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188925 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434707 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556310 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.970 0.000 0.000 48.970 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.444 0.000 0.000 127.444 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.970 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.444 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.970000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.444000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE772:772. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51510E+00 :EFG001: EFG = 1.59562 *10**21 V / m**2 V20 TOT/SRF= 1.38185 -0.07414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79781 0.00000 0.00000 -0.79781 0.00000 0.00000 0.00000 -0.79781 0.00000 0.00000 -0.79781 0.00000 0.00000 0.00000 1.59562 0.00000 0.00000 1.59562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.46995 *10**21 V / m**2 V20 TOT/SRF= -0.40699 -0.05028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23497 0.00000 0.00000 0.23497 0.00000 0.00000 0.00000 0.23497 0.00000 0.00000 0.23497 0.00000 0.00000 0.00000 -0.46995 0.00000 0.00000 -0.46995 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66625E+00 :EFG003: EFG = 1.22472 *10**21 V / m**2 V20 TOT/SRF= 1.06064 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61236 0.00000 0.00000 -0.61236 0.00000 0.00000 0.00000 -0.61236 0.00000 0.00000 -0.61236 0.00000 0.00000 0.00000 1.22472 0.00000 0.00000 1.22472 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10422E+00 :EFG004: EFG = 1.13023 *10**21 V / m**2 V20 TOT/SRF= 0.97881 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56512 0.00000 0.00000 -0.56512 0.00000 0.00000 0.00000 -0.56512 0.00000 0.00000 -0.56512 0.00000 0.00000 0.00000 1.13023 0.00000 0.00000 1.13023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.021 0.000 0.000 449.021 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.433 0.000 0.000 917.433 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689031E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689031E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814030E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814030E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748288E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748288E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125463E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125463E-02 :DEN : DENSITY INTEGRALS = -15949.680080 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22508 -0.39659 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22508 -0.84269 v5,v5c,v5x -1.21108 -0.39659 -0.81449 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00384 -0.64522 v5,v5c,v5x 0.35862 1.00384 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3185461 -3.3185461 -3.3134407 -3.3134407 -3.3047144 :EIG00006: -3.3035668 -1.6915052 -1.6740663 -0.7678762 -0.6602552 :EIG00011: -0.5031817 -0.5031817 -0.4784854 -0.4681590 -0.4681590 :EIG00016: -0.3797881 -0.2203071 -0.1125522 0.2689980 0.3085652 :EIG00021: 0.3146830 0.3306418 0.3306418 0.3435545 0.3435545 :EIG00026: 0.3573258 0.4009365 0.4064493 0.4064493 0.4522025 :EIG00031: 0.4522025 0.5172079 0.5504077 0.5810340 0.5851935 :EIG00036: 0.5851935 0.6051813 0.7367874 0.7877117 0.8007164 :EIG00041: 0.8007164 0.8124361 0.8751227 0.8801189 0.8892953 :EIG00046: 0.8892953 0.8988081 0.8988081 0.9006248 0.9022740 :EIG00051: 0.9106370 0.9106370 0.9147755 0.9194317 0.9239970 :EIG00056: 0.9239970 0.9550644 0.9734504 1.0000857 1.0323630 :EIG00061: 1.0557597 1.0892243 1.1239743 1.1239743 1.1247948 :EIG00066: 1.1299822 1.1299822 1.2249411 1.2981295 1.2981295 :EIG00071: 1.3101953 1.3895779 1.4508844 1.4508844 1.4802411 :EIG00076: 1.5034297 1.5182991 1.5730917 1.6779719 1.6779719 :EIG00081: 1.7019611 1.7509631 1.7509631 1.9063549 1.9477085 :EIG00086: 1.9477085 1.9626761 1.9910156 1.9910156 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383789 0.448768 2.00000000 :BAN00029: 29 0.400960 0.452711 2.00000000 :BAN00030: 30 0.424953 0.462931 2.00000000 :BAN00031: 31 0.452203 0.478049 2.00000000 :BAN00032: 32 0.464624 0.523123 2.00000000 :BAN00033: 33 0.491664 0.550408 2.00000000 :BAN00034: 34 0.493129 0.585633 1.99847122 :BAN00035: 35 0.521306 0.585633 1.99705822 :BAN00036: 36 0.530561 0.599410 1.77821639 :BAN00037: 37 0.550744 0.708112 0.12084640 :BAN00038: 38 0.552236 0.738364 0.10540776 :BAN00039: 39 0.627798 0.788783 0.00000000 :BAN00040: 40 0.628223 0.800716 0.00000000 :BAN00041: 41 0.791710 0.876848 0.00000000 :BAN00042: 42 0.812436 0.878045 0.00000000 :BAN00043: 43 0.856657 0.884044 0.00000000 Energy to separate low and high energystates: 0.16502 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08383 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65455 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869002 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1104 0.0247 2.0966 4.2800 0.0000 1.2477 1.2994 1.0876 2.4757 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3173 0.4110 6.0200 0.5063 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.823235 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906665 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0983 0.0102 0.5635 1.1246 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4306 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4129 1.6702 0.4121 0.0969 0.5000 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.361417 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418853 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3699 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.302607 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446300 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3483 0.3604 0.3464 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.121217 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.383684617 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1588308361 = 26.1106105859 sum_i Sigma_oo(i)*n(i)/2= 81.5225134459 *n/2= 81.5538924573 :EORB -0.646062198652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212524663 Ry :2S 001: 2S -59.140122793 Ry :2PP001: 2P* -50.842067534 Ry :2P 001: 2P -49.924666442 Ry :3S 001: 3S -5.805489107 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.053 0.000 0.000 -400.053 :1S 002: 1S -152.080472444 Ry :2S 002: 2S -11.709645353 Ry :2PP002: 2P* -8.115018202 Ry :2P 002: 2P -8.047702837 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507788443 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.997 0.000 0.000 -789.997 :1S 004: 1S -2844.631934127 Ry :2S 004: 2S -451.616133038 Ry :2PP004: 2P* -425.830433211 Ry :2P 004: 2P -395.465083229 Ry :3S 004: 3S -95.621054678 Ry :3PP004: 3P* -84.755091138 Ry :3P 004: 3P -78.836610693 Ry :3DD004: 3D* -59.814759683 Ry :3D 004: 3D -58.548602617 Ry :4S 004: 4S -18.327208001 Ry :4PP004: 4P* -14.330419184 Ry :4P 004: 4P -13.072682070 Ry :4DD004: 4D* -6.524341528 Ry :4D 004: 4D -6.306238810 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199472 0.000000 14883.119023 14889.318495 :RTO002: 2 12.227761 0.000000 2355.950454 2368.178215 :RTO003: 3 15.205203 0.000000 304.047012 319.252215 :RTO004: 4 321.399700 0.000000 350518.774655 350840.174355 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183242 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8674760 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057346 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188530 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434958 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303657 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667140 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057400 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188925 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434707 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005798 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000485 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000632 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000348 :DIS : CHARGE DISTANCE ( 0.0005798 for atom 1 spin 1) 0.0001816 :BIG check (qbig,qrms,qtot) 0.193D-03 0.207D-03 0.182D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73796 DISTAN 0.0001728 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0001851 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.321D+01 :INFO : Number of Memory Steps 8 Skipping 377 :INFO : Reduction 0.9638 Expected 0.1885 Next 0.1896 All 0.9618 :INFO : Bounds 0.846D-01 0.200D+00 0.527D+00 0.846D-01 :DIRM : MEMORY 8/8 RESCALE 3.211 RED 0.964 PRED 0.189 NEXT 0.190 :INFO : DMIXM and Projections 0.846D-01 0.190D+00 :DIRP : |BROYD|= 0.574D-03 |PRATT|= 0.176D-03 ANGLE= 68.1 DEGREES :DIRB : |BROYD|= 0.769D-03 |PRATT|= 0.680D-03 ANGLE= 76.7 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7302118 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667381 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057548 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189053 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434959 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556303 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.968 0.000 0.000 48.968 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.436 0.000 0.000 127.436 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.968 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.436 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.968000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.436000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE773:773. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51511E+00 :EFG001: EFG = 1.60156 *10**21 V / m**2 V20 TOT/SRF= 1.38699 -0.07410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80078 0.00000 0.00000 -0.80078 0.00000 0.00000 0.00000 -0.80078 0.00000 0.00000 -0.80078 0.00000 0.00000 0.00000 1.60156 0.00000 0.00000 1.60156 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.46988 *10**21 V / m**2 V20 TOT/SRF= -0.40693 -0.05028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23494 0.00000 0.00000 0.23494 0.00000 0.00000 0.00000 0.23494 0.00000 0.00000 0.23494 0.00000 0.00000 0.00000 -0.46988 0.00000 0.00000 -0.46988 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66622E+00 :EFG003: EFG = 1.22632 *10**21 V / m**2 V20 TOT/SRF= 1.06202 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61316 0.00000 0.00000 -0.61316 0.00000 0.00000 0.00000 -0.61316 0.00000 0.00000 -0.61316 0.00000 0.00000 0.00000 1.22632 0.00000 0.00000 1.22632 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10420E+00 :EFG004: EFG = 1.12973 *10**21 V / m**2 V20 TOT/SRF= 0.97838 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56487 0.00000 0.00000 -0.56487 0.00000 0.00000 0.00000 -0.56487 0.00000 0.00000 -0.56487 0.00000 0.00000 0.00000 1.12973 0.00000 0.00000 1.12973 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.749 0.000 0.000 448.749 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.032 0.000 0.000 917.032 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689231E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689231E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813941E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813941E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748368E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748368E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125481E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125481E-02 :DEN : DENSITY INTEGRALS = -15949.677471 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39654 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21102 -0.39654 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35861 1.00382 -0.64521 v5,v5c,v5x 0.35861 1.00382 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3185353 -3.3185353 -3.3134299 -3.3134299 -3.3047293 :EIG00006: -3.3035817 -1.6915202 -1.6740809 -0.7678951 -0.6602759 :EIG00011: -0.5031981 -0.5031981 -0.4785001 -0.4681748 -0.4681748 :EIG00016: -0.3798022 -0.2203027 -0.1125488 0.2689892 0.3085619 :EIG00021: 0.3146614 0.3306249 0.3306249 0.3435544 0.3435544 :EIG00026: 0.3573201 0.4009513 0.4064511 0.4064511 0.4521842 :EIG00031: 0.4521842 0.5172005 0.5504224 0.5810252 0.5851930 :EIG00036: 0.5851930 0.6051959 0.7367785 0.7877003 0.8007126 :EIG00041: 0.8007126 0.8124237 0.8751299 0.8801038 0.8892815 :EIG00046: 0.8892815 0.8987954 0.8987954 0.9006119 0.9022614 :EIG00051: 0.9106242 0.9106242 0.9147684 0.9194173 0.9239835 :EIG00056: 0.9239835 0.9550478 0.9734395 1.0000703 1.0323510 :EIG00061: 1.0557424 1.0892162 1.1239682 1.1239682 1.1247810 :EIG00066: 1.1299727 1.1299727 1.2249290 1.2981201 1.2981201 :EIG00071: 1.3101826 1.3895718 1.4508780 1.4508780 1.4802435 :EIG00076: 1.5034293 1.5182939 1.5730765 1.6779649 1.6779649 :EIG00081: 1.7019618 1.7509498 1.7509498 1.9063460 1.9476984 :EIG00086: 1.9476984 1.9626661 1.9910081 1.9910081 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383777 0.448768 2.00000000 :BAN00029: 29 0.400975 0.452696 2.00000000 :BAN00030: 30 0.424938 0.462930 2.00000000 :BAN00031: 31 0.452184 0.478056 2.00000000 :BAN00032: 32 0.464623 0.523116 2.00000000 :BAN00033: 33 0.491660 0.550422 2.00000000 :BAN00034: 34 0.493131 0.585632 1.99846261 :BAN00035: 35 0.521310 0.585632 1.99703844 :BAN00036: 36 0.530559 0.599401 1.77830487 :BAN00037: 37 0.550748 0.708109 0.12081563 :BAN00038: 38 0.552240 0.738356 0.10537844 :BAN00039: 39 0.627805 0.788777 0.00000000 :BAN00040: 40 0.628230 0.800713 0.00000000 :BAN00041: 41 0.791705 0.876833 0.00000000 :BAN00042: 42 0.812424 0.878031 0.00000000 :BAN00043: 43 0.856645 0.884032 0.00000000 Energy to separate low and high energystates: 0.16503 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08383 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65455 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868962 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1103 0.0247 2.0966 4.2800 0.0000 1.2477 1.2993 1.0875 2.4757 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3173 0.4110 6.0199 0.5063 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.816799 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906657 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0983 0.0102 0.5635 1.1246 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4306 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4129 1.6702 0.4121 0.0969 0.5000 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.361668 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418863 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3699 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.302391 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446306 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3483 0.3605 0.3464 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.120556 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384149661 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1588308361 = 26.1106105859 sum_i Sigma_oo(i)*n(i)/2= 81.5225134459 *n/2= 81.5538924573 :EORB -0.646062198652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212550668 Ry :2S 001: 2S -59.140139698 Ry :2PP001: 2P* -50.842085830 Ry :2P 001: 2P -49.924684610 Ry :3S 001: 3S -5.805487528 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.828 0.000 0.000 -399.828 :1S 002: 1S -152.080475061 Ry :2S 002: 2S -11.709641826 Ry :2PP002: 2P* -8.115015168 Ry :2P 002: 2P -8.047699782 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507805124 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.593 0.000 0.000 -789.593 :1S 004: 1S -2844.631965027 Ry :2S 004: 2S -451.616159809 Ry :2PP004: 2P* -425.830460885 Ry :2P 004: 2P -395.465110584 Ry :3S 004: 3S -95.621073626 Ry :3PP004: 3P* -84.755110468 Ry :3P 004: 3P -78.836629646 Ry :3DD004: 3D* -59.814779683 Ry :3D 004: 3D -58.548622481 Ry :4S 004: 4S -18.327220827 Ry :4PP004: 4P* -14.330431967 Ry :4P 004: 4P -13.072694710 Ry :4DD004: 4D* -6.524354121 Ry :4D 004: 4D -6.306251374 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199430 0.000000 14883.119406 14889.318836 :RTO002: 2 12.227713 0.000000 2355.950475 2368.178188 :RTO003: 3 15.205189 0.000000 304.047012 319.252201 :RTO004: 4 321.399451 0.000000 350518.775839 350840.175291 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183886 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8674359 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057263 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188627 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435023 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7302118 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667381 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057548 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189053 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434959 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005517 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000476 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000649 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000297 :DIS : CHARGE DISTANCE ( 0.0005517 for atom 1 spin 1) 0.0001735 :BIG check (qbig,qrms,qtot) 0.184D-03 0.197D-03 0.173D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73719 DISTAN 0.0001574 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0001762 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.330D+01 :INFO : Number of Memory Steps 8 Skipping 378 :INFO : Reduction 0.9317 Expected 0.1896 Next 0.1982 All 0.9491 :INFO : Bounds 0.891D-01 0.200D+00 0.505D+00 0.891D-01 :DIRM : MEMORY 8/8 RESCALE 3.295 RED 0.932 PRED 0.190 NEXT 0.198 :INFO : DMIXM and Projections 0.891D-01 0.198D+00 :DIRP : |BROYD|= 0.196D-03 |PRATT|= 0.174D-03 ANGLE= 94.7 DEGREES :DIRB : |BROYD|= 0.341D-03 |PRATT|= 0.681D-03 ANGLE= 95.2 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7303037 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667203 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057481 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188998 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434800 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556288 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.921 0.000 0.000 48.921 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.439 0.000 0.000 127.439 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.921 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.439 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.921000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.439000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE774:774. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51511E+00 :EFG001: EFG = 1.59840 *10**21 V / m**2 V20 TOT/SRF= 1.38425 -0.07411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79920 0.00000 0.00000 -0.79920 0.00000 0.00000 0.00000 -0.79920 0.00000 0.00000 -0.79920 0.00000 0.00000 0.00000 1.59840 0.00000 0.00000 1.59840 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.47098 *10**21 V / m**2 V20 TOT/SRF= -0.40788 -0.05029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23549 0.00000 0.00000 0.23549 0.00000 0.00000 0.00000 0.23549 0.00000 0.00000 0.23549 0.00000 0.00000 0.00000 -0.47098 0.00000 0.00000 -0.47098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66623E+00 :EFG003: EFG = 1.22528 *10**21 V / m**2 V20 TOT/SRF= 1.06113 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61264 0.00000 0.00000 -0.61264 0.00000 0.00000 0.00000 -0.61264 0.00000 0.00000 -0.61264 0.00000 0.00000 0.00000 1.22528 0.00000 0.00000 1.22528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10420E+00 :EFG004: EFG = 1.12912 *10**21 V / m**2 V20 TOT/SRF= 0.97785 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56456 0.00000 0.00000 -0.56456 0.00000 0.00000 0.00000 -0.56456 0.00000 0.00000 -0.56456 0.00000 0.00000 0.00000 1.12912 0.00000 0.00000 1.12912 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.882 0.000 0.000 448.882 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.366 0.000 0.000 917.366 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689367E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689367E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813758E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813758E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748277E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748277E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125471E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125471E-02 :DEN : DENSITY INTEGRALS = -15949.677846 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22508 -0.39656 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22508 -0.84269 v5,v5c,v5x -1.21104 -0.39656 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35862 1.00383 -0.64521 v5,v5c,v5x 0.35862 1.00383 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3185362 -3.3185362 -3.3134308 -3.3134308 -3.3047216 :EIG00006: -3.3035740 -1.6915175 -1.6740784 -0.7678891 -0.6602687 :EIG00011: -0.5031943 -0.5031943 -0.4784968 -0.4681714 -0.4681714 :EIG00016: -0.3797982 -0.2203022 -0.1125475 0.2689935 0.3085656 :EIG00021: 0.3146692 0.3306305 0.3306305 0.3435568 0.3435568 :EIG00026: 0.3573237 0.4009490 0.4064527 0.4064527 0.4521903 :EIG00031: 0.4521903 0.5172053 0.5504201 0.5810306 0.5851958 :EIG00036: 0.5851958 0.6051937 0.7367829 0.7877039 0.8007163 :EIG00041: 0.8007163 0.8124264 0.8751294 0.8801052 0.8892824 :EIG00046: 0.8892824 0.8987960 0.8987960 0.9006124 0.9022628 :EIG00051: 0.9106246 0.9106246 0.9147712 0.9194188 0.9239842 :EIG00056: 0.9239842 0.9550526 0.9734404 1.0000749 1.0323535 :EIG00061: 1.0557473 1.0892195 1.1239713 1.1239713 1.1247866 :EIG00066: 1.1299758 1.1299758 1.2249334 1.2981239 1.2981239 :EIG00071: 1.3101872 1.3895745 1.4508811 1.4508811 1.4802449 :EIG00076: 1.5034315 1.5182980 1.5730817 1.6779684 1.6779684 :EIG00081: 1.7019628 1.7509548 1.7509548 1.9063498 1.9477029 :EIG00086: 1.9477029 1.9626703 1.9910115 1.9910115 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383782 0.448770 2.00000000 :BAN00029: 29 0.400973 0.452702 2.00000000 :BAN00030: 30 0.424944 0.462933 2.00000000 :BAN00031: 31 0.452190 0.478056 2.00000000 :BAN00032: 32 0.464626 0.523121 2.00000000 :BAN00033: 33 0.491664 0.550420 2.00000000 :BAN00034: 34 0.493133 0.585635 1.99846527 :BAN00035: 35 0.521311 0.585635 1.99704451 :BAN00036: 36 0.530562 0.599407 1.77827347 :BAN00037: 37 0.550749 0.708112 0.12082726 :BAN00038: 38 0.552241 0.738361 0.10538949 :BAN00039: 39 0.627805 0.788781 0.00000000 :BAN00040: 40 0.628230 0.800716 0.00000000 :BAN00041: 41 0.791709 0.876835 0.00000000 :BAN00042: 42 0.812426 0.878032 0.00000000 :BAN00043: 43 0.856647 0.884033 0.00000000 Energy to separate low and high energystates: 0.16503 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08383 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65455 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868969 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1104 0.0247 2.0966 4.2800 0.0000 1.2477 1.2994 1.0876 2.4757 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3173 0.4110 6.0200 0.5063 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.819038 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906658 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0983 0.0102 0.5635 1.1246 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4306 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4129 1.6702 0.4121 0.0969 0.5000 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.361546 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418857 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3699 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.302507 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446312 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3483 0.3605 0.3464 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.120691 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.383918232 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1588308361 = 26.1106105859 sum_i Sigma_oo(i)*n(i)/2= 81.5225134459 *n/2= 81.5538924573 :EORB -0.646062198652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212536581 Ry :2S 001: 2S -59.140128849 Ry :2PP001: 2P* -50.842074417 Ry :2P 001: 2P -49.924673249 Ry :3S 001: 3S -5.805485306 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.945 0.000 0.000 -399.945 :1S 002: 1S -152.080471935 Ry :2S 002: 2S -11.709639802 Ry :2PP002: 2P* -8.115013052 Ry :2P 002: 2P -8.047697672 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507798325 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.922 0.000 0.000 -789.922 :1S 004: 1S -2844.631966506 Ry :2S 004: 2S -451.616161789 Ry :2PP004: 2P* -425.830462785 Ry :2P 004: 2P -395.465112514 Ry :3S 004: 3S -95.621076131 Ry :3PP004: 3P* -84.755112947 Ry :3P 004: 3P -78.836632143 Ry :3DD004: 3D* -59.814782125 Ry :3D 004: 3D -58.548624930 Ry :4S 004: 4S -18.327222746 Ry :4PP004: 4P* -14.330433771 Ry :4P 004: 4P -13.072696386 Ry :4DD004: 4D* -6.524355473 Ry :4D 004: 4D -6.306252678 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199437 0.000000 14883.119242 14889.318679 :RTO002: 2 12.227723 0.000000 2355.950444 2368.178166 :RTO003: 3 15.205189 0.000000 304.047012 319.252201 :RTO004: 4 321.399738 0.000000 350518.775938 350840.175676 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183748 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8674424 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057273 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188567 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435077 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7303037 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667203 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057481 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188998 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434800 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005582 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000501 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000690 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000403 :DIS : CHARGE DISTANCE ( 0.0005582 for atom 1 spin 1) 0.0001794 :BIG check (qbig,qrms,qtot) 0.186D-03 0.200D-03 0.179D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73734 DISTAN 0.0001609 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0001782 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 8 Skipping 379 :INFO : Reduction 1.0169 Expected 0.1982 Next 0.1541 All 1.0120 :INFO : Bounds 0.881D-01 0.200D+00 0.649D+00 0.881D-01 :DIRM : MEMORY 8/8 RESCALE 3.392 RED 1.017 PRED 0.198 NEXT 0.154 :INFO : DMIXM and Projections 0.881D-01 0.154D+00 :DIRP : |BROYD|= 0.361D-03 |PRATT|= 0.181D-03 ANGLE= 57.0 DEGREES :DIRB : |BROYD|= 0.811D-03 |PRATT|= 0.682D-03 ANGLE= 63.3 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301432 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667581 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057690 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189008 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435006 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556294 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.937 0.000 0.000 48.937 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.444 0.000 0.000 127.444 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.937 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.444 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.937000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.444000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE775:775. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51512E+00 :EFG001: EFG = 1.60632 *10**21 V / m**2 V20 TOT/SRF= 1.39111 -0.07407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80316 0.00000 0.00000 -0.80316 0.00000 0.00000 0.00000 -0.80316 0.00000 0.00000 -0.80316 0.00000 0.00000 0.00000 1.60632 0.00000 0.00000 1.60632 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.46874 *10**21 V / m**2 V20 TOT/SRF= -0.40594 -0.05029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23437 0.00000 0.00000 0.23437 0.00000 0.00000 0.00000 0.23437 0.00000 0.00000 0.23437 0.00000 0.00000 0.00000 -0.46874 0.00000 0.00000 -0.46874 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66621E+00 :EFG003: EFG = 1.22661 *10**21 V / m**2 V20 TOT/SRF= 1.06228 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61331 0.00000 0.00000 -0.61331 0.00000 0.00000 0.00000 -0.61331 0.00000 0.00000 -0.61331 0.00000 0.00000 0.00000 1.22661 0.00000 0.00000 1.22661 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10420E+00 :EFG004: EFG = 1.13124 *10**21 V / m**2 V20 TOT/SRF= 0.97968 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56562 0.00000 0.00000 -0.56562 0.00000 0.00000 0.00000 -0.56562 0.00000 0.00000 -0.56562 0.00000 0.00000 0.00000 1.13124 0.00000 0.00000 1.13124 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.683 0.000 0.000 448.683 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.170 0.000 0.000 917.170 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4691049E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4691049E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814630E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814630E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748439E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748439E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125446E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125446E-02 :DEN : DENSITY INTEGRALS = -15949.679523 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22506 -0.39652 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61762 0.22506 -0.84269 v5,v5c,v5x -1.21100 -0.39652 -0.81448 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35861 1.00383 -0.64521 v5,v5c,v5x 0.35861 1.00383 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3185163 -3.3185163 -3.3134108 -3.3134108 -3.3047205 :EIG00006: -3.3035730 -1.6915200 -1.6740805 -0.7678993 -0.6602826 :EIG00011: -0.5031991 -0.5031991 -0.4784996 -0.4681755 -0.4681755 :EIG00016: -0.3798026 -0.2202927 -0.1125385 0.2689921 0.3085692 :EIG00021: 0.3146558 0.3306213 0.3306213 0.3435637 0.3435637 :EIG00026: 0.3573246 0.4009683 0.4064604 0.4064604 0.4521793 :EIG00031: 0.4521793 0.5172080 0.5504421 0.5810315 0.5852040 :EIG00036: 0.5852040 0.6052143 0.7367820 0.7877031 0.8007211 :EIG00041: 0.8007211 0.8124254 0.8751453 0.8801052 0.8892834 :EIG00046: 0.8892834 0.8987986 0.8987986 0.9006146 0.9022650 :EIG00051: 0.9106276 0.9106276 0.9147737 0.9194203 0.9239858 :EIG00056: 0.9239858 0.9550468 0.9734434 1.0000708 1.0323536 :EIG00061: 1.0557412 1.0892189 1.1239716 1.1239716 1.1247819 :EIG00066: 1.1299746 1.1299746 1.2249328 1.2981223 1.2981223 :EIG00071: 1.3101825 1.3895768 1.4508825 1.4508825 1.4802526 :EIG00076: 1.5034355 1.5182997 1.5730789 1.6779692 1.6779692 :EIG00081: 1.7019706 1.7509512 1.7509512 1.9063491 1.9477015 :EIG00086: 1.9477015 1.9626701 1.9910125 1.9910125 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383777 0.448776 2.00000000 :BAN00029: 29 0.400992 0.452695 2.00000000 :BAN00030: 30 0.424937 0.462940 2.00000000 :BAN00031: 31 0.452179 0.478070 2.00000000 :BAN00032: 32 0.464633 0.523124 2.00000000 :BAN00033: 33 0.491669 0.550442 2.00000000 :BAN00034: 34 0.493144 0.585643 1.99845742 :BAN00035: 35 0.521324 0.585643 1.99702637 :BAN00036: 36 0.530569 0.599407 1.77834466 :BAN00037: 37 0.550760 0.708117 0.12080335 :BAN00038: 38 0.552251 0.738361 0.10536820 :BAN00039: 39 0.627820 0.788784 0.00000000 :BAN00040: 40 0.628244 0.800721 0.00000000 :BAN00041: 41 0.791713 0.876835 0.00000000 :BAN00042: 42 0.812425 0.878033 0.00000000 :BAN00043: 43 0.856648 0.884035 0.00000000 Energy to separate low and high energystates: 0.16504 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08383 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65456 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868906 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1103 0.0247 2.0966 4.2800 0.0000 1.2478 1.2993 1.0875 2.4757 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3173 0.4111 6.0199 0.5063 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.814513 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906656 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0983 0.0102 0.5635 1.1246 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4306 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4129 1.6702 0.4121 0.0969 0.5000 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.361783 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418881 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3699 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.302337 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446307 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3483 0.3605 0.3464 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.120458 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.383744308 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1588308361 = 26.1106105859 sum_i Sigma_oo(i)*n(i)/2= 81.5225134459 *n/2= 81.5538924573 :EORB -0.646062198652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212529747 Ry :2S 001: 2S -59.140121542 Ry :2PP001: 2P* -50.842067369 Ry :2P 001: 2P -49.924666175 Ry :3S 001: 3S -5.805471659 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.808 0.000 0.000 -399.808 :1S 002: 1S -152.080452138 Ry :2S 002: 2S -11.709625525 Ry :2PP002: 2P* -8.114998301 Ry :2P 002: 2P -8.047682938 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507813181 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.690 0.000 0.000 -789.690 :1S 004: 1S -2844.631948621 Ry :2S 004: 2S -451.616145053 Ry :2PP004: 2P* -425.830445718 Ry :2P 004: 2P -395.465095559 Ry :3S 004: 3S -95.621062859 Ry :3PP004: 3P* -84.755099504 Ry :3P 004: 3P -78.836618892 Ry :3DD004: 3D* -59.814768356 Ry :3D 004: 3D -58.548611227 Ry :4S 004: 4S -18.327214964 Ry :4PP004: 4P* -14.330426314 Ry :4P 004: 4P -13.072689355 Ry :4DD004: 4D* -6.524349299 Ry :4D 004: 4D -6.306246644 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199441 0.000000 14883.119288 14889.318729 :RTO002: 2 12.227656 0.000000 2355.950480 2368.178136 :RTO003: 3 15.205207 0.000000 304.047010 319.252217 :RTO004: 4 321.399260 0.000000 350518.774955 350840.174215 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7184648 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8673802 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057251 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188808 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435030 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301432 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667581 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057690 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189008 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435006 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004941 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000486 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000499 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000172 :DIS : CHARGE DISTANCE ( 0.0004941 for atom 1 spin 1) 0.0001525 :BIG check (qbig,qrms,qtot) 0.165D-03 0.177D-03 0.152D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73770 DISTAN 0.0001441 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0001587 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 380 :INFO : Reduction 0.8932 Expected 0.1541 Next 0.4736 All 0.8912 :INFO : Bounds 0.988D-01 0.200D+00 0.211D+00 0.988D-01 :DIRM : MEMORY 8/8 RESCALE 3.477 RED 0.893 PRED 0.154 NEXT 0.474 :INFO : DMIXM and Projections 0.988D-01 0.474D+00 :DIRP : |BROYD|= 0.132D-02 |PRATT|= 0.186D-03 ANGLE= 47.1 DEGREES :DIRB : |BROYD|= 0.296D-02 |PRATT|= 0.683D-03 ANGLE= 60.1 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7293849 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669162 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058568 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189342 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436005 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556279 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.875 0.000 0.000 48.875 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.480 0.000 0.000 127.480 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.875 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.480 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.875000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.480000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE776:776. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51518E+00 :EFG001: EFG = 1.63582 *10**21 V / m**2 V20 TOT/SRF= 1.41666 -0.07386 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81791 0.00000 0.00000 -0.81791 0.00000 0.00000 0.00000 -0.81791 0.00000 0.00000 -0.81791 0.00000 0.00000 0.00000 1.63582 0.00000 0.00000 1.63582 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33866E+00 :EFG002: EFG = -0.46668 *10**21 V / m**2 V20 TOT/SRF= -0.40415 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23334 0.00000 0.00000 0.23334 0.00000 0.00000 0.00000 0.23334 0.00000 0.00000 0.23334 0.00000 0.00000 0.00000 -0.46668 0.00000 0.00000 -0.46668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66615E+00 :EFG003: EFG = 1.22952 *10**21 V / m**2 V20 TOT/SRF= 1.06480 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61476 0.00000 0.00000 -0.61476 0.00000 0.00000 0.00000 -0.61476 0.00000 0.00000 -0.61476 0.00000 0.00000 0.00000 1.22952 0.00000 0.00000 1.22952 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10415E+00 :EFG004: EFG = 1.13098 *10**21 V / m**2 V20 TOT/SRF= 0.97946 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56549 0.00000 0.00000 -0.56549 0.00000 0.00000 0.00000 -0.56549 0.00000 0.00000 -0.56549 0.00000 0.00000 0.00000 1.13098 0.00000 0.00000 1.13098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.657 0.000 0.000 447.657 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 916.953 0.000 0.000 916.953 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4699864E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4699864E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815926E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815926E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748479E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748479E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125251E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125251E-02 :DEN : DENSITY INTEGRALS = -15949.684707 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22503 -0.39633 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61764 0.22503 -0.84267 v5,v5c,v5x -1.21079 -0.39633 -0.81446 :VZERY:v0,v0c,v0x -0.76717 0.00000 -0.76717 v5,v5c,v5x -0.76717 0.00000 -0.76717 :VZERX:v0,v0c,v0x 0.35858 1.00379 -0.64521 v5,v5c,v5x 0.35858 1.00379 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183825 -3.3183825 -3.3132769 -3.3132769 -3.3047010 :EIG00006: -3.3035535 -1.6915440 -1.6741031 -0.7679451 -0.6603377 :EIG00011: -0.5032333 -0.5032333 -0.4785236 -0.4682078 -0.4682078 :EIG00016: -0.3798268 -0.2202425 -0.1124953 0.2689933 0.3085902 :EIG00021: 0.3145983 0.3305803 0.3305803 0.3436083 0.3436083 :EIG00026: 0.3573419 0.4010971 0.4065061 0.4065061 0.4521344 :EIG00031: 0.4521344 0.5172345 0.5505852 0.5810432 0.5852626 :EIG00036: 0.5852626 0.6053544 0.7367740 0.7876905 0.8007503 :EIG00041: 0.8007503 0.8124057 0.8752385 0.8800919 0.8892725 :EIG00046: 0.8892725 0.8987939 0.8987939 0.9006065 0.9022593 :EIG00051: 0.9106259 0.9106259 0.9147790 0.9194124 0.9239787 :EIG00056: 0.9239787 0.9550063 0.9734477 1.0000416 1.0323442 :EIG00061: 1.0557010 1.0892169 1.1239730 1.1239730 1.1247546 :EIG00066: 1.1299659 1.1299659 1.2249223 1.2981108 1.2981108 :EIG00071: 1.3101577 1.3895832 1.4508864 1.4508864 1.4802977 :EIG00076: 1.5034537 1.5183068 1.5730499 1.6779728 1.6779728 :EIG00081: 1.7020097 1.7509291 1.7509291 1.9063421 1.9476890 :EIG00086: 1.9476890 1.9626625 1.9910115 1.9910115 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383761 0.448817 2.00000000 :BAN00029: 29 0.401121 0.452674 2.00000000 :BAN00030: 30 0.424912 0.462993 2.00000000 :BAN00031: 31 0.452134 0.478168 2.00000000 :BAN00032: 32 0.464688 0.523152 2.00000000 :BAN00033: 33 0.491702 0.550585 2.00000000 :BAN00034: 34 0.493223 0.585700 1.99840454 :BAN00035: 35 0.521412 0.585700 1.99690446 :BAN00036: 36 0.530622 0.599415 1.77876169 :BAN00037: 37 0.550831 0.708148 0.12067361 :BAN00038: 38 0.552320 0.738363 0.10525570 :BAN00039: 39 0.627921 0.788799 0.00000000 :BAN00040: 40 0.628345 0.800750 0.00000000 :BAN00041: 41 0.791738 0.876821 0.00000000 :BAN00042: 42 0.812406 0.878024 0.00000000 :BAN00043: 43 0.856639 0.884030 0.00000000 Energy to separate low and high energystates: 0.16510 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08386 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65460 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868383 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1098 0.0247 2.0966 4.2799 0.0000 1.2480 1.2990 1.0872 2.4755 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4010 0.3172 0.4111 6.0194 0.5063 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.787645 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906713 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6881 0.0983 0.0102 0.5635 1.1246 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3348 0.0014 -1.4305 0.0004 -1.9311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0803 0.4130 1.6703 0.4121 0.0969 0.5000 0.0098 0.5071 :VZZ002: EFG INSIDE SPHERE 2 = -0.363274 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418944 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3699 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.301984 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446336 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3484 0.3605 0.3465 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.117469 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.382210945 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1588308361 = 26.1106105859 sum_i Sigma_oo(i)*n(i)/2= 81.5225134459 *n/2= 81.5538924573 :EORB -0.646062198652 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212482366 Ry :2S 001: 2S -59.140055366 Ry :2PP001: 2P* -50.842004032 Ry :2P 001: 2P -49.924602582 Ry :3S 001: 3S -5.805375454 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.142 0.000 0.000 -399.142 :1S 002: 1S -152.080385848 Ry :2S 002: 2S -11.709564509 Ry :2PP002: 2P* -8.114936759 Ry :2P 002: 2P -8.047621423 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507862084 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.365 0.000 0.000 -789.365 :1S 004: 1S -2844.631944620 Ry :2S 004: 2S -451.616135306 Ry :2PP004: 2P* -425.830437084 Ry :2P 004: 2P -395.465086525 Ry :3S 004: 3S -95.621045620 Ry :3PP004: 3P* -84.755082602 Ry :3P 004: 3P -78.836601755 Ry :3DD004: 3D* -59.814751991 Ry :3D 004: 3D -58.548594759 Ry :4S 004: 4S -18.327202303 Ry :4PP004: 4P* -14.330414553 Ry :4P 004: 4P -13.072678591 Ry :4DD004: 4D* -6.524341088 Ry :4D 004: 4D -6.306238803 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199313 0.000000 14883.119764 14889.319077 :RTO002: 2 12.227403 0.000000 2355.950444 2368.177846 :RTO003: 3 15.205201 0.000000 304.047012 319.252213 :RTO004: 4 321.397523 0.000000 350518.774853 350840.172376 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7192137 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668570 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057826 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189436 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435315 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7293849 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669162 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058568 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189342 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4436005 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001310 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000678 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000287 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000502 :DIS : CHARGE DISTANCE ( 0.0001310 for atom 1 spin 1) 0.0000694 :BIG check (qbig,qrms,qtot) 0.437D-04 0.560D-04 0.694D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73763 DISTAN 0.0000893 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0000617 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 381 :INFO : Reduction 0.5175 Expected 0.4736 Next 0.8505 All 0.4094 :INFO : Bounds 0.200D+00 0.200D+00 0.118D+00 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 3.371 RED 0.518 PRED 0.474 NEXT 0.851 :INFO : DMIXM and Projections 0.118D+00 0.851D+00 :DIRP : |BROYD|= 0.445D-03 |PRATT|= 0.133D-03 ANGLE= 36.7 DEGREES :DIRB : |BROYD|= 0.924D-03 |PRATT|= 0.332D-03 ANGLE= 39.7 DEGREES MSEC1 MIXING SCHEME WITH 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7294665 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668857 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058436 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189427 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435947 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556169 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.515 0.000 0.000 48.515 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.588 0.000 0.000 127.588 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.515 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.588 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.515000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.588000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE777:777. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51518E+00 :EFG001: EFG = 1.64042 *10**21 V / m**2 V20 TOT/SRF= 1.42064 -0.07385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82021 0.00000 0.00000 -0.82021 0.00000 0.00000 0.00000 -0.82021 0.00000 0.00000 -0.82021 0.00000 0.00000 0.00000 1.64042 0.00000 0.00000 1.64042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33866E+00 :EFG002: EFG = -0.46241 *10**21 V / m**2 V20 TOT/SRF= -0.40046 -0.05025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23120 0.00000 0.00000 0.23120 0.00000 0.00000 0.00000 0.23120 0.00000 0.00000 0.23120 0.00000 0.00000 0.00000 -0.46241 0.00000 0.00000 -0.46241 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66616E+00 :EFG003: EFG = 1.22797 *10**21 V / m**2 V20 TOT/SRF= 1.06345 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61399 0.00000 0.00000 -0.61399 0.00000 0.00000 0.00000 -0.61399 0.00000 0.00000 -0.61399 0.00000 0.00000 0.00000 1.22797 0.00000 0.00000 1.22797 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10415E+00 :EFG004: EFG = 1.12962 *10**21 V / m**2 V20 TOT/SRF= 0.97828 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56481 0.00000 0.00000 -0.56481 0.00000 0.00000 0.00000 -0.56481 0.00000 0.00000 -0.56481 0.00000 0.00000 0.00000 1.12962 0.00000 0.00000 1.12962 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.539 0.000 0.000 447.539 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.661 0.000 0.000 917.661 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4697905E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4697905E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817587E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817587E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748375E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748375E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125218E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125218E-02 :DEN : DENSITY INTEGRALS = -15949.685011 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22504 -0.39632 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61764 0.22504 -0.84267 v5,v5c,v5x -1.21080 -0.39632 -0.81447 :VZERY:v0,v0c,v0x -0.76717 0.00000 -0.76717 v5,v5c,v5x -0.76717 0.00000 -0.76717 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64521 v5,v5c,v5x 0.35859 1.00379 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183836 -3.3183836 -3.3132781 -3.3132781 -3.3047183 :EIG00006: -3.3035709 -1.6915408 -1.6741000 -0.7679394 -0.6603304 :EIG00011: -0.5032295 -0.5032295 -0.4785212 -0.4682040 -0.4682040 :EIG00016: -0.3798238 -0.2202445 -0.1124986 0.2689951 0.3085834 :EIG00021: 0.3146061 0.3305851 0.3305851 0.3436039 0.3436039 :EIG00026: 0.3573438 0.4010981 0.4065039 0.4065039 0.4521394 :EIG00031: 0.4521394 0.5172252 0.5505852 0.5810343 0.5852557 :EIG00036: 0.5852557 0.6053558 0.7367721 0.7876906 0.8007454 :EIG00041: 0.8007454 0.8124077 0.8752378 0.8800947 0.8892752 :EIG00046: 0.8892752 0.8987958 0.8987958 0.9006087 0.9022600 :EIG00051: 0.9106278 0.9106278 0.9147785 0.9194135 0.9239814 :EIG00056: 0.9239814 0.9550091 0.9734488 1.0000437 1.0323453 :EIG00061: 1.0557040 1.0892185 1.1239736 1.1239736 1.1247531 :EIG00066: 1.1299684 1.1299684 1.2249194 1.2981119 1.2981119 :EIG00071: 1.3101607 1.3895836 1.4508858 1.4508858 1.4802987 :EIG00076: 1.5034547 1.5183014 1.5730479 1.6779730 1.6779730 :EIG00081: 1.7020080 1.7509300 1.7509300 1.9063429 1.9476878 :EIG00086: 1.9476878 1.9626608 1.9910121 1.9910121 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383764 0.448815 2.00000000 :BAN00029: 29 0.401122 0.452678 2.00000000 :BAN00030: 30 0.424915 0.462988 2.00000000 :BAN00031: 31 0.452139 0.478165 2.00000000 :BAN00032: 32 0.464682 0.523142 2.00000000 :BAN00033: 33 0.491696 0.550585 2.00000000 :BAN00034: 34 0.493218 0.585694 1.99840271 :BAN00035: 35 0.521407 0.585694 1.99690079 :BAN00036: 36 0.530614 0.599407 1.77880755 :BAN00037: 37 0.550831 0.708144 0.12064763 :BAN00038: 38 0.552318 0.738361 0.10523038 :BAN00039: 39 0.627918 0.788796 0.00000000 :BAN00040: 40 0.628342 0.800745 0.00000000 :BAN00041: 41 0.791734 0.876824 0.00000000 :BAN00042: 42 0.812408 0.878025 0.00000000 :BAN00043: 43 0.856641 0.884032 0.00000000 Energy to separate low and high energystates: 0.16510 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08385 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65446 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867506 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1089 0.0246 2.0966 4.2800 0.0000 1.2512 1.2964 1.0854 2.4759 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3173 0.4108 6.0185 0.5063 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.584065 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906737 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0984 0.0102 0.5638 1.1242 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3348 0.0014 -1.4306 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4132 1.6702 0.4121 0.0970 0.5002 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.397991 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418987 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3116 0.3253 0.0161 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.300154 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446340 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3484 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.101642 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.383348914 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.165681997 = 26.1111335671 sum_i Sigma_oo(i)*n(i)/2= 81.5257877812 *n/2= 81.5070079103 :EORB -0.638163194594 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212461593 Ry :2S 001: 2S -59.140047338 Ry :2PP001: 2P* -50.841994195 Ry :2P 001: 2P -49.924592907 Ry :3S 001: 3S -5.805382102 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.035 0.000 0.000 -399.035 :1S 002: 1S -152.080385176 Ry :2S 002: 2S -11.709570141 Ry :2PP002: 2P* -8.114941877 Ry :2P 002: 2P -8.047626562 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507857089 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.076 0.000 0.000 -790.076 :1S 004: 1S -2844.631940663 Ry :2S 004: 2S -451.616132307 Ry :2PP004: 2P* -425.830433912 Ry :2P 004: 2P -395.465083416 Ry :3S 004: 3S -95.621043791 Ry :3PP004: 3P* -84.755080715 Ry :3P 004: 3P -78.836599919 Ry :3DD004: 3D* -59.814750024 Ry :3D 004: 3D -58.548592810 Ry :4S 004: 4S -18.327200790 Ry :4PP004: 4P* -14.330412997 Ry :4P 004: 4P -13.072676995 Ry :4DD004: 4D* -6.524339382 Ry :4D 004: 4D -6.306237082 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199203 0.000000 14883.119433 14889.318636 :RTO002: 2 12.228161 0.000000 2355.950399 2368.178561 :RTO003: 3 15.205199 0.000000 304.047018 319.252217 :RTO004: 4 321.397812 0.000000 350518.774578 350840.172390 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7208262 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659795 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058063 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189868 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435354 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7294665 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668857 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058436 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189427 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435947 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009542 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000359 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000351 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000435 :DIS : CHARGE DISTANCE ( 0.0009542 for atom 1 spin 1) 0.0002672 :BIG check (qbig,qrms,qtot) 0.318D-03 0.338D-03 0.267D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73752 DISTAN 0.0002401 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0003474 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.342D+01 :INFO : Number of Memory Steps 8 Skipping 382 :INFO : Reduction 4.4083 Expected 0.8505 Next 0.1514 All 5.2569 :INFO : Bounds 0.588D-01 0.200D+00 0.660D+00 0.588D-01 :DIRM : MEMORY 8/8 RESCALE 3.420 RED 4.408 PRED 0.851 NEXT 0.151 :INFO : DMIXM and Projections 0.588D-01 0.151D+00 :DIRP : |BROYD|= 0.426D-03 |PRATT|= 0.181D-03 ANGLE= 52.1 DEGREES :DIRB : |BROYD|= 0.891D-03 |PRATT|= 0.875D-03 ANGLE= 62.9 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7296440 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668607 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058222 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189271 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435680 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549374 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.504 0.000 0.000 48.504 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.585 0.000 0.000 127.585 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.504 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.585 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.504000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.585000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE778:778. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51516E+00 :EFG001: EFG = 1.62622 *10**21 V / m**2 V20 TOT/SRF= 1.40834 -0.07393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81311 0.00000 0.00000 -0.81311 0.00000 0.00000 0.00000 -0.81311 0.00000 0.00000 -0.81311 0.00000 0.00000 0.00000 1.62622 0.00000 0.00000 1.62622 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33864E+00 :EFG002: EFG = -0.46593 *10**21 V / m**2 V20 TOT/SRF= -0.40350 -0.05028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23296 0.00000 0.00000 0.23296 0.00000 0.00000 0.00000 0.23296 0.00000 0.00000 0.23296 0.00000 0.00000 0.00000 -0.46593 0.00000 0.00000 -0.46593 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66618E+00 :EFG003: EFG = 1.22744 *10**21 V / m**2 V20 TOT/SRF= 1.06299 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61372 0.00000 0.00000 -0.61372 0.00000 0.00000 0.00000 -0.61372 0.00000 0.00000 -0.61372 0.00000 0.00000 0.00000 1.22744 0.00000 0.00000 1.22744 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10417E+00 :EFG004: EFG = 1.12987 *10**21 V / m**2 V20 TOT/SRF= 0.97850 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56493 0.00000 0.00000 -0.56493 0.00000 0.00000 0.00000 -0.56493 0.00000 0.00000 -0.56493 0.00000 0.00000 0.00000 1.12987 0.00000 0.00000 1.12987 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.974 0.000 0.000 447.974 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.415 0.000 0.000 917.415 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696669E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4696669E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815998E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815998E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748358E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748358E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125279E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125279E-02 :DEN : DENSITY INTEGRALS = -15949.684636 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22505 -0.39640 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61763 0.22505 -0.84268 v5,v5c,v5x -1.21087 -0.39640 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00380 -0.64521 v5,v5c,v5x 0.35859 1.00380 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184224 -3.3184224 -3.3133169 -3.3133169 -3.3047043 :EIG00006: -3.3035568 -1.6915293 -1.6740890 -0.7679224 -0.6603110 :EIG00011: -0.5032156 -0.5032156 -0.4785097 -0.4681908 -0.4681908 :EIG00016: -0.3798131 -0.2202602 -0.1125121 0.2689965 0.3085818 :EIG00021: 0.3146257 0.3306003 0.3306003 0.3435943 0.3435943 :EIG00026: 0.3573398 0.4010573 0.4064912 0.4064912 0.4521565 :EIG00031: 0.4521565 0.5172282 0.5505412 0.5810404 0.5852450 :EIG00036: 0.5852450 0.6053121 0.7367774 0.7876983 0.8007411 :EIG00041: 0.8007411 0.8124167 0.8752095 0.8801048 0.8892839 :EIG00046: 0.8892839 0.8988027 0.8988027 0.9006164 0.9022672 :EIG00051: 0.9106343 0.9106343 0.9147792 0.9194224 0.9239892 :EIG00056: 0.9239892 0.9550244 0.9734531 1.0000562 1.0323528 :EIG00061: 1.0557198 1.0892210 1.1239743 1.1239743 1.1247658 :EIG00066: 1.1299728 1.1299728 1.2249279 1.2981171 1.2981171 :EIG00071: 1.3101703 1.3895829 1.4508864 1.4508864 1.4802834 :EIG00076: 1.5034472 1.5183029 1.5730613 1.6779736 1.6779736 :EIG00081: 1.7019971 1.7509397 1.7509397 1.9063471 1.9476944 :EIG00086: 1.9476944 1.9626666 1.9910136 1.9910136 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383772 0.448805 2.00000000 :BAN00029: 29 0.401081 0.452687 2.00000000 :BAN00030: 30 0.424926 0.462978 2.00000000 :BAN00031: 31 0.452156 0.478138 2.00000000 :BAN00032: 32 0.464672 0.523145 2.00000000 :BAN00033: 33 0.491692 0.550541 2.00000000 :BAN00034: 34 0.493200 0.585683 1.99842084 :BAN00035: 35 0.521386 0.585683 1.99694224 :BAN00036: 36 0.530606 0.599413 1.77863119 :BAN00037: 37 0.550809 0.708139 0.12071395 :BAN00038: 38 0.552299 0.738363 0.10529178 :BAN00039: 39 0.627891 0.788796 0.00000000 :BAN00040: 40 0.628315 0.800741 0.00000000 :BAN00041: 41 0.791731 0.876834 0.00000000 :BAN00042: 42 0.812417 0.878034 0.00000000 :BAN00043: 43 0.856648 0.884038 0.00000000 Energy to separate low and high energystates: 0.16508 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08385 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65446 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867613 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1090 0.0246 2.0966 4.2800 0.0000 1.2511 1.2966 1.0855 2.4759 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3173 0.4108 6.0186 0.5063 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.597259 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906734 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0984 0.0102 0.5638 1.1242 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3348 0.0014 -1.4306 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4132 1.6702 0.4121 0.0970 0.5001 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.397123 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418973 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3116 0.3253 0.0161 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.300308 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446331 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3562 0.2883 0.3484 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.102604 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.383525752 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.165681997 = 26.1111335671 sum_i Sigma_oo(i)*n(i)/2= 81.5257877812 *n/2= 81.5070079103 :EORB -0.638163194594 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212480601 Ry :2S 001: 2S -59.140064726 Ry :2PP001: 2P* -50.842011709 Ry :2P 001: 2P -49.924610412 Ry :3S 001: 3S -5.805403100 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.353 0.000 0.000 -399.353 :1S 002: 1S -152.080408920 Ry :2S 002: 2S -11.709589015 Ry :2PP002: 2P* -8.114961186 Ry :2P 002: 2P -8.047645852 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507840555 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 789.867 0.000 0.000 -789.867 :1S 004: 1S -2844.631929614 Ry :2S 004: 2S -451.616123418 Ry :2PP004: 2P* -425.830424566 Ry :2P 004: 2P -395.465074232 Ry :3S 004: 3S -95.621038568 Ry :3PP004: 3P* -84.755075318 Ry :3P 004: 3P -78.836594677 Ry :3DD004: 3D* -59.814744325 Ry :3D 004: 3D -58.548587171 Ry :4S 004: 4S -18.327196671 Ry :4PP004: 4P* -14.330408729 Ry :4P 004: 4P -13.072672591 Ry :4DD004: 4D* -6.524334527 Ry :4D 004: 4D -6.306232169 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199222 0.000000 14883.119435 14889.318658 :RTO002: 2 12.228229 0.000000 2355.950427 2368.178655 :RTO003: 3 15.205210 0.000000 304.047017 319.252227 :RTO004: 4 321.398199 0.000000 350518.774364 350840.172563 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7206613 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8660871 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058029 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189733 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435273 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7296440 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668607 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058222 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189271 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435680 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008905 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000251 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000382 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000317 :DIS : CHARGE DISTANCE ( 0.0008905 for atom 1 spin 1) 0.0002464 :BIG check (qbig,qrms,qtot) 0.297D-03 0.315D-03 0.246D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73782 DISTAN 0.0002107 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0003165 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 383 :INFO : Reduction 0.8946 Expected 0.1514 Next 0.1290 All 0.9096 :INFO : Bounds 0.646D-01 0.200D+00 0.775D+00 0.646D-01 :DIRM : MEMORY 8/8 RESCALE 3.476 RED 0.895 PRED 0.151 NEXT 0.129 :INFO : DMIXM and Projections 0.646D-01 0.129D+00 :DIRP : |BROYD|= 0.563D-03 |PRATT|= 0.178D-03 ANGLE= 123.2 DEGREES :DIRB : |BROYD|= 0.119D-02 |PRATT|= 0.876D-03 ANGLE= 115.3 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7295223 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668647 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058391 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189463 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435887 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549397 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.621 0.000 0.000 48.621 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.548 0.000 0.000 127.548 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.621 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.548 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.621000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.548000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE779:779. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51518E+00 :EFG001: EFG = 1.64581 *10**21 V / m**2 V20 TOT/SRF= 1.42531 -0.07382 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82291 0.00000 0.00000 -0.82291 0.00000 0.00000 0.00000 -0.82291 0.00000 0.00000 -0.82291 0.00000 0.00000 0.00000 1.64581 0.00000 0.00000 1.64581 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33866E+00 :EFG002: EFG = -0.45905 *10**21 V / m**2 V20 TOT/SRF= -0.39755 -0.05021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22953 0.00000 0.00000 0.22953 0.00000 0.00000 0.00000 0.22953 0.00000 0.00000 0.22953 0.00000 0.00000 0.00000 -0.45905 0.00000 0.00000 -0.45905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66617E+00 :EFG003: EFG = 1.22642 *10**21 V / m**2 V20 TOT/SRF= 1.06211 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61321 0.00000 0.00000 -0.61321 0.00000 0.00000 0.00000 -0.61321 0.00000 0.00000 -0.61321 0.00000 0.00000 0.00000 1.22642 0.00000 0.00000 1.22642 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10416E+00 :EFG004: EFG = 1.12912 *10**21 V / m**2 V20 TOT/SRF= 0.97785 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56456 0.00000 0.00000 -0.56456 0.00000 0.00000 0.00000 -0.56456 0.00000 0.00000 -0.56456 0.00000 0.00000 0.00000 1.12912 0.00000 0.00000 1.12912 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.495 0.000 0.000 447.495 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.262 0.000 0.000 918.262 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4697698E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4697698E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819117E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819117E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748261E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748261E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125157E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125157E-02 :DEN : DENSITY INTEGRALS = -15949.687038 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22504 -0.39632 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61763 0.22504 -0.84268 v5,v5c,v5x -1.21081 -0.39632 -0.81449 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00381 -0.64521 v5,v5c,v5x 0.35859 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183727 -3.3183727 -3.3132671 -3.3132671 -3.3047281 :EIG00006: -3.3035806 -1.6915334 -1.6740927 -0.7679297 -0.6603192 :EIG00011: -0.5032218 -0.5032218 -0.4785146 -0.4681965 -0.4681965 :EIG00016: -0.3798167 -0.2202423 -0.1124973 0.2690022 0.3085818 :EIG00021: 0.3146175 0.3305937 0.3305937 0.3436044 0.3436044 :EIG00026: 0.3573512 0.4011080 0.4065061 0.4065061 0.4521486 :EIG00031: 0.4521486 0.5172207 0.5505966 0.5810308 0.5852556 :EIG00036: 0.5852556 0.6053680 0.7367749 0.7876937 0.8007462 :EIG00041: 0.8007462 0.8124125 0.8752458 0.8801029 0.8892829 :EIG00046: 0.8892829 0.8988027 0.8988027 0.9006158 0.9022661 :EIG00051: 0.9106351 0.9106351 0.9147820 0.9194205 0.9239894 :EIG00056: 0.9239894 0.9550155 0.9734550 1.0000502 1.0323503 :EIG00061: 1.0557110 1.0892230 1.1239778 1.1239778 1.1247563 :EIG00066: 1.1299741 1.1299741 1.2249222 1.2981166 1.2981166 :EIG00071: 1.3101663 1.3895880 1.4508896 1.4508896 1.4803039 :EIG00076: 1.5034575 1.5183013 1.5730513 1.6779768 1.6779768 :EIG00081: 1.7020105 1.7509356 1.7509356 1.9063467 1.9476912 :EIG00086: 1.9476912 1.9626633 1.9910158 1.9910158 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383772 0.448817 2.00000000 :BAN00029: 29 0.401132 0.452687 2.00000000 :BAN00030: 30 0.424922 0.462988 2.00000000 :BAN00031: 31 0.452149 0.478171 2.00000000 :BAN00032: 32 0.464683 0.523138 2.00000000 :BAN00033: 33 0.491696 0.550597 2.00000000 :BAN00034: 34 0.493220 0.585694 1.99840030 :BAN00035: 35 0.521410 0.585694 1.99689588 :BAN00036: 36 0.530614 0.599404 1.77887723 :BAN00037: 37 0.550838 0.708146 0.12062164 :BAN00038: 38 0.552324 0.738364 0.10520495 :BAN00039: 39 0.627925 0.788798 0.00000000 :BAN00040: 40 0.628348 0.800746 0.00000000 :BAN00041: 41 0.791735 0.876832 0.00000000 :BAN00042: 42 0.812413 0.878032 0.00000000 :BAN00043: 43 0.856647 0.884038 0.00000000 Energy to separate low and high energystates: 0.16510 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08385 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65446 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867510 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1089 0.0246 2.0966 4.2800 0.0000 1.2512 1.2964 1.0854 2.4759 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3173 0.4108 6.0185 0.5063 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.578444 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906745 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0984 0.0102 0.5638 1.1242 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3348 0.0014 -1.4306 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4132 1.6702 0.4121 0.0970 0.5002 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.398519 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418975 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3116 0.3253 0.0161 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.300288 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446335 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3484 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.101582 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.382972308 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.165681997 = 26.1111335671 sum_i Sigma_oo(i)*n(i)/2= 81.5257877812 *n/2= 81.5070079103 :EORB -0.638163194594 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212427542 Ry :2S 001: 2S -59.140024658 Ry :2PP001: 2P* -50.841969819 Ry :2P 001: 2P -49.924568684 Ry :3S 001: 3S -5.805377661 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.014 0.000 0.000 -399.014 :1S 002: 1S -152.080373254 Ry :2S 002: 2S -11.709566707 Ry :2PP002: 2P* -8.114937734 Ry :2P 002: 2P -8.047622450 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507847445 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.679 0.000 0.000 -790.679 :1S 004: 1S -2844.631925553 Ry :2S 004: 2S -451.616118805 Ry :2PP004: 2P* -425.830420076 Ry :2P 004: 2P -395.465069699 Ry :3S 004: 3S -95.621033129 Ry :3PP004: 3P* -84.755069912 Ry :3P 004: 3P -78.836589258 Ry :3DD004: 3D* -59.814738980 Ry :3D 004: 3D -58.548581817 Ry :4S 004: 4S -18.327192704 Ry :4PP004: 4P* -14.330404956 Ry :4P 004: 4P -13.072669040 Ry :4DD004: 4D* -6.524331537 Ry :4D 004: 4D -6.306229262 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199247 0.000000 14883.119023 14889.318270 :RTO002: 2 12.228189 0.000000 2355.950343 2368.178532 :RTO003: 3 15.205193 0.000000 304.047022 319.252215 :RTO004: 4 321.397838 0.000000 350518.773995 350840.171833 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7208356 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659835 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058138 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189747 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435313 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7295223 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668647 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058391 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189463 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435887 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009613 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000276 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000242 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000433 :DIS : CHARGE DISTANCE ( 0.0009613 for atom 1 spin 1) 0.0002641 :BIG check (qbig,qrms,qtot) 0.320D-03 0.340D-03 0.264D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73777 DISTAN 0.0002527 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0003565 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 384 :INFO : Reduction 1.1634 Expected 0.1290 Next 0.1054 All 1.1296 :INFO : Bounds 0.572D-01 0.200D+00 0.949D+00 0.572D-01 :DIRM : MEMORY 8/8 RESCALE 3.527 RED 1.163 PRED 0.129 NEXT 0.105 :INFO : DMIXM and Projections 0.572D-01 0.105D+00 :DIRP : |BROYD|= 0.346D-03 |PRATT|= 0.192D-03 ANGLE= 127.8 DEGREES :DIRB : |BROYD|= 0.715D-03 |PRATT|= 0.876D-03 ANGLE= 132.8 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7295058 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668629 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058460 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189496 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435886 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549383 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.481 0.000 0.000 48.481 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.583 0.000 0.000 127.583 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.481 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.583 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.481000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.583000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE780:780. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51518E+00 :EFG001: EFG = 1.65399 *10**21 V / m**2 V20 TOT/SRF= 1.43240 -0.07377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82700 0.00000 0.00000 -0.82700 0.00000 0.00000 0.00000 -0.82700 0.00000 0.00000 -0.82700 0.00000 0.00000 0.00000 1.65399 0.00000 0.00000 1.65399 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33866E+00 :EFG002: EFG = -0.45697 *10**21 V / m**2 V20 TOT/SRF= -0.39575 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22849 0.00000 0.00000 0.22849 0.00000 0.00000 0.00000 0.22849 0.00000 0.00000 0.22849 0.00000 0.00000 0.00000 -0.45697 0.00000 0.00000 -0.45697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66617E+00 :EFG003: EFG = 1.22522 *10**21 V / m**2 V20 TOT/SRF= 1.06107 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61261 0.00000 0.00000 -0.61261 0.00000 0.00000 0.00000 -0.61261 0.00000 0.00000 -0.61261 0.00000 0.00000 0.00000 1.22522 0.00000 0.00000 1.22522 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10416E+00 :EFG004: EFG = 1.12825 *10**21 V / m**2 V20 TOT/SRF= 0.97709 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56412 0.00000 0.00000 -0.56412 0.00000 0.00000 0.00000 -0.56412 0.00000 0.00000 -0.56412 0.00000 0.00000 0.00000 1.12825 0.00000 0.00000 1.12825 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.462 0.000 0.000 447.462 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.637 0.000 0.000 918.637 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4699560E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4699560E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820386E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820386E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748128E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748128E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125082E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125082E-02 :DEN : DENSITY INTEGRALS = -15949.689129 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22505 -0.39631 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61763 0.22505 -0.84268 v5,v5c,v5x -1.21080 -0.39631 -0.81449 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00381 -0.64521 v5,v5c,v5x 0.35860 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183410 -3.3183410 -3.3132354 -3.3132354 -3.3047341 :EIG00006: -3.3035866 -1.6915292 -1.6740887 -0.7679239 -0.6603123 :EIG00011: -0.5032177 -0.5032177 -0.4785110 -0.4681926 -0.4681926 :EIG00016: -0.3798121 -0.2202351 -0.1124909 0.2690117 0.3085846 :EIG00021: 0.3146242 0.3305990 0.3305990 0.3436104 0.3436104 :EIG00026: 0.3573626 0.4011356 0.4065133 0.4065133 0.4521546 :EIG00031: 0.4521546 0.5172199 0.5506292 0.5810308 0.5852637 :EIG00036: 0.5852637 0.6054011 0.7367786 0.7876947 0.8007521 :EIG00041: 0.8007521 0.8124134 0.8752667 0.8801077 0.8892872 :EIG00046: 0.8892872 0.8988064 0.8988064 0.9006194 0.9022699 :EIG00051: 0.9106394 0.9106394 0.9147853 0.9194250 0.9239941 :EIG00056: 0.9239941 0.9550183 0.9734593 1.0000542 1.0323524 :EIG00061: 1.0557144 1.0892271 1.1239830 1.1239830 1.1247587 :EIG00066: 1.1299785 1.1299785 1.2249255 1.2981207 1.2981207 :EIG00071: 1.3101689 1.3895931 1.4508948 1.4508948 1.4803143 :EIG00076: 1.5034611 1.5183045 1.5730533 1.6779812 1.6779812 :EIG00081: 1.7020168 1.7509402 1.7509402 1.9063497 1.9476947 :EIG00086: 1.9476947 1.9626653 1.9910187 1.9910187 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383779 0.448824 2.00000000 :BAN00029: 29 0.401159 0.452695 2.00000000 :BAN00030: 30 0.424928 0.462997 2.00000000 :BAN00031: 31 0.452155 0.478190 2.00000000 :BAN00032: 32 0.464691 0.523137 2.00000000 :BAN00033: 33 0.491703 0.550629 2.00000000 :BAN00034: 34 0.493234 0.585702 1.99839233 :BAN00035: 35 0.521426 0.585702 1.99687861 :BAN00036: 36 0.530623 0.599405 1.77898308 :BAN00037: 37 0.550855 0.708153 0.12058038 :BAN00038: 38 0.552339 0.738370 0.10516560 :BAN00039: 39 0.627946 0.788802 0.00000000 :BAN00040: 40 0.628369 0.800752 0.00000000 :BAN00041: 41 0.791740 0.876837 0.00000000 :BAN00042: 42 0.812413 0.878036 0.00000000 :BAN00043: 43 0.856650 0.884042 0.00000000 Energy to separate low and high energystates: 0.16511 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08385 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65447 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867436 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1088 0.0246 2.0966 4.2800 0.0000 1.2513 1.2963 1.0853 2.4759 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3173 0.4108 6.0185 0.5064 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.568813 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906761 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0984 0.0102 0.5638 1.1242 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3349 0.0014 -1.4306 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4132 1.6703 0.4121 0.0970 0.5002 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.399029 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418969 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3116 0.3253 0.0161 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.300389 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446340 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3484 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.101124 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.382305987 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.165681997 = 26.1111335671 sum_i Sigma_oo(i)*n(i)/2= 81.5257877812 *n/2= 81.5070079103 :EORB -0.638163194594 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212387666 Ry :2S 001: 2S -59.139989222 Ry :2PP001: 2P* -50.841933543 Ry :2P 001: 2P -49.924532487 Ry :3S 001: 3S -5.805357670 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.034 0.000 0.000 -399.034 :1S 002: 1S -152.080357612 Ry :2S 002: 2S -11.709556166 Ry :2PP002: 2P* -8.114926741 Ry :2P 002: 2P -8.047611478 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507842014 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.062 0.000 0.000 -791.062 :1S 004: 1S -2844.631922683 Ry :2S 004: 2S -451.616115604 Ry :2PP004: 2P* -425.830416962 Ry :2P 004: 2P -395.465066556 Ry :3S 004: 3S -95.621029229 Ry :3PP004: 3P* -84.755066042 Ry :3P 004: 3P -78.836585361 Ry :3DD004: 3D* -59.814735168 Ry :3D 004: 3D -58.548577993 Ry :4S 004: 4S -18.327188423 Ry :4PP004: 4P* -14.330400667 Ry :4P 004: 4P -13.072664736 Ry :4DD004: 4D* -6.524327220 Ry :4D 004: 4D -6.306224941 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199289 0.000000 14883.118690 14889.317979 :RTO002: 2 12.228183 0.000000 2355.950285 2368.178467 :RTO003: 3 15.205189 0.000000 304.047027 319.252215 :RTO004: 4 321.397875 0.000000 350518.774045 350840.171920 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7209514 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659100 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058305 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189687 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435362 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7295058 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668629 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058460 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189496 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435886 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010494 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000232 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000179 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000420 :DIS : CHARGE DISTANCE ( 0.0010494 for atom 1 spin 1) 0.0002831 :BIG check (qbig,qrms,qtot) 0.350D-03 0.371D-03 0.283D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73797 DISTAN 0.0002764 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0003879 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 385 :INFO : Reduction 1.0911 Expected 0.1054 Next 0.0967 All 1.0886 :INFO : Bounds 0.526D-01 0.200D+00 0.103D+01 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 3.575 RED 1.091 PRED 0.105 NEXT 0.097 :INFO : DMIXM and Projections 0.526D-01 0.967D-01 :DIRP : |BROYD|= 0.191D-03 |PRATT|= 0.195D-03 ANGLE= 125.6 DEGREES :DIRB : |BROYD|= 0.508D-03 |PRATT|= 0.877D-03 ANGLE= 137.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7295031 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668614 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058508 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189496 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435867 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549378 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.428 0.000 0.000 48.428 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.575 0.000 0.000 127.575 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.428 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.575 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.428000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.575000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE781:781. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51518E+00 :EFG001: EFG = 1.65859 *10**21 V / m**2 V20 TOT/SRF= 1.43638 -0.07374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82930 0.00000 0.00000 -0.82930 0.00000 0.00000 0.00000 -0.82930 0.00000 0.00000 -0.82930 0.00000 0.00000 0.00000 1.65859 0.00000 0.00000 1.65859 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33867E+00 :EFG002: EFG = -0.45671 *10**21 V / m**2 V20 TOT/SRF= -0.39552 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22836 0.00000 0.00000 0.22836 0.00000 0.00000 0.00000 0.22836 0.00000 0.00000 0.22836 0.00000 0.00000 0.00000 -0.45671 0.00000 0.00000 -0.45671 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66618E+00 :EFG003: EFG = 1.22484 *10**21 V / m**2 V20 TOT/SRF= 1.06074 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61242 0.00000 0.00000 -0.61242 0.00000 0.00000 0.00000 -0.61242 0.00000 0.00000 -0.61242 0.00000 0.00000 0.00000 1.22484 0.00000 0.00000 1.22484 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10416E+00 :EFG004: EFG = 1.12764 *10**21 V / m**2 V20 TOT/SRF= 0.97657 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56382 0.00000 0.00000 -0.56382 0.00000 0.00000 0.00000 -0.56382 0.00000 0.00000 -0.56382 0.00000 0.00000 0.00000 1.12764 0.00000 0.00000 1.12764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.489 0.000 0.000 447.489 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.667 0.000 0.000 918.667 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4700955E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4700955E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820806E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820806E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748062E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748062E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125057E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125057E-02 :DEN : DENSITY INTEGRALS = -15949.689298 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22505 -0.39630 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61763 0.22505 -0.84268 v5,v5c,v5x -1.21079 -0.39630 -0.81449 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00381 -0.64521 v5,v5c,v5x 0.35860 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183212 -3.3183212 -3.3132155 -3.3132155 -3.3047396 :EIG00006: -3.3035922 -1.6915301 -1.6740896 -0.7679234 -0.6603111 :EIG00011: -0.5032181 -0.5032181 -0.4785117 -0.4681932 -0.4681932 :EIG00016: -0.3798120 -0.2202314 -0.1124870 0.2690163 0.3085866 :EIG00021: 0.3146253 0.3305998 0.3305998 0.3436133 0.3436133 :EIG00026: 0.3573684 0.4011529 0.4065169 0.4065169 0.4521556 :EIG00031: 0.4521556 0.5172180 0.5506497 0.5810304 0.5852680 :EIG00036: 0.5852680 0.6054220 0.7367804 0.7876930 0.8007553 :EIG00041: 0.8007553 0.8124110 0.8752790 0.8801060 0.8892853 :EIG00046: 0.8892853 0.8988041 0.8988041 0.9006170 0.9022684 :EIG00051: 0.9106371 0.9106371 0.9147854 0.9194232 0.9239922 :EIG00056: 0.9239922 0.9550181 0.9734577 1.0000544 1.0323501 :EIG00061: 1.0557142 1.0892278 1.1239852 1.1239852 1.1247592 :EIG00066: 1.1299790 1.1299790 1.2249261 1.2981218 1.2981218 :EIG00071: 1.3101682 1.3895948 1.4508971 1.4508971 1.4803200 :EIG00076: 1.5034625 1.5183068 1.5730532 1.6779826 1.6779826 :EIG00081: 1.7020194 1.7509415 1.7509415 1.9063500 1.9476961 :EIG00086: 1.9476961 1.9626649 1.9910188 1.9910188 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383781 0.448828 2.00000000 :BAN00029: 29 0.401177 0.452697 2.00000000 :BAN00030: 30 0.424930 0.463001 2.00000000 :BAN00031: 31 0.452156 0.478202 2.00000000 :BAN00032: 32 0.464695 0.523135 2.00000000 :BAN00033: 33 0.491708 0.550650 2.00000000 :BAN00034: 34 0.493242 0.585706 1.99838796 :BAN00035: 35 0.521436 0.585706 1.99686942 :BAN00036: 36 0.530628 0.599405 1.77904710 :BAN00037: 37 0.550865 0.708158 0.12055490 :BAN00038: 38 0.552348 0.738373 0.10514062 :BAN00039: 39 0.627958 0.788804 0.00000000 :BAN00040: 40 0.628382 0.800755 0.00000000 :BAN00041: 41 0.791743 0.876835 0.00000000 :BAN00042: 42 0.812411 0.878035 0.00000000 :BAN00043: 43 0.856648 0.884041 0.00000000 Energy to separate low and high energystates: 0.16511 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08385 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65447 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867391 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1088 0.0246 2.0966 4.2800 0.0000 1.2514 1.2963 1.0852 2.4759 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3173 0.4108 6.0184 0.5064 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.562329 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906768 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0984 0.0102 0.5638 1.1242 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3349 0.0014 -1.4306 0.0004 -1.9311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4132 1.6703 0.4121 0.0970 0.5002 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.399216 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418967 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3116 0.3253 0.0162 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.300401 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446347 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3484 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.100799 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.382005976 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.165681997 = 26.1111335671 sum_i Sigma_oo(i)*n(i)/2= 81.5257877812 *n/2= 81.5070079103 :EORB -0.638163194594 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212370991 Ry :2S 001: 2S -59.139970984 Ry :2PP001: 2P* -50.841915337 Ry :2P 001: 2P -49.924514280 Ry :3S 001: 3S -5.805345753 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.081 0.000 0.000 -399.081 :1S 002: 1S -152.080352630 Ry :2S 002: 2S -11.709550434 Ry :2PP002: 2P* -8.114921047 Ry :2P 002: 2P -8.047605783 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507841480 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.104 0.000 0.000 -791.104 :1S 004: 1S -2844.631934892 Ry :2S 004: 2S -451.616126364 Ry :2PP004: 2P* -425.830428059 Ry :2P 004: 2P -395.465077535 Ry :3S 004: 3S -95.621036946 Ry :3PP004: 3P* -84.755073909 Ry :3P 004: 3P -78.836593072 Ry :3DD004: 3D* -59.814743300 Ry :3D 004: 3D -58.548586070 Ry :4S 004: 4S -18.327192703 Ry :4PP004: 4P* -14.330404816 Ry :4P 004: 4P -13.072668694 Ry :4DD004: 4D* -6.524330838 Ry :4D 004: 4D -6.306228499 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199314 0.000000 14883.118576 14889.317891 :RTO002: 2 12.228171 0.000000 2355.950260 2368.178431 :RTO003: 3 15.205188 0.000000 304.047029 319.252217 :RTO004: 4 321.398029 0.000000 350518.774659 350840.172687 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7210174 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8658650 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058373 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189673 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435428 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7295031 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668614 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058508 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189496 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435867 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011078 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000216 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000176 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000381 :DIS : CHARGE DISTANCE ( 0.0011078 for atom 1 spin 1) 0.0002963 :BIG check (qbig,qrms,qtot) 0.369D-03 0.392D-03 0.296D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73791 DISTAN 0.0002886 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0004096 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 386 :INFO : Reduction 1.0499 Expected 0.0967 Next 0.0889 All 1.0552 :INFO : Bounds 0.498D-01 0.200D+00 0.113D+01 0.498D-01 :DIRM : MEMORY 8/8 RESCALE 3.629 RED 1.050 PRED 0.097 NEXT 0.089 :INFO : DMIXM and Projections 0.498D-01 0.889D-01 :DIRP : |BROYD|= 0.167D-03 |PRATT|= 0.196D-03 ANGLE= 41.7 DEGREES :DIRB : |BROYD|= 0.498D-03 |PRATT|= 0.877D-03 ANGLE= 38.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7295057 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668630 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058461 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189508 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435872 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549375 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.408 0.000 0.000 48.408 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.563 0.000 0.000 127.563 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.408 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.563 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.408000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.563000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE782:782. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51518E+00 :EFG001: EFG = 1.65371 *10**21 V / m**2 V20 TOT/SRF= 1.43215 -0.07377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82685 0.00000 0.00000 -0.82685 0.00000 0.00000 0.00000 -0.82685 0.00000 0.00000 -0.82685 0.00000 0.00000 0.00000 1.65371 0.00000 0.00000 1.65371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33866E+00 :EFG002: EFG = -0.45739 *10**21 V / m**2 V20 TOT/SRF= -0.39611 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22869 0.00000 0.00000 0.22869 0.00000 0.00000 0.00000 0.22869 0.00000 0.00000 0.22869 0.00000 0.00000 0.00000 -0.45739 0.00000 0.00000 -0.45739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66618E+00 :EFG003: EFG = 1.22495 *10**21 V / m**2 V20 TOT/SRF= 1.06084 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61248 0.00000 0.00000 -0.61248 0.00000 0.00000 0.00000 -0.61248 0.00000 0.00000 -0.61248 0.00000 0.00000 0.00000 1.22495 0.00000 0.00000 1.22495 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10416E+00 :EFG004: EFG = 1.12770 *10**21 V / m**2 V20 TOT/SRF= 0.97662 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56385 0.00000 0.00000 -0.56385 0.00000 0.00000 0.00000 -0.56385 0.00000 0.00000 -0.56385 0.00000 0.00000 0.00000 1.12770 0.00000 0.00000 1.12770 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.494 0.000 0.000 447.494 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.672 0.000 0.000 918.672 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4699820E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4699820E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820327E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2820327E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748096E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748096E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125073E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125073E-02 :DEN : DENSITY INTEGRALS = -15949.689057 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22505 -0.39631 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61762 0.22505 -0.84268 v5,v5c,v5x -1.21080 -0.39631 -0.81449 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00381 -0.64521 v5,v5c,v5x 0.35860 1.00381 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183411 -3.3183411 -3.3132354 -3.3132354 -3.3047336 :EIG00006: -3.3035862 -1.6915287 -1.6740882 -0.7679217 -0.6603092 :EIG00011: -0.5032169 -0.5032169 -0.4785104 -0.4681920 -0.4681920 :EIG00016: -0.3798110 -0.2202354 -0.1124913 0.2690129 0.3085847 :EIG00021: 0.3146268 0.3306010 0.3306010 0.3436103 0.3436103 :EIG00026: 0.3573636 0.4011353 0.4065131 0.4065131 0.4521572 :EIG00031: 0.4521572 0.5172200 0.5506291 0.5810311 0.5852637 :EIG00036: 0.5852637 0.6054009 0.7367792 0.7876946 0.8007521 :EIG00041: 0.8007521 0.8124133 0.8752664 0.8801082 0.8892873 :EIG00046: 0.8892873 0.8988063 0.8988063 0.9006191 0.9022700 :EIG00051: 0.9106393 0.9106393 0.9147852 0.9194253 0.9239942 :EIG00056: 0.9239942 0.9550190 0.9734593 1.0000551 1.0323526 :EIG00061: 1.0557152 1.0892275 1.1239833 1.1239833 1.1247598 :EIG00066: 1.1299790 1.1299790 1.2249263 1.2981212 1.2981212 :EIG00071: 1.3101697 1.3895932 1.4508951 1.4508951 1.4803138 :EIG00076: 1.5034606 1.5183048 1.5730539 1.6779814 1.6779814 :EIG00081: 1.7020165 1.7509412 1.7509412 1.9063499 1.9476953 :EIG00086: 1.9476953 1.9626656 1.9910186 1.9910186 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383781 0.448825 2.00000000 :BAN00029: 29 0.401159 0.452697 2.00000000 :BAN00030: 30 0.424930 0.462997 2.00000000 :BAN00031: 31 0.452157 0.478190 2.00000000 :BAN00032: 32 0.464691 0.523137 2.00000000 :BAN00033: 33 0.491704 0.550629 2.00000000 :BAN00034: 34 0.493234 0.585702 1.99839274 :BAN00035: 35 0.521426 0.585702 1.99687963 :BAN00036: 36 0.530623 0.599406 1.77897915 :BAN00037: 37 0.550855 0.708154 0.12058177 :BAN00038: 38 0.552339 0.738370 0.10516672 :BAN00039: 39 0.627946 0.788802 0.00000000 :BAN00040: 40 0.628369 0.800752 0.00000000 :BAN00041: 41 0.791740 0.876837 0.00000000 :BAN00042: 42 0.812413 0.878037 0.00000000 :BAN00043: 43 0.856650 0.884042 0.00000000 Energy to separate low and high energystates: 0.16511 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08385 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65447 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867435 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1088 0.0246 2.0966 4.2800 0.0000 1.2513 1.2963 1.0853 2.4759 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3173 0.4108 6.0185 0.5064 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.568938 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906762 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0984 0.0102 0.5638 1.1242 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3349 0.0014 -1.4306 0.0004 -1.9311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4132 1.6703 0.4121 0.0970 0.5002 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.398999 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418963 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3116 0.3253 0.0161 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.300436 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446343 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3563 0.2883 0.3484 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.101086 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.382256817 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.165681997 = 26.1111335671 sum_i Sigma_oo(i)*n(i)/2= 81.5257877812 *n/2= 81.5070079103 :EORB -0.638163194594 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212386414 Ry :2S 001: 2S -59.139988235 Ry :2PP001: 2P* -50.841932499 Ry :2P 001: 2P -49.924531448 Ry :3S 001: 3S -5.805357518 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.066 0.000 0.000 -399.066 :1S 002: 1S -152.080358299 Ry :2S 002: 2S -11.709556529 Ry :2PP002: 2P* -8.114927127 Ry :2P 002: 2P -8.047611863 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507838709 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.104 0.000 0.000 -791.104 :1S 004: 1S -2844.631926110 Ry :2S 004: 2S -451.616118501 Ry :2PP004: 2P* -425.830419980 Ry :2P 004: 2P -395.465069531 Ry :3S 004: 3S -95.621031052 Ry :3PP004: 3P* -84.755067918 Ry :3P 004: 3P -78.836587182 Ry :3DD004: 3D* -59.814737136 Ry :3D 004: 3D -58.548579942 Ry :4S 004: 4S -18.327189088 Ry :4PP004: 4P* -14.330401292 Ry :4P 004: 4P -13.072665300 Ry :4DD004: 4D* -6.524327676 Ry :4D 004: 4D -6.306225377 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199288 0.000000 14883.118677 14889.317965 :RTO002: 2 12.228184 0.000000 2355.950278 2368.178462 :RTO003: 3 15.205184 0.000000 304.047027 319.252211 :RTO004: 4 321.397939 0.000000 350518.774253 350840.172192 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7209579 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8659089 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058316 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189633 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435384 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7295057 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668630 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058461 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189508 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435872 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010515 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000224 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000158 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000402 :DIS : CHARGE DISTANCE ( 0.0010515 for atom 1 spin 1) 0.0002825 :BIG check (qbig,qrms,qtot) 0.350D-03 0.372D-03 0.282D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73799 DISTAN 0.0002757 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0003878 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 387 :INFO : Reduction 0.9511 Expected 0.0889 Next 0.0858 All 0.9473 :INFO : Bounds 0.526D-01 0.200D+00 0.117D+01 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 3.673 RED 0.951 PRED 0.089 NEXT 0.086 :INFO : DMIXM and Projections 0.526D-01 0.858D-01 :DIRP : |BROYD|= 0.825D-03 |PRATT|= 0.200D-03 ANGLE= 15.3 DEGREES :DIRB : |BROYD|= 0.240D-02 |PRATT|= 0.878D-03 ANGLE= 33.9 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7296031 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668568 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058175 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189558 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435683 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549379 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.428 0.000 0.000 48.428 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.568 0.000 0.000 127.568 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.428 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.568 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.428000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.568000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE783:783. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51517E+00 :EFG001: EFG = 1.62523 *10**21 V / m**2 V20 TOT/SRF= 1.40749 -0.07397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81261 0.00000 0.00000 -0.81261 0.00000 0.00000 0.00000 -0.81261 0.00000 0.00000 -0.81261 0.00000 0.00000 0.00000 1.62523 0.00000 0.00000 1.62523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33864E+00 :EFG002: EFG = -0.46575 *10**21 V / m**2 V20 TOT/SRF= -0.40336 -0.05023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23288 0.00000 0.00000 0.23288 0.00000 0.00000 0.00000 0.23288 0.00000 0.00000 0.23288 0.00000 0.00000 0.00000 -0.46575 0.00000 0.00000 -0.46575 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66619E+00 :EFG003: EFG = 1.22439 *10**21 V / m**2 V20 TOT/SRF= 1.06035 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61219 0.00000 0.00000 -0.61219 0.00000 0.00000 0.00000 -0.61219 0.00000 0.00000 -0.61219 0.00000 0.00000 0.00000 1.22439 0.00000 0.00000 1.22439 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10417E+00 :EFG004: EFG = 1.12404 *10**21 V / m**2 V20 TOT/SRF= 0.97345 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56202 0.00000 0.00000 -0.56202 0.00000 0.00000 0.00000 -0.56202 0.00000 0.00000 -0.56202 0.00000 0.00000 0.00000 1.12404 0.00000 0.00000 1.12404 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.881 0.000 0.000 447.881 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.648 0.000 0.000 918.648 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695566E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4695566E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816823E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816823E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748099E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748099E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125157E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125157E-02 :DEN : DENSITY INTEGRALS = -15949.683679 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39642 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21089 -0.39642 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00380 -0.64521 v5,v5c,v5x 0.35860 1.00380 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184503 -3.3184503 -3.3133449 -3.3133449 -3.3047083 :EIG00006: -3.3035608 -1.6915280 -1.6740882 -0.7679076 -0.6602899 :EIG00011: -0.5032140 -0.5032140 -0.4785079 -0.4681903 -0.4681903 :EIG00016: -0.3798069 -0.2202614 -0.1125165 0.2689988 0.3085756 :EIG00021: 0.3146433 0.3306128 0.3306128 0.3435900 0.3435900 :EIG00026: 0.3573409 0.4010371 0.4064893 0.4064893 0.4521720 :EIG00031: 0.4521720 0.5172254 0.5505160 0.5810346 0.5852363 :EIG00036: 0.5852363 0.6052844 0.7367749 0.7876964 0.8007333 :EIG00041: 0.8007333 0.8124170 0.8751945 0.8801070 0.8892835 :EIG00046: 0.8892835 0.8988025 0.8988025 0.9006148 0.9022669 :EIG00051: 0.9106344 0.9106344 0.9147786 0.9194234 0.9239894 :EIG00056: 0.9239894 0.9550233 0.9734544 1.0000578 1.0323564 :EIG00061: 1.0557204 1.0892230 1.1239728 1.1239728 1.1247675 :EIG00066: 1.1299756 1.1299756 1.2249280 1.2981176 1.2981176 :EIG00071: 1.3101762 1.3895817 1.4508838 1.4508838 1.4802771 :EIG00076: 1.5034469 1.5182981 1.5730586 1.6779719 1.6779719 :EIG00081: 1.7019954 1.7509417 1.7509417 1.9063468 1.9476933 :EIG00086: 1.9476933 1.9626677 1.9910133 1.9910133 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383781 0.448803 2.00000000 :BAN00029: 29 0.401061 0.452699 2.00000000 :BAN00030: 30 0.424936 0.462971 2.00000000 :BAN00031: 31 0.452172 0.478123 2.00000000 :BAN00032: 32 0.464663 0.523143 2.00000000 :BAN00033: 33 0.491682 0.550516 2.00000000 :BAN00034: 34 0.493188 0.585675 1.99842369 :BAN00035: 35 0.521371 0.585675 1.99694764 :BAN00036: 36 0.530595 0.599409 1.77858865 :BAN00037: 37 0.550795 0.708130 0.12073169 :BAN00038: 38 0.552286 0.738360 0.10530833 :BAN00039: 39 0.627872 0.788790 0.00000000 :BAN00040: 40 0.628296 0.800733 0.00000000 :BAN00041: 41 0.791723 0.876835 0.00000000 :BAN00042: 42 0.812417 0.878034 0.00000000 :BAN00043: 43 0.856647 0.884037 0.00000000 Energy to separate low and high energystates: 0.16507 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08384 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65445 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867695 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1091 0.0246 2.0966 4.2800 0.0000 1.2510 1.2966 1.0856 2.4759 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3173 0.4108 6.0187 0.5063 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.603165 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906720 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0984 0.0102 0.5638 1.1242 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3348 0.0014 -1.4306 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4132 1.6702 0.4121 0.0970 0.5001 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.397355 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418918 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3115 0.3253 0.0161 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.300794 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446342 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3562 0.2882 0.3484 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.102360 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.383701512 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.165681997 = 26.1111335671 sum_i Sigma_oo(i)*n(i)/2= 81.5257877812 *n/2= 81.5070079103 :EORB -0.638163194594 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212476854 Ry :2S 001: 2S -59.140082964 Ry :2PP001: 2P* -50.842027256 Ry :2P 001: 2P -49.924626194 Ry :3S 001: 3S -5.805424521 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.309 0.000 0.000 -399.309 :1S 002: 1S -152.080403895 Ry :2S 002: 2S -11.709593141 Ry :2PP002: 2P* -8.114964549 Ry :2P 002: 2P -8.047649246 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507816024 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.108 0.000 0.000 -791.108 :1S 004: 1S -2844.631944997 Ry :2S 004: 2S -451.616135667 Ry :2PP004: 2P* -425.830437524 Ry :2P 004: 2P -395.465086941 Ry :3S 004: 3S -95.621044659 Ry :3PP004: 3P* -84.755081708 Ry :3P 004: 3P -78.836600770 Ry :3DD004: 3D* -59.814751243 Ry :3D 004: 3D -58.548593981 Ry :4S 004: 4S -18.327197534 Ry :4PP004: 4P* -14.330409516 Ry :4P 004: 4P -13.072673214 Ry :4DD004: 4D* -6.524334956 Ry :4D 004: 4D -6.306232551 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199157 0.000000 14883.119264 14889.318421 :RTO002: 2 12.228251 0.000000 2355.950352 2368.178603 :RTO003: 3 15.205151 0.000000 304.047024 319.252174 :RTO004: 4 321.398359 0.000000 350518.775114 350840.173473 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7206126 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8661692 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057895 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189183 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435378 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7296031 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668568 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058175 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189558 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435683 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007451 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000278 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000404 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000284 :DIS : CHARGE DISTANCE ( 0.0007451 for atom 1 spin 1) 0.0002104 :BIG check (qbig,qrms,qtot) 0.248D-03 0.264D-03 0.210D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73795 DISTAN 0.0001950 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002724 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 388 :INFO : Reduction 0.7048 Expected 0.0858 Next 0.1144 All 0.7027 :INFO : Bounds 0.748D-01 0.200D+00 0.874D+00 0.748D-01 :DIRM : MEMORY 8/8 RESCALE 3.720 RED 0.705 PRED 0.086 NEXT 0.114 :INFO : DMIXM and Projections 0.748D-01 0.114D+00 :DIRP : |BROYD|= 0.446D-03 |PRATT|= 0.204D-03 ANGLE= 16.4 DEGREES :DIRB : |BROYD|= 0.128D-02 |PRATT|= 0.878D-03 ANGLE= 33.1 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7296937 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668494 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057987 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189504 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435546 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549406 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.572 0.000 0.000 48.572 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.540 0.000 0.000 127.540 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.572 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.540 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.572000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.540000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE784:784. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51516E+00 :EFG001: EFG = 1.60997 *10**21 V / m**2 V20 TOT/SRF= 1.39428 -0.07407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80499 0.00000 0.00000 -0.80499 0.00000 0.00000 0.00000 -0.80499 0.00000 0.00000 -0.80499 0.00000 0.00000 0.00000 1.60997 0.00000 0.00000 1.60997 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.47006 *10**21 V / m**2 V20 TOT/SRF= -0.40708 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23503 0.00000 0.00000 0.23503 0.00000 0.00000 0.00000 0.23503 0.00000 0.00000 0.23503 0.00000 0.00000 0.00000 -0.47006 0.00000 0.00000 -0.47006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22424 *10**21 V / m**2 V20 TOT/SRF= 1.06022 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61212 0.00000 0.00000 -0.61212 0.00000 0.00000 0.00000 -0.61212 0.00000 0.00000 -0.61212 0.00000 0.00000 0.00000 1.22424 0.00000 0.00000 1.22424 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10417E+00 :EFG004: EFG = 1.12222 *10**21 V / m**2 V20 TOT/SRF= 0.97187 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56111 0.00000 0.00000 -0.56111 0.00000 0.00000 0.00000 -0.56111 0.00000 0.00000 -0.56111 0.00000 0.00000 0.00000 1.12222 0.00000 0.00000 1.12222 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.115 0.000 0.000 448.115 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.766 0.000 0.000 918.766 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693093E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693093E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815093E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815093E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748132E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748132E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125210E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125210E-02 :DEN : DENSITY INTEGRALS = -15949.680305 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39647 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61760 0.22507 -0.84268 v5,v5c,v5x -1.21095 -0.39647 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00380 -0.64521 v5,v5c,v5x 0.35859 1.00380 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3185101 -3.3185101 -3.3134048 -3.3134048 -3.3046932 :EIG00006: -3.3035457 -1.6915297 -1.6740901 -0.7679065 -0.6602886 :EIG00011: -0.5032144 -0.5032144 -0.4785082 -0.4681911 -0.4681911 :EIG00016: -0.3798080 -0.2202748 -0.1125287 0.2689884 0.3085723 :EIG00021: 0.3146455 0.3306133 0.3306133 0.3435799 0.3435799 :EIG00026: 0.3573260 0.4009834 0.4064769 0.4064769 0.4521724 :EIG00031: 0.4521724 0.5172297 0.5504540 0.5810380 0.5852222 :EIG00036: 0.5852222 0.6052205 0.7367724 0.7876979 0.8007244 :EIG00041: 0.8007244 0.8124186 0.8751555 0.8801030 0.8892787 :EIG00046: 0.8892787 0.8987981 0.8987981 0.9006103 0.9022634 :EIG00051: 0.9106292 0.9106292 0.9147752 0.9194195 0.9239838 :EIG00056: 0.9239838 0.9550248 0.9734493 1.0000578 1.0323567 :EIG00061: 1.0557218 1.0892198 1.1239668 1.1239668 1.1247704 :EIG00066: 1.1299724 1.1299724 1.2249279 1.2981146 1.2981146 :EIG00071: 1.3101779 1.3895757 1.4508777 1.4508777 1.4802583 :EIG00076: 1.5034413 1.5182956 1.5730611 1.6779671 1.6779671 :EIG00081: 1.7019843 1.7509401 1.7509401 1.9063458 1.9476920 :EIG00086: 1.9476920 1.9626688 1.9910111 1.9910111 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383775 0.448791 2.00000000 :BAN00029: 29 0.401007 0.452695 2.00000000 :BAN00030: 30 0.424934 0.462957 2.00000000 :BAN00031: 31 0.452172 0.478086 2.00000000 :BAN00032: 32 0.464649 0.523147 2.00000000 :BAN00033: 33 0.491671 0.550454 2.00000000 :BAN00034: 34 0.493163 0.585661 1.99844099 :BAN00035: 35 0.521341 0.585661 1.99698568 :BAN00036: 36 0.530581 0.599411 1.77837085 :BAN00037: 37 0.550764 0.708118 0.12081509 :BAN00038: 38 0.552258 0.738354 0.10538739 :BAN00039: 39 0.627832 0.788784 0.00000000 :BAN00040: 40 0.628257 0.800724 0.00000000 :BAN00041: 41 0.791715 0.876831 0.00000000 :BAN00042: 42 0.812419 0.878030 0.00000000 :BAN00043: 43 0.856644 0.884032 0.00000000 Energy to separate low and high energystates: 0.16506 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08384 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65444 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867843 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1093 0.0246 2.0966 4.2800 0.0000 1.2508 1.2968 1.0858 2.4758 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3173 0.4108 6.0189 0.5063 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.622253 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906693 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6880 0.0984 0.0102 0.5638 1.1242 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3348 0.0014 -1.4306 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4132 1.6702 0.4121 0.0970 0.5001 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.396438 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418915 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3115 0.3253 0.0161 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.300918 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446337 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3562 0.2882 0.3484 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.103171 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384610678 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.165681997 = 26.1111335671 sum_i Sigma_oo(i)*n(i)/2= 81.5257877812 *n/2= 81.5070079103 :EORB -0.638163194594 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212523026 Ry :2S 001: 2S -59.140132845 Ry :2PP001: 2P* -50.842076970 Ry :2P 001: 2P -49.924675917 Ry :3S 001: 3S -5.805460812 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.456 0.000 0.000 -399.456 :1S 002: 1S -152.080428543 Ry :2S 002: 2S -11.709612595 Ry :2PP002: 2P* -8.114984462 Ry :2P 002: 2P -8.047669136 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507819394 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.214 0.000 0.000 -791.214 :1S 004: 1S -2844.631957593 Ry :2S 004: 2S -451.616147821 Ry :2PP004: 2P* -425.830449772 Ry :2P 004: 2P -395.465099156 Ry :3S 004: 3S -95.621055736 Ry :3PP004: 3P* -84.755092846 Ry :3P 004: 3P -78.836611830 Ry :3DD004: 3D* -59.814762485 Ry :3D 004: 3D -58.548605199 Ry :4S 004: 4S -18.327205845 Ry :4PP004: 4P* -14.330417669 Ry :4P 004: 4P -13.072681160 Ry :4DD004: 4D* -6.524342442 Ry :4D 004: 4D -6.306239964 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199087 0.000000 14883.119546 14889.318633 :RTO002: 2 12.228283 0.000000 2355.950410 2368.178693 :RTO003: 3 15.205166 0.000000 304.047027 319.252192 :RTO004: 4 321.398605 0.000000 350518.775498 350840.174103 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7203870 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663167 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057627 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189154 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435328 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7296937 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668494 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057987 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189504 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435546 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005728 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000342 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000342 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000210 :DIS : CHARGE DISTANCE ( 0.0005728 for atom 1 spin 1) 0.0001656 :BIG check (qbig,qrms,qtot) 0.191D-03 0.203D-03 0.166D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73794 DISTAN 0.0001519 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002086 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 389 :INFO : Reduction 0.7724 Expected 0.1144 Next 0.0964 All 0.7666 :INFO : Bounds 0.976D-01 0.200D+00 0.104D+01 0.976D-01 :DIRM : MEMORY 8/8 RESCALE 3.767 RED 0.772 PRED 0.114 NEXT 0.096 :INFO : DMIXM and Projections 0.976D-01 0.964D-01 :DIRP : |BROYD|= 0.943D-03 |PRATT|= 0.210D-03 ANGLE= 17.4 DEGREES :DIRB : |BROYD|= 0.274D-02 |PRATT|= 0.879D-03 ANGLE= 33.1 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7299386 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668264 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057504 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189314 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435224 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549422 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.659 0.000 0.000 48.659 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.552 0.000 0.000 127.552 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.659 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.552 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.659000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.552000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE785:785. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51516E+00 :EFG001: EFG = 1.57886 *10**21 V / m**2 V20 TOT/SRF= 1.36734 -0.07430 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78943 0.00000 0.00000 -0.78943 0.00000 0.00000 0.00000 -0.78943 0.00000 0.00000 -0.78943 0.00000 0.00000 0.00000 1.57886 0.00000 0.00000 1.57886 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.47834 *10**21 V / m**2 V20 TOT/SRF= -0.41425 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23917 0.00000 0.00000 0.23917 0.00000 0.00000 0.00000 0.23917 0.00000 0.00000 0.23917 0.00000 0.00000 0.00000 -0.47834 0.00000 0.00000 -0.47834 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22399 *10**21 V / m**2 V20 TOT/SRF= 1.06001 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61200 0.00000 0.00000 -0.61200 0.00000 0.00000 0.00000 -0.61200 0.00000 0.00000 -0.61200 0.00000 0.00000 0.00000 1.22399 0.00000 0.00000 1.22399 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.11814 *10**21 V / m**2 V20 TOT/SRF= 0.96833 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55907 0.00000 0.00000 -0.55907 0.00000 0.00000 0.00000 -0.55907 0.00000 0.00000 -0.55907 0.00000 0.00000 0.00000 1.11814 0.00000 0.00000 1.11814 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.577 0.000 0.000 448.577 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.289 0.000 0.000 919.289 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687330E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687330E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2811906E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2811906E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748225E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748225E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125324E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125324E-02 :DEN : DENSITY INTEGRALS = -15949.672964 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39659 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21106 -0.39659 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00380 -0.64520 v5,v5c,v5x 0.35859 1.00380 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186347 -3.3186347 -3.3135297 -3.3135297 -3.3046594 :EIG00006: -3.3035118 -1.6915362 -1.6740966 -0.7679121 -0.6602966 :EIG00011: -0.5032182 -0.5032182 -0.4785110 -0.4681950 -0.4681950 :EIG00016: -0.3798144 -0.2203020 -0.1125529 0.2689631 0.3085665 :EIG00021: 0.3146420 0.3306071 0.3306071 0.3435606 0.3435606 :EIG00026: 0.3572917 0.4008720 0.4064520 0.4064520 0.4521639 :EIG00031: 0.4521639 0.5172411 0.5503250 0.5810465 0.5851945 :EIG00036: 0.5851945 0.6050871 0.7367663 0.7877020 0.8007071 :EIG00041: 0.8007071 0.8124216 0.8750747 0.8800906 0.8892659 :EIG00046: 0.8892659 0.8987866 0.8987866 0.9005987 0.9022537 :EIG00051: 0.9106154 0.9106154 0.9147687 0.9194079 0.9239689 :EIG00056: 0.9239689 0.9550263 0.9734365 1.0000556 1.0323557 :EIG00061: 1.0557225 1.0892128 1.1239539 1.1239539 1.1247738 :EIG00066: 1.1299640 1.1299640 1.2249252 1.2981072 1.2981072 :EIG00071: 1.3101797 1.3895634 1.4508647 1.4508647 1.4802211 :EIG00076: 1.5034320 1.5182906 1.5730650 1.6779577 1.6779577 :EIG00081: 1.7019619 1.7509340 1.7509340 1.9063445 1.9476882 :EIG00086: 1.9476882 1.9626708 1.9910075 1.9910075 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383759 0.448765 2.00000000 :BAN00029: 29 0.400896 0.452679 2.00000000 :BAN00030: 30 0.424923 0.462929 2.00000000 :BAN00031: 31 0.452164 0.478010 2.00000000 :BAN00032: 32 0.464621 0.523157 2.00000000 :BAN00033: 33 0.491649 0.550325 2.00000000 :BAN00034: 34 0.493112 0.585633 1.99847616 :BAN00035: 35 0.521279 0.585633 1.99706289 :BAN00036: 36 0.530551 0.599417 1.77791715 :BAN00037: 37 0.550699 0.708094 0.12098975 :BAN00038: 38 0.552200 0.738340 0.10555406 :BAN00039: 39 0.627750 0.788773 0.00000000 :BAN00040: 40 0.628175 0.800707 0.00000000 :BAN00041: 41 0.791699 0.876820 0.00000000 :BAN00042: 42 0.812422 0.878019 0.00000000 :BAN00043: 43 0.856638 0.884021 0.00000000 Energy to separate low and high energystates: 0.16502 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08383 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65442 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868149 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1096 0.0246 2.0965 4.2800 0.0000 1.2504 1.2971 1.0862 2.4758 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3172 0.4108 6.0192 0.5063 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.662715 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906639 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6879 0.0984 0.0102 0.5637 1.1242 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4131 1.6701 0.4121 0.0970 0.5001 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.394625 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418933 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3115 0.3253 0.0161 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.301109 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446321 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3561 0.2882 0.3483 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.104951 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386641526 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.165681997 = 26.1111335671 sum_i Sigma_oo(i)*n(i)/2= 81.5257877812 *n/2= 81.5070079103 :EORB -0.638163194594 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212610213 Ry :2S 001: 2S -59.140231962 Ry :2PP001: 2P* -50.842175172 Ry :2P 001: 2P -49.924774189 Ry :3S 001: 3S -5.805535703 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.733 0.000 0.000 -399.733 :1S 002: 1S -152.080482397 Ry :2S 002: 2S -11.709655661 Ry :2PP002: 2P* -8.115028476 Ry :2P 002: 2P -8.047713100 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507843408 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.678 0.000 0.000 -791.678 :1S 004: 1S -2844.631982435 Ry :2S 004: 2S -451.616173001 Ry :2PP004: 2P* -425.830474880 Ry :2P 004: 2P -395.465124289 Ry :3S 004: 3S -95.621080871 Ry :3PP004: 3P* -84.755118002 Ry :3P 004: 3P -78.836636923 Ry :3DD004: 3D* -59.814787679 Ry :3D 004: 3D -58.548630379 Ry :4S 004: 4S -18.327226543 Ry :4PP004: 4P* -14.330438030 Ry :4P 004: 4P -13.072701105 Ry :4DD004: 4D* -6.524361399 Ry :4D 004: 4D -6.306258770 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198932 0.000000 14883.120038 14889.318971 :RTO002: 2 12.228365 0.000000 2355.950550 2368.178915 :RTO003: 3 15.205230 0.000000 304.047038 319.252268 :RTO004: 4 321.399106 0.000000 350518.775951 350840.175057 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7198793 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666225 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057087 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189329 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435174 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7299386 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668264 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057504 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189314 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435224 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002084 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000411 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000092 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000207 :DIS : CHARGE DISTANCE ( 0.0002084 for atom 1 spin 1) 0.0000698 :BIG check (qbig,qrms,qtot) 0.695D-04 0.755D-04 0.698D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73788 DISTAN 0.0000668 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0000745 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 390 :INFO : Reduction 0.4007 Expected 0.0964 Next 0.2456 All 0.3628 :INFO : Bounds 0.200D+00 0.200D+00 0.407D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.921 RED 0.401 PRED 0.096 NEXT 0.246 :INFO : DMIXM and Projections 0.200D+00 0.246D+00 :DIRP : |BROYD|= 0.580D-03 |PRATT|= 0.197D-03 ANGLE= 21.8 DEGREES :DIRB : |BROYD|= 0.153D-02 |PRATT|= 0.655D-03 ANGLE= 32.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7300750 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668106 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057170 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189267 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435082 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549455 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.844 0.000 0.000 48.844 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.611 0.000 0.000 127.611 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.844 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.611 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.844000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.611000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE786:786. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51515E+00 :EFG001: EFG = 1.56186 *10**21 V / m**2 V20 TOT/SRF= 1.35261 -0.07442 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78093 0.00000 0.00000 -0.78093 0.00000 0.00000 0.00000 -0.78093 0.00000 0.00000 -0.78093 0.00000 0.00000 0.00000 1.56186 0.00000 0.00000 1.56186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.48301 *10**21 V / m**2 V20 TOT/SRF= -0.41830 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24151 0.00000 0.00000 0.24151 0.00000 0.00000 0.00000 0.24151 0.00000 0.00000 0.24151 0.00000 0.00000 0.00000 -0.48301 0.00000 0.00000 -0.48301 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22399 *10**21 V / m**2 V20 TOT/SRF= 1.06001 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61199 0.00000 0.00000 -0.61199 0.00000 0.00000 0.00000 -0.61199 0.00000 0.00000 -0.61199 0.00000 0.00000 0.00000 1.22399 0.00000 0.00000 1.22399 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.11535 *10**21 V / m**2 V20 TOT/SRF= 0.96592 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55768 0.00000 0.00000 -0.55768 0.00000 0.00000 0.00000 -0.55768 0.00000 0.00000 -0.55768 0.00000 0.00000 0.00000 1.11535 0.00000 0.00000 1.11535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.743 0.000 0.000 448.743 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.453 0.000 0.000 919.453 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683685E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683685E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810083E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810083E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748259E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748259E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125397E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125397E-02 :DEN : DENSITY INTEGRALS = -15949.669487 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39665 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21111 -0.39665 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64520 v5,v5c,v5x 0.35859 1.00379 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187026 -3.3187026 -3.3135978 -3.3135978 -3.3046424 :EIG00006: -3.3034947 -1.6915385 -1.6740991 -0.7679119 -0.6602962 :EIG00011: -0.5032194 -0.5032194 -0.4785120 -0.4681963 -0.4681963 :EIG00016: -0.3798163 -0.2203183 -0.1125689 0.2689499 0.3085609 :EIG00021: 0.3146431 0.3306066 0.3306066 0.3435489 0.3435489 :EIG00026: 0.3572739 0.4008116 0.4064373 0.4064373 0.4521633 :EIG00031: 0.4521633 0.5172460 0.5502546 0.5810491 0.5851788 :EIG00036: 0.5851788 0.6050149 0.7367619 0.7877038 0.8006957 :EIG00041: 0.8006957 0.8124237 0.8750300 0.8800863 0.8892613 :EIG00046: 0.8892613 0.8987825 0.8987825 0.9005947 0.9022495 :EIG00051: 0.9106103 0.9106103 0.9147646 0.9194034 0.9239636 :EIG00056: 0.9239636 0.9550270 0.9734315 1.0000542 1.0323563 :EIG00061: 1.0557230 1.0892092 1.1239464 1.1239464 1.1247747 :EIG00066: 1.1299601 1.1299601 1.2249227 1.2981029 1.2981029 :EIG00071: 1.3101814 1.3895558 1.4508565 1.4508565 1.4801996 :EIG00076: 1.5034253 1.5182853 1.5730656 1.6779522 1.6779522 :EIG00081: 1.7019488 1.7509305 1.7509305 1.9063428 1.9476846 :EIG00086: 1.9476846 1.9626710 1.9910049 1.9910049 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383752 0.448751 2.00000000 :BAN00029: 29 0.400835 0.452673 2.00000000 :BAN00030: 30 0.424920 0.462913 2.00000000 :BAN00031: 31 0.452163 0.477969 2.00000000 :BAN00032: 32 0.464605 0.523162 2.00000000 :BAN00033: 33 0.491635 0.550255 2.00000000 :BAN00034: 34 0.493084 0.585618 1.99849345 :BAN00035: 35 0.521245 0.585618 1.99710068 :BAN00036: 36 0.530534 0.599419 1.77768200 :BAN00037: 37 0.550663 0.708079 0.12108164 :BAN00038: 38 0.552168 0.738332 0.10564223 :BAN00039: 39 0.627705 0.788766 0.00000000 :BAN00040: 40 0.628131 0.800696 0.00000000 :BAN00041: 41 0.791688 0.876816 0.00000000 :BAN00042: 42 0.812424 0.878015 0.00000000 :BAN00043: 43 0.856636 0.884016 0.00000000 Energy to separate low and high energystates: 0.16500 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08383 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65441 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868305 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1097 0.0246 2.0965 4.2800 0.0000 1.2502 1.2973 1.0865 2.4757 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3172 0.4107 6.0193 0.5062 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.684425 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906621 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6879 0.0984 0.0102 0.5637 1.1242 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4131 1.6701 0.4121 0.0970 0.5001 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.393760 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418928 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3115 0.3253 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.301219 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446315 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3562 0.2882 0.3483 0.3604 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.105758 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.387716987 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.165681997 = 26.1111335671 sum_i Sigma_oo(i)*n(i)/2= 81.5257877812 *n/2= 81.5070079103 :EORB -0.638163194594 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212658287 Ry :2S 001: 2S -59.140286145 Ry :2PP001: 2P* -50.842228873 Ry :2P 001: 2P -49.924827927 Ry :3S 001: 3S -5.805577064 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.801 0.000 0.000 -399.801 :1S 002: 1S -152.080519467 Ry :2S 002: 2S -11.709685590 Ry :2PP002: 2P* -8.115059027 Ry :2P 002: 2P -8.047743619 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507843902 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.827 0.000 0.000 -791.827 :1S 004: 1S -2844.631986064 Ry :2S 004: 2S -451.616177868 Ry :2PP004: 2P* -425.830479490 Ry :2P 004: 2P -395.465128990 Ry :3S 004: 3S -95.621087588 Ry :3PP004: 3P* -84.755124635 Ry :3P 004: 3P -78.836643625 Ry :3DD004: 3D* -59.814794172 Ry :3D 004: 3D -58.548636900 Ry :4S 004: 4S -18.327233386 Ry :4PP004: 4P* -14.330444783 Ry :4P 004: 4P -13.072707768 Ry :4DD004: 4D* -6.524367797 Ry :4D 004: 4D -6.306265132 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198837 0.000000 14883.120324 14889.319161 :RTO002: 2 12.228440 0.000000 2355.950622 2368.179062 :RTO003: 3 15.205234 0.000000 304.047036 319.252271 :RTO004: 4 321.399288 0.000000 350518.775800 350840.175088 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7196274 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667787 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056904 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189277 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435107 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7300750 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668106 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057170 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189267 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435082 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000302 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000286 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000095 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000221 :DIS : CHARGE DISTANCE ( 0.0000302 for atom 1 spin 1) 0.0000226 :BIG check (qbig,qrms,qtot) 0.101D-04 0.170D-04 0.226D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73770 DISTAN 0.0000301 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0000099 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 391 :INFO : Reduction 0.3317 Expected 0.2456 Next 0.5340 All 0.1737 :INFO : Bounds 0.400D+00 0.200D+00 0.187D+00 0.187D+00 :DIRM : MEMORY 8/8 RESCALE 3.374 RED 0.332 PRED 0.246 NEXT 0.534 :INFO : DMIXM and Projections 0.187D+00 0.534D+00 :DIRP : |BROYD|= 0.241D-03 |PRATT|= 0.714D-04 ANGLE= 13.8 DEGREES :DIRB : |BROYD|= 0.362D-03 |PRATT|= 0.105D-03 ANGLE= 16.5 DEGREES MSEC1 MIXING SCHEME WITH 0.187 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301458 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667930 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056992 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189269 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435080 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549471 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.942 0.000 0.000 48.942 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.626 0.000 0.000 127.626 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.942 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.626 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.942000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.626000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE787:787. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51516E+00 :EFG001: EFG = 1.56187 *10**21 V / m**2 V20 TOT/SRF= 1.35262 -0.07442 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78094 0.00000 0.00000 -0.78094 0.00000 0.00000 0.00000 -0.78094 0.00000 0.00000 -0.78094 0.00000 0.00000 0.00000 1.56187 0.00000 0.00000 1.56187 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.48339 *10**21 V / m**2 V20 TOT/SRF= -0.41863 -0.05023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24170 0.00000 0.00000 0.24170 0.00000 0.00000 0.00000 0.24170 0.00000 0.00000 0.24170 0.00000 0.00000 0.00000 -0.48339 0.00000 0.00000 -0.48339 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22420 *10**21 V / m**2 V20 TOT/SRF= 1.06018 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61210 0.00000 0.00000 -0.61210 0.00000 0.00000 0.00000 -0.61210 0.00000 0.00000 -0.61210 0.00000 0.00000 0.00000 1.22420 0.00000 0.00000 1.22420 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10417E+00 :EFG004: EFG = 1.11356 *10**21 V / m**2 V20 TOT/SRF= 0.96437 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55678 0.00000 0.00000 -0.55678 0.00000 0.00000 0.00000 -0.55678 0.00000 0.00000 -0.55678 0.00000 0.00000 0.00000 1.11356 0.00000 0.00000 1.11356 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.641 0.000 0.000 448.641 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.440 0.000 0.000 919.440 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682407E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682407E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810149E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810149E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748237E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748237E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125419E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125419E-02 :DEN : DENSITY INTEGRALS = -15949.669510 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39665 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21111 -0.39665 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64520 v5,v5c,v5x 0.35859 1.00379 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187096 -3.3187096 -3.3136048 -3.3136048 -3.3046476 :EIG00006: -3.3035000 -1.6915389 -1.6740994 -0.7679130 -0.6602973 :EIG00011: -0.5032198 -0.5032198 -0.4785128 -0.4681965 -0.4681965 :EIG00016: -0.3798172 -0.2203214 -0.1125731 0.2689471 0.3085571 :EIG00021: 0.3146420 0.3306054 0.3306054 0.3435454 0.3435454 :EIG00026: 0.3572712 0.4008066 0.4064342 0.4064342 0.4521621 :EIG00031: 0.4521621 0.5172422 0.5502482 0.5810450 0.5851749 :EIG00036: 0.5851749 0.6050087 0.7367593 0.7877030 0.8006917 :EIG00041: 0.8006917 0.8124239 0.8750251 0.8800867 0.8892623 :EIG00046: 0.8892623 0.8987832 0.8987832 0.9005957 0.9022489 :EIG00051: 0.9106111 0.9106111 0.9147632 0.9194032 0.9239646 :EIG00056: 0.9239646 0.9550263 0.9734316 1.0000527 1.0323560 :EIG00061: 1.0557223 1.0892083 1.1239450 1.1239450 1.1247718 :EIG00066: 1.1299595 1.1299595 1.2249190 1.2981014 1.2981014 :EIG00071: 1.3101807 1.3895540 1.4508543 1.4508543 1.4801972 :EIG00076: 1.5034240 1.5182817 1.5730628 1.6779511 1.6779511 :EIG00081: 1.7019463 1.7509282 1.7509282 1.9063413 1.9476817 :EIG00086: 1.9476817 1.9626689 1.9910038 1.9910038 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383750 0.448749 2.00000000 :BAN00029: 29 0.400830 0.452671 2.00000000 :BAN00030: 30 0.424918 0.462909 2.00000000 :BAN00031: 31 0.452162 0.477965 2.00000000 :BAN00032: 32 0.464601 0.523158 2.00000000 :BAN00033: 33 0.491631 0.550248 2.00000000 :BAN00034: 34 0.493080 0.585614 1.99849309 :BAN00035: 35 0.521240 0.585614 1.99709961 :BAN00036: 36 0.530530 0.599415 1.77768721 :BAN00037: 37 0.550659 0.708075 0.12107963 :BAN00038: 38 0.552164 0.738329 0.10564046 :BAN00039: 39 0.627700 0.788763 0.00000000 :BAN00040: 40 0.628125 0.800692 0.00000000 :BAN00041: 41 0.791684 0.876816 0.00000000 :BAN00042: 42 0.812424 0.878015 0.00000000 :BAN00043: 43 0.856636 0.884016 0.00000000 Energy to separate low and high energystates: 0.16500 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08382 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65430 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869121 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1105 0.0246 2.0966 4.2799 0.0000 1.2517 1.2957 1.0872 2.4758 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3172 0.4106 6.0201 0.5063 0.0196 0.4430 :VZZ001: EFG INSIDE SPHERE 1 = 1.604037 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906653 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4130 1.6702 0.4121 0.0969 0.5000 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.379232 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418869 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302753 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446245 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3485 0.3604 0.3462 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.116015 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386184833 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1579667555 = 26.1104008619 sum_i Sigma_oo(i)*n(i)/2= 81.5212704357 *n/2= 81.5605095527 :EORB -0.64716191134 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212659331 Ry :2S 001: 2S -59.140289629 Ry :2PP001: 2P* -50.842231963 Ry :2P 001: 2P -49.924831052 Ry :3S 001: 3S -5.805583717 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.687 0.000 0.000 -399.687 :1S 002: 1S -152.080532387 Ry :2S 002: 2S -11.709696719 Ry :2PP002: 2P* -8.115070295 Ry :2P 002: 2P -8.047754879 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507839929 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.824 0.000 0.000 -791.824 :1S 004: 1S -2844.631973661 Ry :2S 004: 2S -451.616167745 Ry :2PP004: 2P* -425.830468904 Ry :2P 004: 2P -395.465118569 Ry :3S 004: 3S -95.621081278 Ry :3PP004: 3P* -84.755118134 Ry :3P 004: 3P -78.836637319 Ry :3DD004: 3D* -59.814787358 Ry :3D 004: 3D -58.548630155 Ry :4S 004: 4S -18.327230869 Ry :4PP004: 4P* -14.330442346 Ry :4P 004: 4P -13.072705475 Ry :4DD004: 4D* -6.524365749 Ry :4D 004: 4D -6.306263130 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199469 0.000000 14883.120305 14889.319774 :RTO002: 2 12.229202 0.000000 2355.950618 2368.179820 :RTO003: 3 15.205229 0.000000 304.047030 319.252259 :RTO004: 4 321.398577 0.000000 350518.775103 350840.173680 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7181884 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8675949 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057221 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188691 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434409 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301458 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667930 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056992 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189269 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435080 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010203 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000805 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000452 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000519 :DIS : CHARGE DISTANCE ( 0.0010203 for atom 1 spin 1) 0.0002995 :BIG check (qbig,qrms,qtot) 0.340D-03 0.363D-03 0.299D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73739 DISTAN 0.0001276 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002949 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.342D+01 :INFO : Number of Memory Steps 8 Skipping 392 :INFO : Reduction 21.3662 Expected 0.5340 Next 0.0418 All 22.0479 :INFO : Bounds 0.936D-01 0.200D+00 0.239D+01 0.936D-01 :DIRM : MEMORY 8/8 RESCALE 3.420 RED 21.366 PRED 0.534 NEXT 0.042 :INFO : DMIXM and Projections 0.936D-01 0.418D-01 :DIRP : |BROYD|= 0.180D-03 |PRATT|= 0.153D-03 ANGLE= 94.0 DEGREES :DIRB : |BROYD|= 0.272D-03 |PRATT|= 0.117D-02 ANGLE= 90.4 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7300933 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668067 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057123 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189262 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435081 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556727 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.954 0.000 0.000 48.954 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.616 0.000 0.000 127.616 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.954 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.616 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.954000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.616000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE788:788. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51515E+00 :EFG001: EFG = 1.56168 *10**21 V / m**2 V20 TOT/SRF= 1.35245 -0.07442 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78084 0.00000 0.00000 -0.78084 0.00000 0.00000 0.00000 -0.78084 0.00000 0.00000 -0.78084 0.00000 0.00000 0.00000 1.56168 0.00000 0.00000 1.56168 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.48316 *10**21 V / m**2 V20 TOT/SRF= -0.41843 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24158 0.00000 0.00000 0.24158 0.00000 0.00000 0.00000 0.24158 0.00000 0.00000 0.24158 0.00000 0.00000 0.00000 -0.48316 0.00000 0.00000 -0.48316 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22408 *10**21 V / m**2 V20 TOT/SRF= 1.06009 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61204 0.00000 0.00000 -0.61204 0.00000 0.00000 0.00000 -0.61204 0.00000 0.00000 -0.61204 0.00000 0.00000 0.00000 1.22408 0.00000 0.00000 1.22408 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.11493 *10**21 V / m**2 V20 TOT/SRF= 0.96556 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55747 0.00000 0.00000 -0.55747 0.00000 0.00000 0.00000 -0.55747 0.00000 0.00000 -0.55747 0.00000 0.00000 0.00000 1.11493 0.00000 0.00000 1.11493 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.719 0.000 0.000 448.719 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.446 0.000 0.000 919.446 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683359E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683359E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810068E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810068E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748256E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748256E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125404E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125404E-02 :DEN : DENSITY INTEGRALS = -15949.669483 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39665 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21111 -0.39665 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64520 v5,v5c,v5x 0.35859 1.00379 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187041 -3.3187041 -3.3135993 -3.3135993 -3.3046426 :EIG00006: -3.3034950 -1.6915389 -1.6740994 -0.7679128 -0.6602973 :EIG00011: -0.5032197 -0.5032197 -0.4785124 -0.4681966 -0.4681966 :EIG00016: -0.3798168 -0.2203191 -0.1125699 0.2689489 0.3085602 :EIG00021: 0.3146423 0.3306058 0.3306058 0.3435483 0.3435483 :EIG00026: 0.3572730 0.4008105 0.4064367 0.4064367 0.4521624 :EIG00031: 0.4521624 0.5172458 0.5502532 0.5810486 0.5851783 :EIG00036: 0.5851783 0.6050135 0.7367612 0.7877038 0.8006950 :EIG00041: 0.8006950 0.8124237 0.8750289 0.8800861 0.8892614 :EIG00046: 0.8892614 0.8987825 0.8987825 0.9005947 0.9022492 :EIG00051: 0.9106103 0.9106103 0.9147643 0.9194031 0.9239636 :EIG00056: 0.9239636 0.9550266 0.9734314 1.0000537 1.0323561 :EIG00061: 1.0557226 1.0892089 1.1239460 1.1239460 1.1247739 :EIG00066: 1.1299598 1.1299598 1.2249217 1.2981024 1.2981024 :EIG00071: 1.3101811 1.3895553 1.4508559 1.4508559 1.4801991 :EIG00076: 1.5034250 1.5182845 1.5730648 1.6779520 1.6779520 :EIG00081: 1.7019482 1.7509297 1.7509297 1.9063425 1.9476839 :EIG00086: 1.9476839 1.9626705 1.9910047 1.9910047 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383751 0.448751 2.00000000 :BAN00029: 29 0.400834 0.452672 2.00000000 :BAN00030: 30 0.424919 0.462913 2.00000000 :BAN00031: 31 0.452162 0.477968 2.00000000 :BAN00032: 32 0.464604 0.523161 2.00000000 :BAN00033: 33 0.491634 0.550253 2.00000000 :BAN00034: 34 0.493083 0.585617 1.99849332 :BAN00035: 35 0.521244 0.585617 1.99710029 :BAN00036: 36 0.530534 0.599418 1.77768128 :BAN00037: 37 0.550662 0.708078 0.12108216 :BAN00038: 38 0.552167 0.738331 0.10564295 :BAN00039: 39 0.627704 0.788765 0.00000000 :BAN00040: 40 0.628130 0.800695 0.00000000 :BAN00041: 41 0.791688 0.876816 0.00000000 :BAN00042: 42 0.812424 0.878015 0.00000000 :BAN00043: 43 0.856636 0.884016 0.00000000 Energy to separate low and high energystates: 0.16500 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08383 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65430 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869102 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1105 0.0246 2.0966 4.2799 0.0000 1.2517 1.2957 1.0872 2.4758 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3172 0.4106 6.0201 0.5063 0.0196 0.4430 :VZZ001: EFG INSIDE SPHERE 1 = 1.604001 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906649 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4130 1.6702 0.4121 0.0969 0.5000 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.379115 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418873 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302777 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446249 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3485 0.3604 0.3462 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.116134 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386023081 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1579667555 = 26.1104008619 sum_i Sigma_oo(i)*n(i)/2= 81.5212704357 *n/2= 81.5605095527 :EORB -0.64716191134 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212658118 Ry :2S 001: 2S -59.140286411 Ry :2PP001: 2P* -50.842229062 Ry :2P 001: 2P -49.924828123 Ry :3S 001: 3S -5.805578145 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.773 0.000 0.000 -399.773 :1S 002: 1S -152.080523059 Ry :2S 002: 2S -11.709688512 Ry :2PP002: 2P* -8.115062002 Ry :2P 002: 2P -8.047746591 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507843858 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.820 0.000 0.000 -791.820 :1S 004: 1S -2844.631983018 Ry :2S 004: 2S -451.616175430 Ry :2PP004: 2P* -425.830476927 Ry :2P 004: 2P -395.465126472 Ry :3S 004: 3S -95.621086180 Ry :3PP004: 3P* -84.755123176 Ry :3P 004: 3P -78.836642218 Ry :3DD004: 3D* -59.814792628 Ry :3D 004: 3D -58.548635375 Ry :4S 004: 4S -18.327232983 Ry :4PP004: 4P* -14.330444400 Ry :4P 004: 4P -13.072707423 Ry :4DD004: 4D* -6.524367514 Ry :4D 004: 4D -6.306264861 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199478 0.000000 14883.120320 14889.319798 :RTO002: 2 12.229165 0.000000 2355.950623 2368.179788 :RTO003: 3 15.205241 0.000000 304.047035 319.252275 :RTO004: 4 321.398653 0.000000 350518.775621 350840.174273 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7182187 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8675763 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057181 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188730 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434445 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7300933 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668067 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057123 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189262 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435081 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009958 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000821 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000403 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000528 :DIS : CHARGE DISTANCE ( 0.0009958 for atom 1 spin 1) 0.0002927 :BIG check (qbig,qrms,qtot) 0.332D-03 0.354D-03 0.293D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73762 DISTAN 0.0001289 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002904 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 393 :INFO : Reduction 0.9975 Expected 0.0418 Next 0.0184 All 0.9852 :INFO : Bounds 0.950D-01 0.200D+00 0.543D+01 0.950D-01 :DIRM : MEMORY 8/8 RESCALE 3.474 RED 0.997 PRED 0.042 NEXT 0.018 :INFO : DMIXM and Projections 0.950D-01 0.184D-01 :DIRP : |BROYD|= 0.238D-03 |PRATT|= 0.160D-03 ANGLE= 84.3 DEGREES :DIRB : |BROYD|= 0.359D-03 |PRATT|= 0.117D-02 ANGLE= 93.0 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301616 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667874 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056968 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189271 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435078 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556724 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.946 0.000 0.000 48.946 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.626 0.000 0.000 127.626 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.946 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.626 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.946000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.626000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE789:789. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51516E+00 :EFG001: EFG = 1.56315 *10**21 V / m**2 V20 TOT/SRF= 1.35372 -0.07441 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78157 0.00000 0.00000 -0.78157 0.00000 0.00000 0.00000 -0.78157 0.00000 0.00000 -0.78157 0.00000 0.00000 0.00000 1.56315 0.00000 0.00000 1.56315 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.48338 *10**21 V / m**2 V20 TOT/SRF= -0.41862 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24169 0.00000 0.00000 0.24169 0.00000 0.00000 0.00000 0.24169 0.00000 0.00000 0.24169 0.00000 0.00000 0.00000 -0.48338 0.00000 0.00000 -0.48338 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22412 *10**21 V / m**2 V20 TOT/SRF= 1.06012 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61206 0.00000 0.00000 -0.61206 0.00000 0.00000 0.00000 -0.61206 0.00000 0.00000 -0.61206 0.00000 0.00000 0.00000 1.22412 0.00000 0.00000 1.22412 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10417E+00 :EFG004: EFG = 1.11286 *10**21 V / m**2 V20 TOT/SRF= 0.96377 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55643 0.00000 0.00000 -0.55643 0.00000 0.00000 0.00000 -0.55643 0.00000 0.00000 -0.55643 0.00000 0.00000 0.00000 1.11286 0.00000 0.00000 1.11286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.613 0.000 0.000 448.613 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.453 0.000 0.000 919.453 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682331E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682331E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810301E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810301E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748213E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748213E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125416E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125416E-02 :DEN : DENSITY INTEGRALS = -15949.669594 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39664 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21111 -0.39664 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64521 v5,v5c,v5x 0.35859 1.00379 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187074 -3.3187074 -3.3136026 -3.3136026 -3.3046511 :EIG00006: -3.3035035 -1.6915391 -1.6740996 -0.7679133 -0.6602975 :EIG00011: -0.5032199 -0.5032199 -0.4785131 -0.4681967 -0.4681967 :EIG00016: -0.3798174 -0.2203210 -0.1125729 0.2689474 0.3085566 :EIG00021: 0.3146419 0.3306052 0.3306052 0.3435450 0.3435450 :EIG00026: 0.3572718 0.4008091 0.4064343 0.4064343 0.4521619 :EIG00031: 0.4521619 0.5172403 0.5502509 0.5810434 0.5851744 :EIG00036: 0.5851744 0.6050115 0.7367591 0.7877023 0.8006912 :EIG00041: 0.8006912 0.8124233 0.8750266 0.8800866 0.8892623 :EIG00046: 0.8892623 0.8987830 0.8987830 0.9005956 0.9022486 :EIG00051: 0.9106109 0.9106109 0.9147630 0.9194029 0.9239646 :EIG00056: 0.9239646 0.9550260 0.9734314 1.0000525 1.0323555 :EIG00061: 1.0557220 1.0892082 1.1239452 1.1239452 1.1247712 :EIG00066: 1.1299596 1.1299596 1.2249183 1.2981013 1.2981013 :EIG00071: 1.3101804 1.3895540 1.4508544 1.4508544 1.4801980 :EIG00076: 1.5034242 1.5182814 1.5730621 1.6779511 1.6779511 :EIG00081: 1.7019464 1.7509280 1.7509280 1.9063409 1.9476814 :EIG00086: 1.9476814 1.9626683 1.9910036 1.9910036 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383750 0.448749 2.00000000 :BAN00029: 29 0.400833 0.452671 2.00000000 :BAN00030: 30 0.424918 0.462909 2.00000000 :BAN00031: 31 0.452162 0.477966 2.00000000 :BAN00032: 32 0.464601 0.523156 2.00000000 :BAN00033: 33 0.491630 0.550251 2.00000000 :BAN00034: 34 0.493080 0.585614 1.99849208 :BAN00035: 35 0.521241 0.585614 1.99709738 :BAN00036: 36 0.530529 0.599413 1.77770451 :BAN00037: 37 0.550661 0.708074 0.12107258 :BAN00038: 38 0.552165 0.738329 0.10563344 :BAN00039: 39 0.627701 0.788762 0.00000000 :BAN00040: 40 0.628126 0.800691 0.00000000 :BAN00041: 41 0.791684 0.876816 0.00000000 :BAN00042: 42 0.812423 0.878014 0.00000000 :BAN00043: 43 0.856636 0.884016 0.00000000 Energy to separate low and high energystates: 0.16500 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08382 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65430 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869121 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1105 0.0246 2.0966 4.2799 0.0000 1.2518 1.2957 1.0872 2.4758 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3172 0.4106 6.0201 0.5063 0.0196 0.4430 :VZZ001: EFG INSIDE SPHERE 1 = 1.602525 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906653 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4130 1.6702 0.4121 0.0969 0.5000 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.379318 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418869 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302750 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446245 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3485 0.3604 0.3462 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.115894 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386183182 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1579667555 = 26.1104008619 sum_i Sigma_oo(i)*n(i)/2= 81.5212704357 *n/2= 81.5605095527 :EORB -0.64716191134 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212656226 Ry :2S 001: 2S -59.140287177 Ry :2PP001: 2P* -50.842229376 Ry :2P 001: 2P -49.924828477 Ry :3S 001: 3S -5.805583392 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.662 0.000 0.000 -399.662 :1S 002: 1S -152.080532053 Ry :2S 002: 2S -11.709696774 Ry :2PP002: 2P* -8.115070312 Ry :2P 002: 2P -8.047754898 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507839762 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.844 0.000 0.000 -791.844 :1S 004: 1S -2844.631972769 Ry :2S 004: 2S -451.616167120 Ry :2PP004: 2P* -425.830468234 Ry :2P 004: 2P -395.465117916 Ry :3S 004: 3S -95.621080976 Ry :3PP004: 3P* -84.755117814 Ry :3P 004: 3P -78.836637017 Ry :3DD004: 3D* -59.814787015 Ry :3D 004: 3D -58.548629817 Ry :4S 004: 4S -18.327230880 Ry :4PP004: 4P* -14.330442356 Ry :4P 004: 4P -13.072705489 Ry :4DD004: 4D* -6.524365770 Ry :4D 004: 4D -6.306263153 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199472 0.000000 14883.120273 14889.319745 :RTO002: 2 12.229207 0.000000 2355.950604 2368.179811 :RTO003: 3 15.205228 0.000000 304.047030 319.252258 :RTO004: 4 321.398573 0.000000 350518.775029 350840.173601 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7181894 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8675948 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057226 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188686 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434406 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301616 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667874 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056968 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189271 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435078 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010198 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000800 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000460 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000514 :DIS : CHARGE DISTANCE ( 0.0010198 for atom 1 spin 1) 0.0002993 :BIG check (qbig,qrms,qtot) 0.340D-03 0.362D-03 0.299D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73732 DISTAN 0.0001295 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002960 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 394 :INFO : Reduction 1.0120 Expected 0.0184 Next 0.0166 All 1.0189 :INFO : Bounds 0.933D-01 0.200D+00 0.604D+01 0.933D-01 :DIRM : MEMORY 8/8 RESCALE 3.534 RED 1.012 PRED 0.018 NEXT 0.017 :INFO : DMIXM and Projections 0.933D-01 0.166D-01 :DIRP : |BROYD|= 0.408D-04 |PRATT|= 0.160D-03 ANGLE= 113.1 DEGREES :DIRB : |BROYD|= 0.870D-04 |PRATT|= 0.117D-02 ANGLE= 110.8 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301714 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667841 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056966 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189270 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435066 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556728 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.951 0.000 0.000 48.951 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.609 0.000 0.000 127.609 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.951 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.609 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.951000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.609000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE790:790. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51516E+00 :EFG001: EFG = 1.56352 *10**21 V / m**2 V20 TOT/SRF= 1.35405 -0.07441 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78176 0.00000 0.00000 -0.78176 0.00000 0.00000 0.00000 -0.78176 0.00000 0.00000 -0.78176 0.00000 0.00000 0.00000 1.56352 0.00000 0.00000 1.56352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.48369 *10**21 V / m**2 V20 TOT/SRF= -0.41889 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24185 0.00000 0.00000 0.24185 0.00000 0.00000 0.00000 0.24185 0.00000 0.00000 0.24185 0.00000 0.00000 0.00000 -0.48369 0.00000 0.00000 -0.48369 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22394 *10**21 V / m**2 V20 TOT/SRF= 1.05996 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61197 0.00000 0.00000 -0.61197 0.00000 0.00000 0.00000 -0.61197 0.00000 0.00000 -0.61197 0.00000 0.00000 0.00000 1.22394 0.00000 0.00000 1.22394 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10417E+00 :EFG004: EFG = 1.11213 *10**21 V / m**2 V20 TOT/SRF= 0.96314 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55607 0.00000 0.00000 -0.55607 0.00000 0.00000 0.00000 -0.55607 0.00000 0.00000 -0.55607 0.00000 0.00000 0.00000 1.11213 0.00000 0.00000 1.11213 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.618 0.000 0.000 448.618 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.492 0.000 0.000 919.492 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682337E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682337E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810328E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810328E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748186E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748186E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125410E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125410E-02 :DEN : DENSITY INTEGRALS = -15949.669433 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39664 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21111 -0.39664 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00380 -0.64521 v5,v5c,v5x 0.35859 1.00380 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187077 -3.3187077 -3.3136029 -3.3136029 -3.3046530 :EIG00006: -3.3035053 -1.6915394 -1.6741000 -0.7679133 -0.6602973 :EIG00011: -0.5032202 -0.5032202 -0.4785134 -0.4681970 -0.4681970 :EIG00016: -0.3798174 -0.2203207 -0.1125726 0.2689477 0.3085566 :EIG00021: 0.3146421 0.3306053 0.3306053 0.3435447 0.3435447 :EIG00026: 0.3572721 0.4008092 0.4064343 0.4064343 0.4521619 :EIG00031: 0.4521619 0.5172392 0.5502510 0.5810427 0.5851738 :EIG00036: 0.5851738 0.6050114 0.7367591 0.7877017 0.8006910 :EIG00041: 0.8006910 0.8124227 0.8750266 0.8800861 0.8892616 :EIG00046: 0.8892616 0.8987822 0.8987822 0.9005947 0.9022481 :EIG00051: 0.9106101 0.9106101 0.9147627 0.9194022 0.9239639 :EIG00056: 0.9239639 0.9550258 0.9734308 1.0000525 1.0323549 :EIG00061: 1.0557220 1.0892081 1.1239454 1.1239454 1.1247712 :EIG00066: 1.1299596 1.1299596 1.2249182 1.2981013 1.2981013 :EIG00071: 1.3101802 1.3895540 1.4508547 1.4508547 1.4801982 :EIG00076: 1.5034244 1.5182817 1.5730620 1.6779511 1.6779511 :EIG00081: 1.7019464 1.7509281 1.7509281 1.9063407 1.9476816 :EIG00086: 1.9476816 1.9626681 1.9910035 1.9910035 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383750 0.448749 2.00000000 :BAN00029: 29 0.400833 0.452671 2.00000000 :BAN00030: 30 0.424918 0.462908 2.00000000 :BAN00031: 31 0.452162 0.477965 2.00000000 :BAN00032: 32 0.464600 0.523155 2.00000000 :BAN00033: 33 0.491630 0.550251 2.00000000 :BAN00034: 34 0.493079 0.585613 1.99849215 :BAN00035: 35 0.521240 0.585613 1.99709757 :BAN00036: 36 0.530528 0.599413 1.77770805 :BAN00037: 37 0.550661 0.708074 0.12107086 :BAN00038: 38 0.552165 0.738329 0.10563137 :BAN00039: 39 0.627701 0.788762 0.00000000 :BAN00040: 40 0.628126 0.800691 0.00000000 :BAN00041: 41 0.791684 0.876816 0.00000000 :BAN00042: 42 0.812423 0.878014 0.00000000 :BAN00043: 43 0.856635 0.884015 0.00000000 Energy to separate low and high energystates: 0.16500 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08382 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65429 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869127 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1105 0.0246 2.0966 4.2799 0.0000 1.2518 1.2957 1.0872 2.4758 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3172 0.4106 6.0201 0.5063 0.0196 0.4430 :VZZ001: EFG INSIDE SPHERE 1 = 1.602083 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906650 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4130 1.6702 0.4121 0.0969 0.5000 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.379318 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418868 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302771 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446245 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3485 0.3604 0.3462 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.115829 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386198709 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1579667555 = 26.1104008619 sum_i Sigma_oo(i)*n(i)/2= 81.5212704357 *n/2= 81.5605095527 :EORB -0.64716191134 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212655741 Ry :2S 001: 2S -59.140287247 Ry :2PP001: 2P* -50.842229354 Ry :2P 001: 2P -49.924828463 Ry :3S 001: 3S -5.805584208 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.667 0.000 0.000 -399.667 :1S 002: 1S -152.080530256 Ry :2S 002: 2S -11.709695576 Ry :2PP002: 2P* -8.115069062 Ry :2P 002: 2P -8.047753651 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507840804 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.891 0.000 0.000 -791.891 :1S 004: 1S -2844.631975689 Ry :2S 004: 2S -451.616169760 Ry :2PP004: 2P* -425.830470943 Ry :2P 004: 2P -395.465120601 Ry :3S 004: 3S -95.621082964 Ry :3PP004: 3P* -84.755119834 Ry :3P 004: 3P -78.836639004 Ry :3DD004: 3D* -59.814789093 Ry :3D 004: 3D -58.548631884 Ry :4S 004: 4S -18.327232125 Ry :4PP004: 4P* -14.330443570 Ry :4P 004: 4P -13.072706658 Ry :4DD004: 4D* -6.524366857 Ry :4D 004: 4D -6.306264226 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199473 0.000000 14883.120262 14889.319735 :RTO002: 2 12.229204 0.000000 2355.950590 2368.179794 :RTO003: 3 15.205230 0.000000 304.047032 319.252262 :RTO004: 4 321.398609 0.000000 350518.775138 350840.173748 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7181830 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8676008 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057196 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188684 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434410 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301714 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667841 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056966 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189270 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435066 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010263 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000792 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000457 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000505 :DIS : CHARGE DISTANCE ( 0.0010263 for atom 1 spin 1) 0.0003004 :BIG check (qbig,qrms,qtot) 0.342D-03 0.365D-03 0.300D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73729 DISTAN 0.0001308 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002980 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 395 :INFO : Reduction 1.0084 Expected 0.0166 Next 0.0167 All 1.0069 :INFO : Bounds 0.926D-01 0.200D+00 0.598D+01 0.926D-01 :DIRM : MEMORY 8/8 RESCALE 3.594 RED 1.008 PRED 0.017 NEXT 0.017 :INFO : DMIXM and Projections 0.926D-01 0.167D-01 :DIRP : |BROYD|= 0.110D-04 |PRATT|= 0.164D-03 ANGLE= 119.9 DEGREES :DIRB : |BROYD|= 0.269D-04 |PRATT|= 0.117D-02 ANGLE= 121.9 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301701 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667838 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056966 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189275 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435070 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556730 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.951 0.000 0.000 48.951 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.601 0.000 0.000 127.601 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.951 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.601 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.951000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.601000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE791:791. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51516E+00 :EFG001: EFG = 1.56366 *10**21 V / m**2 V20 TOT/SRF= 1.35417 -0.07441 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78183 0.00000 0.00000 -0.78183 0.00000 0.00000 0.00000 -0.78183 0.00000 0.00000 -0.78183 0.00000 0.00000 0.00000 1.56366 0.00000 0.00000 1.56366 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.48379 *10**21 V / m**2 V20 TOT/SRF= -0.41898 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24190 0.00000 0.00000 0.24190 0.00000 0.00000 0.00000 0.24190 0.00000 0.00000 0.24190 0.00000 0.00000 0.00000 -0.48379 0.00000 0.00000 -0.48379 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22388 *10**21 V / m**2 V20 TOT/SRF= 1.05991 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61194 0.00000 0.00000 -0.61194 0.00000 0.00000 0.00000 -0.61194 0.00000 0.00000 -0.61194 0.00000 0.00000 0.00000 1.22388 0.00000 0.00000 1.22388 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10417E+00 :EFG004: EFG = 1.11192 *10**21 V / m**2 V20 TOT/SRF= 0.96295 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55596 0.00000 0.00000 -0.55596 0.00000 0.00000 0.00000 -0.55596 0.00000 0.00000 -0.55596 0.00000 0.00000 0.00000 1.11192 0.00000 0.00000 1.11192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.611 0.000 0.000 448.611 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.514 0.000 0.000 919.514 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682328E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682328E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810327E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810327E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748177E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748177E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125408E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125408E-02 :DEN : DENSITY INTEGRALS = -15949.669466 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39664 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21111 -0.39664 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00380 -0.64521 v5,v5c,v5x 0.35859 1.00380 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187079 -3.3187079 -3.3136030 -3.3136030 -3.3046537 :EIG00006: -3.3035061 -1.6915393 -1.6740998 -0.7679130 -0.6602969 :EIG00011: -0.5032201 -0.5032201 -0.4785132 -0.4681969 -0.4681969 :EIG00016: -0.3798172 -0.2203205 -0.1125725 0.2689479 0.3085564 :EIG00021: 0.3146424 0.3306056 0.3306056 0.3435446 0.3435446 :EIG00026: 0.3572723 0.4008093 0.4064343 0.4064343 0.4521622 :EIG00031: 0.4521622 0.5172387 0.5502511 0.5810423 0.5851736 :EIG00036: 0.5851736 0.6050114 0.7367591 0.7877015 0.8006907 :EIG00041: 0.8006907 0.8124227 0.8750266 0.8800864 0.8892619 :EIG00046: 0.8892619 0.8987824 0.8987824 0.9005950 0.9022483 :EIG00051: 0.9106104 0.9106104 0.9147628 0.9194025 0.9239642 :EIG00056: 0.9239642 0.9550258 0.9734310 1.0000526 1.0323551 :EIG00061: 1.0557221 1.0892081 1.1239455 1.1239455 1.1247713 :EIG00066: 1.1299597 1.1299597 1.2249182 1.2981013 1.2981013 :EIG00071: 1.3101802 1.3895541 1.4508547 1.4508547 1.4801982 :EIG00076: 1.5034244 1.5182816 1.5730619 1.6779511 1.6779511 :EIG00081: 1.7019465 1.7509281 1.7509281 1.9063407 1.9476816 :EIG00086: 1.9476816 1.9626681 1.9910035 1.9910035 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383751 0.448749 2.00000000 :BAN00029: 29 0.400833 0.452672 2.00000000 :BAN00030: 30 0.424918 0.462908 2.00000000 :BAN00031: 31 0.452162 0.477965 2.00000000 :BAN00032: 32 0.464600 0.523154 2.00000000 :BAN00033: 33 0.491630 0.550251 2.00000000 :BAN00034: 34 0.493079 0.585613 1.99849202 :BAN00035: 35 0.521240 0.585613 1.99709726 :BAN00036: 36 0.530528 0.599413 1.77771029 :BAN00037: 37 0.550661 0.708074 0.12106999 :BAN00038: 38 0.552165 0.738329 0.10563043 :BAN00039: 39 0.627701 0.788762 0.00000000 :BAN00040: 40 0.628126 0.800691 0.00000000 :BAN00041: 41 0.791684 0.876816 0.00000000 :BAN00042: 42 0.812423 0.878014 0.00000000 :BAN00043: 43 0.856635 0.884015 0.00000000 Energy to separate low and high energystates: 0.16500 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08382 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65429 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869129 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1105 0.0246 2.0966 4.2799 0.0000 1.2518 1.2957 1.0872 2.4758 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3172 0.4106 6.0201 0.5063 0.0196 0.4430 :VZZ001: EFG INSIDE SPHERE 1 = 1.601921 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906650 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4130 1.6702 0.4121 0.0969 0.5000 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.379324 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418868 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302779 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446245 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3485 0.3604 0.3462 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.115804 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386198588 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1579667555 = 26.1104008619 sum_i Sigma_oo(i)*n(i)/2= 81.5212704357 *n/2= 81.5605095527 :EORB -0.64716191134 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212656420 Ry :2S 001: 2S -59.140287987 Ry :2PP001: 2P* -50.842230092 Ry :2P 001: 2P -49.924829201 Ry :3S 001: 3S -5.805584606 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.663 0.000 0.000 -399.663 :1S 002: 1S -152.080529766 Ry :2S 002: 2S -11.709695335 Ry :2PP002: 2P* -8.115068802 Ry :2P 002: 2P -8.047753391 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507840475 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.913 0.000 0.000 -791.913 :1S 004: 1S -2844.631975275 Ry :2S 004: 2S -451.616169315 Ry :2PP004: 2P* -425.830470507 Ry :2P 004: 2P -395.465120162 Ry :3S 004: 3S -95.621082462 Ry :3PP004: 3P* -84.755119334 Ry :3P 004: 3P -78.836638503 Ry :3DD004: 3D* -59.814788597 Ry :3D 004: 3D -58.548631387 Ry :4S 004: 4S -18.327231689 Ry :4PP004: 4P* -14.330443140 Ry :4P 004: 4P -13.072706236 Ry :4DD004: 4D* -6.524366455 Ry :4D 004: 4D -6.306263827 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199472 0.000000 14883.120269 14889.319741 :RTO002: 2 12.229204 0.000000 2355.950586 2368.179790 :RTO003: 3 15.205229 0.000000 304.047033 319.252262 :RTO004: 4 321.398597 0.000000 350518.775128 350840.173725 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7181824 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8676027 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057191 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188676 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434407 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301701 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667838 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056966 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189275 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010296 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000791 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000467 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000507 :DIS : CHARGE DISTANCE ( 0.0010296 for atom 1 spin 1) 0.0003015 :BIG check (qbig,qrms,qtot) 0.343D-03 0.366D-03 0.302D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73729 DISTAN 0.0001313 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002989 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 396 :INFO : Reduction 1.0035 Expected 0.0167 Next 0.0158 All 1.0031 :INFO : Bounds 0.924D-01 0.200D+00 0.634D+01 0.924D-01 :DIRM : MEMORY 8/8 RESCALE 3.658 RED 1.004 PRED 0.017 NEXT 0.016 :INFO : DMIXM and Projections 0.924D-01 0.158D-01 :DIRP : |BROYD|= 0.284D-04 |PRATT|= 0.167D-03 ANGLE= 58.8 DEGREES :DIRB : |BROYD|= 0.739D-04 |PRATT|= 0.117D-02 ANGLE= 49.8 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301763 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667839 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056969 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189261 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435050 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556730 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.948 0.000 0.000 48.948 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.601 0.000 0.000 127.601 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.948 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.601 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.948000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.601000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE792:792. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51516E+00 :EFG001: EFG = 1.56312 *10**21 V / m**2 V20 TOT/SRF= 1.35370 -0.07441 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78156 0.00000 0.00000 -0.78156 0.00000 0.00000 0.00000 -0.78156 0.00000 0.00000 -0.78156 0.00000 0.00000 0.00000 1.56312 0.00000 0.00000 1.56312 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.48364 *10**21 V / m**2 V20 TOT/SRF= -0.41884 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24182 0.00000 0.00000 0.24182 0.00000 0.00000 0.00000 0.24182 0.00000 0.00000 0.24182 0.00000 0.00000 0.00000 -0.48364 0.00000 0.00000 -0.48364 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22399 *10**21 V / m**2 V20 TOT/SRF= 1.06000 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61199 0.00000 0.00000 -0.61199 0.00000 0.00000 0.00000 -0.61199 0.00000 0.00000 -0.61199 0.00000 0.00000 0.00000 1.22399 0.00000 0.00000 1.22399 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10417E+00 :EFG004: EFG = 1.11235 *10**21 V / m**2 V20 TOT/SRF= 0.96332 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55618 0.00000 0.00000 -0.55618 0.00000 0.00000 0.00000 -0.55618 0.00000 0.00000 -0.55618 0.00000 0.00000 0.00000 1.11235 0.00000 0.00000 1.11235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.637 0.000 0.000 448.637 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.438 0.000 0.000 919.438 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682380E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682380E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810307E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810307E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748192E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748192E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125412E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125412E-02 :DEN : DENSITY INTEGRALS = -15949.669302 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39665 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21111 -0.39665 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00380 -0.64521 v5,v5c,v5x 0.35859 1.00380 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187070 -3.3187070 -3.3136022 -3.3136022 -3.3046509 :EIG00006: -3.3035033 -1.6915400 -1.6741006 -0.7679136 -0.6602975 :EIG00011: -0.5032205 -0.5032205 -0.4785139 -0.4681974 -0.4681974 :EIG00016: -0.3798178 -0.2203209 -0.1125725 0.2689477 0.3085571 :EIG00021: 0.3146420 0.3306052 0.3306052 0.3435452 0.3435452 :EIG00026: 0.3572720 0.4008092 0.4064344 0.4064344 0.4521618 :EIG00031: 0.4521618 0.5172404 0.5502512 0.5810438 0.5851746 :EIG00036: 0.5851746 0.6050117 0.7367592 0.7877018 0.8006917 :EIG00041: 0.8006917 0.8124223 0.8750266 0.8800851 0.8892606 :EIG00046: 0.8892606 0.8987811 0.8987811 0.9005937 0.9022472 :EIG00051: 0.9106089 0.9106089 0.9147624 0.9194012 0.9239629 :EIG00056: 0.9239629 0.9550258 0.9734299 1.0000523 1.0323544 :EIG00061: 1.0557219 1.0892080 1.1239453 1.1239453 1.1247714 :EIG00066: 1.1299592 1.1299592 1.2249184 1.2981013 1.2981013 :EIG00071: 1.3101802 1.3895539 1.4508545 1.4508545 1.4801983 :EIG00076: 1.5034244 1.5182820 1.5730621 1.6779510 1.6779510 :EIG00081: 1.7019461 1.7509281 1.7509281 1.9063408 1.9476818 :EIG00086: 1.9476818 1.9626681 1.9910034 1.9910034 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383750 0.448749 2.00000000 :BAN00029: 29 0.400833 0.452671 2.00000000 :BAN00030: 30 0.424918 0.462909 2.00000000 :BAN00031: 31 0.452162 0.477966 2.00000000 :BAN00032: 32 0.464601 0.523156 2.00000000 :BAN00033: 33 0.491631 0.550251 2.00000000 :BAN00034: 34 0.493080 0.585614 1.99849302 :BAN00035: 35 0.521241 0.585614 1.99709951 :BAN00036: 36 0.530529 0.599414 1.77771573 :BAN00037: 37 0.550661 0.708075 0.12107511 :BAN00038: 38 0.552165 0.738329 0.10563545 :BAN00039: 39 0.627701 0.788762 0.00000000 :BAN00040: 40 0.628127 0.800692 0.00000000 :BAN00041: 41 0.791684 0.876815 0.00000000 :BAN00042: 42 0.812422 0.878013 0.00000000 :BAN00043: 43 0.856634 0.884014 0.00000000 Energy to separate low and high energystates: 0.16500 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08382 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65430 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869121 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1105 0.0246 2.0966 4.2799 0.0000 1.2518 1.2957 1.0872 2.4758 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3172 0.4106 6.0201 0.5063 0.0196 0.4430 :VZZ001: EFG INSIDE SPHERE 1 = 1.602499 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906651 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4130 1.6702 0.4121 0.0969 0.5000 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.379295 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418869 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302765 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446247 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3485 0.3604 0.3462 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.115854 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386184748 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1579667555 = 26.1104008619 sum_i Sigma_oo(i)*n(i)/2= 81.5212704357 *n/2= 81.5605095527 :EORB -0.64716191134 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212653301 Ry :2S 001: 2S -59.140284734 Ry :2PP001: 2P* -50.842226824 Ry :2P 001: 2P -49.924825935 Ry :3S 001: 3S -5.805582989 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.681 0.000 0.000 -399.681 :1S 002: 1S -152.080530377 Ry :2S 002: 2S -11.709695386 Ry :2PP002: 2P* -8.115068895 Ry :2P 002: 2P -8.047753483 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507840975 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.840 0.000 0.000 -791.840 :1S 004: 1S -2844.631978474 Ry :2S 004: 2S -451.616172430 Ry :2PP004: 2P* -425.830473640 Ry :2P 004: 2P -395.465123289 Ry :3S 004: 3S -95.621085345 Ry :3PP004: 3P* -84.755122231 Ry :3P 004: 3P -78.836641381 Ry :3DD004: 3D* -59.814791516 Ry :3D 004: 3D -58.548634301 Ry :4S 004: 4S -18.327233894 Ry :4PP004: 4P* -14.330445304 Ry :4P 004: 4P -13.072708348 Ry :4DD004: 4D* -6.524368454 Ry :4D 004: 4D -6.306265808 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199475 0.000000 14883.120241 14889.319716 :RTO002: 2 12.229202 0.000000 2355.950589 2368.179791 :RTO003: 3 15.205231 0.000000 304.047032 319.252263 :RTO004: 4 321.398668 0.000000 350518.775241 350840.173909 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7181885 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8675950 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057203 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188688 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434429 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301763 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667839 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056969 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189261 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435050 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010171 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000790 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000448 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000487 :DIS : CHARGE DISTANCE ( 0.0010171 for atom 1 spin 1) 0.0002974 :BIG check (qbig,qrms,qtot) 0.339D-03 0.361D-03 0.297D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73727 DISTAN 0.0001299 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002955 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 397 :INFO : Reduction 0.9887 Expected 0.0158 Next 0.0149 All 0.9885 :INFO : Bounds 0.934D-01 0.200D+00 0.670D+01 0.934D-01 :DIRM : MEMORY 8/8 RESCALE 3.728 RED 0.989 PRED 0.016 NEXT 0.015 :INFO : DMIXM and Projections 0.934D-01 0.149D-01 :DIRP : |BROYD|= 0.243D-04 |PRATT|= 0.170D-03 ANGLE= 55.6 DEGREES :DIRB : |BROYD|= 0.724D-04 |PRATT|= 0.117D-02 ANGLE= 45.1 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301741 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667848 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056980 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189262 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435040 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556728 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.956 0.000 0.000 48.956 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.598 0.000 0.000 127.598 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.956 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.598 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.956000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.598000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE793:793. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51516E+00 :EFG001: EFG = 1.56235 *10**21 V / m**2 V20 TOT/SRF= 1.35304 -0.07441 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78118 0.00000 0.00000 -0.78118 0.00000 0.00000 0.00000 -0.78118 0.00000 0.00000 -0.78118 0.00000 0.00000 0.00000 1.56235 0.00000 0.00000 1.56235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.48370 *10**21 V / m**2 V20 TOT/SRF= -0.41890 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24185 0.00000 0.00000 0.24185 0.00000 0.00000 0.00000 0.24185 0.00000 0.00000 0.24185 0.00000 0.00000 0.00000 -0.48370 0.00000 0.00000 -0.48370 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22399 *10**21 V / m**2 V20 TOT/SRF= 1.06000 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61199 0.00000 0.00000 -0.61199 0.00000 0.00000 0.00000 -0.61199 0.00000 0.00000 -0.61199 0.00000 0.00000 0.00000 1.22399 0.00000 0.00000 1.22399 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10417E+00 :EFG004: EFG = 1.11248 *10**21 V / m**2 V20 TOT/SRF= 0.96344 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55624 0.00000 0.00000 -0.55624 0.00000 0.00000 0.00000 -0.55624 0.00000 0.00000 -0.55624 0.00000 0.00000 0.00000 1.11248 0.00000 0.00000 1.11248 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.649 0.000 0.000 448.649 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.379 0.000 0.000 919.379 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682424E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682424E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810217E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810217E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748190E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748190E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125412E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125412E-02 :DEN : DENSITY INTEGRALS = -15949.669318 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39665 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21111 -0.39665 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64521 v5,v5c,v5x 0.35859 1.00379 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187060 -3.3187060 -3.3136012 -3.3136012 -3.3046473 :EIG00006: -3.3034996 -1.6915404 -1.6741010 -0.7679132 -0.6602967 :EIG00011: -0.5032207 -0.5032207 -0.4785142 -0.4681976 -0.4681976 :EIG00016: -0.3798178 -0.2203210 -0.1125723 0.2689480 0.3085578 :EIG00021: 0.3146426 0.3306056 0.3306056 0.3435462 0.3435462 :EIG00026: 0.3572723 0.4008094 0.4064349 0.4064349 0.4521626 :EIG00031: 0.4521626 0.5172425 0.5502516 0.5810456 0.5851760 :EIG00036: 0.5851760 0.6050123 0.7367595 0.7877022 0.8006928 :EIG00041: 0.8006928 0.8124221 0.8750267 0.8800846 0.8892601 :EIG00046: 0.8892601 0.8987804 0.8987804 0.9005930 0.9022468 :EIG00051: 0.9106082 0.9106082 0.9147623 0.9194008 0.9239623 :EIG00056: 0.9239623 0.9550257 0.9734296 1.0000524 1.0323544 :EIG00061: 1.0557219 1.0892082 1.1239453 1.1239453 1.1247718 :EIG00066: 1.1299591 1.1299591 1.2249188 1.2981015 1.2981015 :EIG00071: 1.3101805 1.3895537 1.4508545 1.4508545 1.4801984 :EIG00076: 1.5034243 1.5182823 1.5730622 1.6779512 1.6779512 :EIG00081: 1.7019460 1.7509284 1.7509284 1.9063410 1.9476821 :EIG00086: 1.9476821 1.9626683 1.9910033 1.9910033 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383751 0.448749 2.00000000 :BAN00029: 29 0.400833 0.452672 2.00000000 :BAN00030: 30 0.424918 0.462910 2.00000000 :BAN00031: 31 0.452163 0.477967 2.00000000 :BAN00032: 32 0.464602 0.523158 2.00000000 :BAN00033: 33 0.491632 0.550252 2.00000000 :BAN00034: 34 0.493081 0.585615 1.99849263 :BAN00035: 35 0.521242 0.585615 1.99709868 :BAN00036: 36 0.530531 0.599415 1.77769307 :BAN00037: 37 0.550661 0.708076 0.12107738 :BAN00038: 38 0.552166 0.738329 0.10563823 :BAN00039: 39 0.627702 0.788763 0.00000000 :BAN00040: 40 0.628128 0.800693 0.00000000 :BAN00041: 41 0.791685 0.876814 0.00000000 :BAN00042: 42 0.812422 0.878013 0.00000000 :BAN00043: 43 0.856634 0.884014 0.00000000 Energy to separate low and high energystates: 0.16500 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08382 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65430 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869110 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1105 0.0246 2.0966 4.2799 0.0000 1.2517 1.2957 1.0872 2.4758 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3172 0.4106 6.0201 0.5063 0.0196 0.4430 :VZZ001: EFG INSIDE SPHERE 1 = 1.603270 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906653 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4130 1.6702 0.4121 0.0969 0.5000 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.379266 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418867 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302774 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446250 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3485 0.3604 0.3462 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.115861 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386135004 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1579667555 = 26.1104008619 sum_i Sigma_oo(i)*n(i)/2= 81.5212704357 *n/2= 81.5605095527 :EORB -0.64716191134 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212650631 Ry :2S 001: 2S -59.140281654 Ry :2PP001: 2P* -50.842223769 Ry :2P 001: 2P -49.924822878 Ry :3S 001: 3S -5.805580990 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.691 0.000 0.000 -399.691 :1S 002: 1S -152.080529562 Ry :2S 002: 2S -11.709694564 Ry :2PP002: 2P* -8.115068073 Ry :2P 002: 2P -8.047752661 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507839606 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.787 0.000 0.000 -791.787 :1S 004: 1S -2844.631980411 Ry :2S 004: 2S -451.616174204 Ry :2PP004: 2P* -425.830475453 Ry :2P 004: 2P -395.465125088 Ry :3S 004: 3S -95.621086763 Ry :3PP004: 3P* -84.755123666 Ry :3P 004: 3P -78.836642798 Ry :3DD004: 3D* -59.814792983 Ry :3D 004: 3D -58.548635762 Ry :4S 004: 4S -18.327234860 Ry :4PP004: 4P* -14.330446252 Ry :4P 004: 4P -13.072709268 Ry :4DD004: 4D* -6.524369322 Ry :4D 004: 4D -6.306266667 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199474 0.000000 14883.120227 14889.319701 :RTO002: 2 12.229198 0.000000 2355.950581 2368.179779 :RTO003: 3 15.205228 0.000000 304.047031 319.252260 :RTO004: 4 321.398714 0.000000 350518.775340 350840.174054 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7182049 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8675836 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057223 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188672 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434458 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301741 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667848 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056980 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189262 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435040 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010032 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000780 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000466 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000461 :DIS : CHARGE DISTANCE ( 0.0010032 for atom 1 spin 1) 0.0002935 :BIG check (qbig,qrms,qtot) 0.334D-03 0.357D-03 0.293D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73725 DISTAN 0.0001285 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002915 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 398 :INFO : Reduction 0.9882 Expected 0.0149 Next 0.0148 All 0.9866 :INFO : Bounds 0.947D-01 0.200D+00 0.676D+01 0.947D-01 :DIRM : MEMORY 8/8 RESCALE 3.805 RED 0.988 PRED 0.015 NEXT 0.015 :INFO : DMIXM and Projections 0.947D-01 0.148D-01 :DIRP : |BROYD|= 0.128D-04 |PRATT|= 0.174D-03 ANGLE= 44.8 DEGREES :DIRB : |BROYD|= 0.479D-04 |PRATT|= 0.117D-02 ANGLE= 48.6 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301696 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667855 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056990 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189264 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435043 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556726 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.958 0.000 0.000 48.958 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.592 0.000 0.000 127.592 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.958 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.592 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.958000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.592000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE794:794. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51516E+00 :EFG001: EFG = 1.56193 *10**21 V / m**2 V20 TOT/SRF= 1.35267 -0.07442 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78096 0.00000 0.00000 -0.78096 0.00000 0.00000 0.00000 -0.78096 0.00000 0.00000 -0.78096 0.00000 0.00000 0.00000 1.56193 0.00000 0.00000 1.56193 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.48372 *10**21 V / m**2 V20 TOT/SRF= -0.41891 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24186 0.00000 0.00000 0.24186 0.00000 0.00000 0.00000 0.24186 0.00000 0.00000 0.24186 0.00000 0.00000 0.00000 -0.48372 0.00000 0.00000 -0.48372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22398 *10**21 V / m**2 V20 TOT/SRF= 1.06000 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61199 0.00000 0.00000 -0.61199 0.00000 0.00000 0.00000 -0.61199 0.00000 0.00000 -0.61199 0.00000 0.00000 0.00000 1.22398 0.00000 0.00000 1.22398 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10417E+00 :EFG004: EFG = 1.11252 *10**21 V / m**2 V20 TOT/SRF= 0.96347 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55626 0.00000 0.00000 -0.55626 0.00000 0.00000 0.00000 -0.55626 0.00000 0.00000 -0.55626 0.00000 0.00000 0.00000 1.11252 0.00000 0.00000 1.11252 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.650 0.000 0.000 448.650 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.363 0.000 0.000 919.363 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682442E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682442E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810160E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2810160E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748186E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748186E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125410E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125410E-02 :DEN : DENSITY INTEGRALS = -15949.669442 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39665 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21111 -0.39665 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64521 v5,v5c,v5x 0.35859 1.00379 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187054 -3.3187054 -3.3136005 -3.3136005 -3.3046453 :EIG00006: -3.3034976 -1.6915402 -1.6741008 -0.7679130 -0.6602964 :EIG00011: -0.5032206 -0.5032206 -0.4785142 -0.4681975 -0.4681975 :EIG00016: -0.3798177 -0.2203209 -0.1125722 0.2689481 0.3085582 :EIG00021: 0.3146429 0.3306059 0.3306059 0.3435468 0.3435468 :EIG00026: 0.3572725 0.4008097 0.4064353 0.4064353 0.4521629 :EIG00031: 0.4521629 0.5172438 0.5502519 0.5810465 0.5851769 :EIG00036: 0.5851769 0.6050128 0.7367596 0.7877025 0.8006934 :EIG00041: 0.8006934 0.8124223 0.8750269 0.8800849 0.8892604 :EIG00046: 0.8892604 0.8987806 0.8987806 0.9005933 0.9022470 :EIG00051: 0.9106084 0.9106084 0.9147623 0.9194010 0.9239627 :EIG00056: 0.9239627 0.9550258 0.9734300 1.0000525 1.0323547 :EIG00061: 1.0557220 1.0892085 1.1239454 1.1239454 1.1247720 :EIG00066: 1.1299592 1.1299592 1.2249190 1.2981016 1.2981016 :EIG00071: 1.3101808 1.3895537 1.4508546 1.4508546 1.4801985 :EIG00076: 1.5034243 1.5182824 1.5730622 1.6779513 1.6779513 :EIG00081: 1.7019460 1.7509286 1.7509286 1.9063412 1.9476822 :EIG00086: 1.9476822 1.9626684 1.9910034 1.9910034 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383751 0.448750 2.00000000 :BAN00029: 29 0.400833 0.452672 2.00000000 :BAN00030: 30 0.424919 0.462911 2.00000000 :BAN00031: 31 0.452163 0.477967 2.00000000 :BAN00032: 32 0.464603 0.523159 2.00000000 :BAN00033: 33 0.491633 0.550252 2.00000000 :BAN00034: 34 0.493082 0.585616 1.99849259 :BAN00035: 35 0.521243 0.585616 1.99709857 :BAN00036: 36 0.530532 0.599416 1.77768912 :BAN00037: 37 0.550661 0.708076 0.12107934 :BAN00038: 38 0.552166 0.738329 0.10564038 :BAN00039: 39 0.627703 0.788764 0.00000000 :BAN00040: 40 0.628129 0.800693 0.00000000 :BAN00041: 41 0.791686 0.876815 0.00000000 :BAN00042: 42 0.812422 0.878013 0.00000000 :BAN00043: 43 0.856634 0.884014 0.00000000 Energy to separate low and high energystates: 0.16500 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08382 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65430 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869103 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1105 0.0246 2.0966 4.2799 0.0000 1.2517 1.2957 1.0872 2.4758 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3172 0.4106 6.0201 0.5063 0.0196 0.4430 :VZZ001: EFG INSIDE SPHERE 1 = 1.603662 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906654 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4130 1.6702 0.4121 0.0969 0.5000 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.379258 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418867 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302780 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446251 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3485 0.3604 0.3462 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.115862 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.386100632 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1579667555 = 26.1104008619 sum_i Sigma_oo(i)*n(i)/2= 81.5212704357 *n/2= 81.5605095527 :EORB -0.64716191134 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212649438 Ry :2S 001: 2S -59.140280080 Ry :2PP001: 2P* -50.842222231 Ry :2P 001: 2P -49.924821337 Ry :3S 001: 3S -5.805579791 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.691 0.000 0.000 -399.691 :1S 002: 1S -152.080528644 Ry :2S 002: 2S -11.709693837 Ry :2PP002: 2P* -8.115067329 Ry :2P 002: 2P -8.047751919 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507838993 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.774 0.000 0.000 -791.774 :1S 004: 1S -2844.631980025 Ry :2S 004: 2S -451.616173789 Ry :2PP004: 2P* -425.830475045 Ry :2P 004: 2P -395.465124678 Ry :3S 004: 3S -95.621086294 Ry :3PP004: 3P* -84.755123200 Ry :3P 004: 3P -78.836642331 Ry :3DD004: 3D* -59.814792521 Ry :3D 004: 3D -58.548635299 Ry :4S 004: 4S -18.327234455 Ry :4PP004: 4P* -14.330445852 Ry :4P 004: 4P -13.072708875 Ry :4DD004: 4D* -6.524368948 Ry :4D 004: 4D -6.306266296 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199473 0.000000 14883.120224 14889.319698 :RTO002: 2 12.229196 0.000000 2355.950574 2368.179770 :RTO003: 3 15.205227 0.000000 304.047031 319.252258 :RTO004: 4 321.398709 0.000000 350518.775354 350840.174063 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7182157 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8675766 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057235 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188668 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434466 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301696 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667855 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056990 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189264 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435043 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009952 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000773 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000473 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000454 :DIS : CHARGE DISTANCE ( 0.0009952 for atom 1 spin 1) 0.0002913 :BIG check (qbig,qrms,qtot) 0.332D-03 0.354D-03 0.291D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73724 DISTAN 0.0001277 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002892 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 399 :INFO : Reduction 0.9929 Expected 0.0148 Next 0.0107 All 0.9920 :INFO : Bounds 0.954D-01 0.200D+00 0.930D+01 0.954D-01 :DIRM : MEMORY 8/8 RESCALE 3.936 RED 0.993 PRED 0.015 NEXT 0.011 :INFO : DMIXM and Projections 0.954D-01 0.107D-01 :DIRP : |BROYD|= 0.925D-04 |PRATT|= 0.180D-03 ANGLE= 35.5 DEGREES :DIRB : |BROYD|= 0.349D-03 |PRATT|= 0.117D-02 ANGLE= 46.5 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301453 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667884 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057066 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189254 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435069 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556725 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.959 0.000 0.000 48.959 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.589 0.000 0.000 127.589 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.959 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.589 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.959000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.589000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE795:795. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51515E+00 :EFG001: EFG = 1.55925 *10**21 V / m**2 V20 TOT/SRF= 1.35035 -0.07443 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77963 0.00000 0.00000 -0.77963 0.00000 0.00000 0.00000 -0.77963 0.00000 0.00000 -0.77963 0.00000 0.00000 0.00000 1.55925 0.00000 0.00000 1.55925 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.48349 *10**21 V / m**2 V20 TOT/SRF= -0.41871 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24174 0.00000 0.00000 0.24174 0.00000 0.00000 0.00000 0.24174 0.00000 0.00000 0.24174 0.00000 0.00000 0.00000 -0.48349 0.00000 0.00000 -0.48349 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22400 *10**21 V / m**2 V20 TOT/SRF= 1.06002 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61200 0.00000 0.00000 -0.61200 0.00000 0.00000 0.00000 -0.61200 0.00000 0.00000 -0.61200 0.00000 0.00000 0.00000 1.22400 0.00000 0.00000 1.22400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10417E+00 :EFG004: EFG = 1.11299 *10**21 V / m**2 V20 TOT/SRF= 0.96388 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55650 0.00000 0.00000 -0.55650 0.00000 0.00000 0.00000 -0.55650 0.00000 0.00000 -0.55650 0.00000 0.00000 0.00000 1.11299 0.00000 0.00000 1.11299 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.664 0.000 0.000 448.664 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.334 0.000 0.000 919.334 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682539E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682539E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2809860E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2809860E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748165E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748165E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125402E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125402E-02 :DEN : DENSITY INTEGRALS = -15949.670330 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39665 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61760 0.22507 -0.84268 v5,v5c,v5x -1.21112 -0.39665 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64520 v5,v5c,v5x 0.35859 1.00379 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187009 -3.3187009 -3.3135960 -3.3135960 -3.3046323 :EIG00006: -3.3034846 -1.6915388 -1.6740994 -0.7679130 -0.6602967 :EIG00011: -0.5032193 -0.5032193 -0.4785133 -0.4681962 -0.4681962 :EIG00016: -0.3798171 -0.2203207 -0.1125712 0.2689483 0.3085608 :EIG00021: 0.3146428 0.3306059 0.3306059 0.3435505 0.3435505 :EIG00026: 0.3572727 0.4008111 0.4064373 0.4064373 0.4521631 :EIG00031: 0.4521631 0.5172517 0.5502540 0.5810528 0.5851822 :EIG00036: 0.5851822 0.6050157 0.7367602 0.7877053 0.8006977 :EIG00041: 0.8006977 0.8124239 0.8750281 0.8800872 0.8892628 :EIG00046: 0.8892628 0.8987826 0.8987826 0.9005956 0.9022490 :EIG00051: 0.9106108 0.9106108 0.9147627 0.9194033 0.9239654 :EIG00056: 0.9239654 0.9550267 0.9734326 1.0000536 1.0323569 :EIG00061: 1.0557231 1.0892098 1.1239457 1.1239457 1.1247729 :EIG00066: 1.1299597 1.1299597 1.2249201 1.2981025 1.2981025 :EIG00071: 1.3101820 1.3895539 1.4508549 1.4508549 1.4801997 :EIG00076: 1.5034247 1.5182832 1.5730625 1.6779518 1.6779518 :EIG00081: 1.7019461 1.7509292 1.7509292 1.9063424 1.9476831 :EIG00086: 1.9476831 1.9626686 1.9910038 1.9910038 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383752 0.448752 2.00000000 :BAN00029: 29 0.400835 0.452673 2.00000000 :BAN00030: 30 0.424920 0.462916 2.00000000 :BAN00031: 31 0.452163 0.477971 2.00000000 :BAN00032: 32 0.464608 0.523168 2.00000000 :BAN00033: 33 0.491637 0.550254 2.00000000 :BAN00034: 34 0.493087 0.585621 1.99849277 :BAN00035: 35 0.521248 0.585621 1.99709894 :BAN00036: 36 0.530538 0.599422 1.77766181 :BAN00037: 37 0.550663 0.708079 0.12109210 :BAN00038: 38 0.552169 0.738330 0.10565438 :BAN00039: 39 0.627708 0.788767 0.00000000 :BAN00040: 40 0.628133 0.800698 0.00000000 :BAN00041: 41 0.791690 0.876817 0.00000000 :BAN00042: 42 0.812424 0.878015 0.00000000 :BAN00043: 43 0.856637 0.884017 0.00000000 Energy to separate low and high energystates: 0.16500 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08383 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65430 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869061 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1105 0.0246 2.0966 4.2800 0.0000 1.2517 1.2958 1.0872 2.4758 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3172 0.4106 6.0201 0.5063 0.0196 0.4430 :VZZ001: EFG INSIDE SPHERE 1 = 1.606154 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906661 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4130 1.6702 0.4121 0.0969 0.5000 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.379209 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418872 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302795 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446252 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3485 0.3604 0.3462 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.115949 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.385909808 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1579667555 = 26.1104008619 sum_i Sigma_oo(i)*n(i)/2= 81.5212704357 *n/2= 81.5605095527 :EORB -0.64716191134 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212640768 Ry :2S 001: 2S -59.140268812 Ry :2PP001: 2P* -50.842211196 Ry :2P 001: 2P -49.924810283 Ry :3S 001: 3S -5.805571970 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.695 0.000 0.000 -399.695 :1S 002: 1S -152.080521601 Ry :2S 002: 2S -11.709688263 Ry :2PP002: 2P* -8.115061636 Ry :2P 002: 2P -8.047746233 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507840162 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.749 0.000 0.000 -791.749 :1S 004: 1S -2844.631975862 Ry :2S 004: 2S -451.616169626 Ry :2PP004: 2P* -425.830470888 Ry :2P 004: 2P -395.465120519 Ry :3S 004: 3S -95.621082162 Ry :3PP004: 3P* -84.755119061 Ry :3P 004: 3P -78.836638204 Ry :3DD004: 3D* -59.814788376 Ry :3D 004: 3D -58.548631157 Ry :4S 004: 4S -18.327231045 Ry :4PP004: 4P* -14.330442489 Ry :4P 004: 4P -13.072705571 Ry :4DD004: 4D* -6.524365784 Ry :4D 004: 4D -6.306263154 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199476 0.000000 14883.120191 14889.319667 :RTO002: 2 12.229175 0.000000 2355.950533 2368.179708 :RTO003: 3 15.205231 0.000000 304.047033 319.252264 :RTO004: 4 321.398622 0.000000 350518.775386 350840.174008 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7182741 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8675346 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057299 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188715 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434482 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301453 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667884 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057066 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189254 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435069 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009410 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000721 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000427 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000451 :DIS : CHARGE DISTANCE ( 0.0009410 for atom 1 spin 1) 0.0002752 :BIG check (qbig,qrms,qtot) 0.314D-03 0.334D-03 0.275D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73718 DISTAN 0.0001214 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002732 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.504D+01 :INFO : Number of Memory Steps 8 Skipping 400 :INFO : Reduction 0.9476 Expected 0.0107 Next 0.1344 All 0.9450 :INFO : Bounds 0.101D+00 0.200D+00 0.744D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 5.038 RED 0.948 PRED 0.011 NEXT 0.134 :INFO : DMIXM and Projections 0.101D+00 0.134D+00 :DIRP : |BROYD|= 0.186D-02 |PRATT|= 0.232D-03 ANGLE= 30.4 DEGREES :DIRB : |BROYD|= 0.576D-02 |PRATT|= 0.118D-02 ANGLE= 45.7 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297341 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668503 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058345 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189104 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435378 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556715 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.969 0.000 0.000 48.969 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.585 0.000 0.000 127.585 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.969 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.585 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.969000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.585000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE796:796. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51510E+00 :EFG001: EFG = 1.51680 *10**21 V / m**2 V20 TOT/SRF= 1.31359 -0.07465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75840 0.00000 0.00000 -0.75840 0.00000 0.00000 0.00000 -0.75840 0.00000 0.00000 -0.75840 0.00000 0.00000 0.00000 1.51680 0.00000 0.00000 1.51680 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.47713 *10**21 V / m**2 V20 TOT/SRF= -0.41320 -0.05023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23856 0.00000 0.00000 0.23856 0.00000 0.00000 0.00000 0.23856 0.00000 0.00000 0.23856 0.00000 0.00000 0.00000 -0.47713 0.00000 0.00000 -0.47713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22541 *10**21 V / m**2 V20 TOT/SRF= 1.06124 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61270 0.00000 0.00000 -0.61270 0.00000 0.00000 0.00000 -0.61270 0.00000 0.00000 -0.61270 0.00000 0.00000 0.00000 1.22541 0.00000 0.00000 1.22541 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.12510 *10**21 V / m**2 V20 TOT/SRF= 0.97437 0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56255 0.00000 0.00000 -0.56255 0.00000 0.00000 0.00000 -0.56255 0.00000 0.00000 -0.56255 0.00000 0.00000 0.00000 1.12510 0.00000 0.00000 1.12510 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.034 0.000 0.000 449.034 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.464 0.000 0.000 918.464 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684780E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684780E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2805482E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2805482E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748047E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748047E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125331E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125331E-02 :DEN : DENSITY INTEGRALS = -15949.683064 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22508 -0.39671 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61759 0.22508 -0.84267 v5,v5c,v5x -1.21117 -0.39671 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35857 1.00375 -0.64518 v5,v5c,v5x 0.35857 1.00375 -0.64518 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186244 -3.3186244 -3.3135189 -3.3135189 -3.3044194 :EIG00006: -3.3032715 -1.6915205 -1.6740807 -0.7679109 -0.6602970 :EIG00011: -0.5032025 -0.5032025 -0.4785034 -0.4681785 -0.4681785 :EIG00016: -0.3798098 -0.2203199 -0.1125560 0.2689519 0.3086026 :EIG00021: 0.3146454 0.3306097 0.3306097 0.3436109 0.3436109 :EIG00026: 0.3572768 0.4008346 0.4064682 0.4064682 0.4521707 :EIG00031: 0.4521707 0.5173807 0.5502891 0.5811560 0.5852690 :EIG00036: 0.5852690 0.6050662 0.7367713 0.7877502 0.8007689 :EIG00041: 0.8007689 0.8124481 0.8750475 0.8801151 0.8892930 :EIG00046: 0.8892930 0.8988067 0.8988067 0.9006242 0.9022738 :EIG00051: 0.9106378 0.9106378 0.9147677 0.9194307 0.9239987 :EIG00056: 0.9239987 0.9550415 0.9734664 1.0000700 1.0323876 :EIG00061: 1.0557397 1.0892294 1.1239490 1.1239490 1.1247902 :EIG00066: 1.1299643 1.1299643 1.2249394 1.2981166 1.2981166 :EIG00071: 1.3102032 1.3895555 1.4508593 1.4508593 1.4802174 :EIG00076: 1.5034290 1.5182959 1.5730690 1.6779595 1.6779595 :EIG00081: 1.7019443 1.7509411 1.7509411 1.9063621 1.9476979 :EIG00086: 1.9476979 1.9626724 1.9910097 1.9910097 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383768 0.448781 2.00000000 :BAN00029: 29 0.400858 0.452681 2.00000000 :BAN00030: 30 0.424939 0.463003 2.00000000 :BAN00031: 31 0.452171 0.478031 2.00000000 :BAN00032: 32 0.464693 0.523300 2.00000000 :BAN00033: 33 0.491704 0.550289 2.00000000 :BAN00034: 34 0.493167 0.585705 1.99849798 :BAN00035: 35 0.521326 0.585705 1.99711072 :BAN00036: 36 0.530633 0.599512 1.77720672 :BAN00037: 37 0.550688 0.708134 0.12130123 :BAN00038: 38 0.552210 0.738346 0.10588336 :BAN00039: 39 0.627786 0.788826 0.00000000 :BAN00040: 40 0.628211 0.800769 0.00000000 :BAN00041: 41 0.791760 0.876845 0.00000000 :BAN00042: 42 0.812448 0.878042 0.00000000 :BAN00043: 43 0.856669 0.884049 0.00000000 Energy to separate low and high energystates: 0.16500 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08392 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65439 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868370 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1097 0.0247 2.0966 4.2800 0.0000 1.2512 1.2960 1.0874 2.4752 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4007 0.3173 0.4107 6.0193 0.5064 0.0196 0.4431 :VZZ001: EFG INSIDE SPHERE 1 = 1.646256 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906767 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6881 0.0983 0.0102 0.5636 1.1244 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4308 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4130 1.6703 0.4121 0.0969 0.5001 0.0098 0.5071 :VZZ002: EFG INSIDE SPHERE 2 = -0.378323 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418931 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3948 4.3115 0.3253 0.0161 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.302903 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446297 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3485 0.3604 0.3463 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.117850 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.382780075 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1579667555 = 26.1104008619 sum_i Sigma_oo(i)*n(i)/2= 81.5212704357 *n/2= 81.5605095527 :EORB -0.64716191134 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212493579 Ry :2S 001: 2S -59.140079882 Ry :2PP001: 2P* -50.842026026 Ry :2P 001: 2P -49.924624811 Ry :3S 001: 3S -5.805441498 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.881 0.000 0.000 -399.881 :1S 002: 1S -152.080416046 Ry :2S 002: 2S -11.709602515 Ry :2PP002: 2P* -8.114974268 Ry :2P 002: 2P -8.047658975 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507844700 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.928 0.000 0.000 -790.928 :1S 004: 1S -2844.631932411 Ry :2S 004: 2S -451.616125174 Ry :2PP004: 2P* -425.830426696 Ry :2P 004: 2P -395.465076238 Ry :3S 004: 3S -95.621036502 Ry :3PP004: 3P* -84.755073423 Ry :3P 004: 3P -78.836592617 Ry :3DD004: 3D* -59.814742790 Ry :3D 004: 3D -58.548585572 Ry :4S 004: 4S -18.327191816 Ry :4PP004: 4P* -14.330403748 Ry :4P 004: 4P -13.072667432 Ry :4DD004: 4D* -6.524329104 Ry :4D 004: 4D -6.306226695 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199549 0.000000 14883.119500 14889.319049 :RTO002: 2 12.228844 0.000000 2355.949990 2368.178834 :RTO003: 3 15.205273 0.000000 304.047040 319.252312 :RTO004: 4 321.397820 0.000000 350518.776433 350840.174253 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7192331 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668437 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058363 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189313 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434932 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297341 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668503 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058345 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189104 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435378 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000604 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000084 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000165 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000576 :DIS : CHARGE DISTANCE ( 0.0000604 for atom 1 spin 1) 0.0000357 :BIG check (qbig,qrms,qtot) 0.201D-04 0.302D-04 0.357D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73641 DISTAN 0.0000507 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0000244 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 401 :INFO : Reduction 0.3020 Expected 0.1344 Next 0.9799 All 0.1123 :INFO : Bounds 0.200D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.244 RED 0.302 PRED 0.134 NEXT 0.980 :INFO : DMIXM and Projections 0.102D+00 0.980D+00 :DIRP : |BROYD|= 0.893D-04 |PRATT|= 0.825D-04 ANGLE= 20.6 DEGREES :DIRB : |BROYD|= 0.168D-03 |PRATT|= 0.133D-03 ANGLE= 40.3 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297343 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668491 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058374 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189124 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435340 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.556562 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.153 0.000 0.000 49.153 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.536 0.000 0.000 127.536 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.153 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.536 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.153000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.536000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE797:797. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51510E+00 :EFG001: EFG = 1.51678 *10**21 V / m**2 V20 TOT/SRF= 1.31357 -0.07466 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75839 0.00000 0.00000 -0.75839 0.00000 0.00000 0.00000 -0.75839 0.00000 0.00000 -0.75839 0.00000 0.00000 0.00000 1.51678 0.00000 0.00000 1.51678 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.47613 *10**21 V / m**2 V20 TOT/SRF= -0.41234 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23807 0.00000 0.00000 0.23807 0.00000 0.00000 0.00000 0.23807 0.00000 0.00000 0.23807 0.00000 0.00000 0.00000 -0.47613 0.00000 0.00000 -0.47613 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22548 *10**21 V / m**2 V20 TOT/SRF= 1.06130 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61274 0.00000 0.00000 -0.61274 0.00000 0.00000 0.00000 -0.61274 0.00000 0.00000 -0.61274 0.00000 0.00000 0.00000 1.22548 0.00000 0.00000 1.22548 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.12519 *10**21 V / m**2 V20 TOT/SRF= 0.97445 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56260 0.00000 0.00000 -0.56260 0.00000 0.00000 0.00000 -0.56260 0.00000 0.00000 -0.56260 0.00000 0.00000 0.00000 1.12519 0.00000 0.00000 1.12519 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.064 0.000 0.000 449.064 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.604 0.000 0.000 918.604 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684537E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684537E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2805718E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2805718E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748081E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748081E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125354E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125354E-02 :DEN : DENSITY INTEGRALS = -15949.682725 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22508 -0.39671 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61759 0.22508 -0.84267 v5,v5c,v5x -1.21117 -0.39671 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35857 1.00375 -0.64518 v5,v5c,v5x 0.35857 1.00375 -0.64518 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186244 -3.3186244 -3.3135189 -3.3135189 -3.3044172 :EIG00006: -3.3032693 -1.6915216 -1.6740819 -0.7679098 -0.6602952 :EIG00011: -0.5032030 -0.5032030 -0.4785045 -0.4681790 -0.4681790 :EIG00016: -0.3798103 -0.2203213 -0.1125565 0.2689521 0.3086025 :EIG00021: 0.3146470 0.3306108 0.3306108 0.3436109 0.3436109 :EIG00026: 0.3572766 0.4008331 0.4064677 0.4064677 0.4521721 :EIG00031: 0.4521721 0.5173818 0.5502881 0.5811571 0.5852690 :EIG00036: 0.5852690 0.6050655 0.7367715 0.7877506 0.8007697 :EIG00041: 0.8007697 0.8124477 0.8750465 0.8801125 0.8892905 :EIG00046: 0.8892905 0.8988043 0.8988043 0.9006219 0.9022718 :EIG00051: 0.9106350 0.9106350 0.9147669 0.9194284 0.9239961 :EIG00056: 0.9239961 0.9550418 0.9734641 1.0000698 1.0323863 :EIG00061: 1.0557395 1.0892290 1.1239485 1.1239485 1.1247908 :EIG00066: 1.1299635 1.1299635 1.2249392 1.2981168 1.2981168 :EIG00071: 1.3102036 1.3895550 1.4508587 1.4508587 1.4802170 :EIG00076: 1.5034286 1.5182955 1.5730688 1.6779590 1.6779590 :EIG00081: 1.7019428 1.7509416 1.7509416 1.9063621 1.9476981 :EIG00086: 1.9476981 1.9626717 1.9910092 1.9910092 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383769 0.448780 2.00000000 :BAN00029: 29 0.400857 0.452682 2.00000000 :BAN00030: 30 0.424940 0.463003 2.00000000 :BAN00031: 31 0.452172 0.478030 2.00000000 :BAN00032: 32 0.464693 0.523301 2.00000000 :BAN00033: 33 0.491705 0.550288 2.00000000 :BAN00034: 34 0.493167 0.585705 1.99849918 :BAN00035: 35 0.521326 0.585705 1.99711361 :BAN00036: 36 0.530633 0.599513 1.77719526 :BAN00037: 37 0.550688 0.708134 0.12130489 :BAN00038: 38 0.552209 0.738346 0.10588706 :BAN00039: 39 0.627786 0.788827 0.00000000 :BAN00040: 40 0.628211 0.800770 0.00000000 :BAN00041: 41 0.791761 0.876842 0.00000000 :BAN00042: 42 0.812448 0.878040 0.00000000 :BAN00043: 43 0.856668 0.884047 0.00000000 Energy to separate low and high energystates: 0.16500 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08392 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65433 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869063 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3765 6.1106 0.0246 2.0965 4.2800 0.0000 1.2483 1.2985 1.0867 2.4770 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4007 0.3172 0.4107 6.0202 0.5063 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.762090 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906275 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6875 0.0984 0.0102 0.5635 1.1240 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4308 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4128 1.6697 0.4120 0.0970 0.5000 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.380792 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418858 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.303224 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446253 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3482 0.3604 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.112194 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384961969 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1497409734 = 26.1084303627 sum_i Sigma_oo(i)*n(i)/2= 81.5089302884 *n/2= 81.5001187242 :EORB -0.639493790276 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212488076 Ry :2S 001: 2S -59.140075187 Ry :2PP001: 2P* -50.842021181 Ry :2P 001: 2P -49.924619981 Ry :3S 001: 3S -5.805440485 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.896 0.000 0.000 -399.896 :1S 002: 1S -152.080413607 Ry :2S 002: 2S -11.709601198 Ry :2PP002: 2P* -8.114972860 Ry :2P 002: 2P -8.047657572 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507841358 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.053 0.000 0.000 -791.053 :1S 004: 1S -2844.631939119 Ry :2S 004: 2S -451.616131632 Ry :2PP004: 2P* -425.830433199 Ry :2P 004: 2P -395.465082725 Ry :3S 004: 3S -95.621042450 Ry :3PP004: 3P* -84.755079401 Ry :3P 004: 3P -78.836598555 Ry :3DD004: 3D* -59.814748818 Ry :3D 004: 3D -58.548591587 Ry :4S 004: 4S -18.327196239 Ry :4PP004: 4P* -14.330408088 Ry :4P 004: 4P -13.072671663 Ry :4DD004: 4D* -6.524333093 Ry :4D 004: 4D -6.306230646 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197872 0.000000 14883.119380 14889.317253 :RTO002: 2 12.228543 0.000000 2355.950011 2368.178554 :RTO003: 3 15.205262 0.000000 304.047038 319.252300 :RTO004: 4 321.398409 0.000000 350518.776470 350840.174879 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7190671 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8675369 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9053442 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188576 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434488 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297343 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668491 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058374 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189124 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435340 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005464 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004419 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000494 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000714 :DIS : CHARGE DISTANCE ( 0.0005464 for atom 1 spin 1) 0.0002773 :BIG check (qbig,qrms,qtot) 0.182D-03 0.250D-03 0.277D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73643 DISTAN 0.0001998 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002910 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 402 :INFO : Reduction 8.8701 Expected 0.9799 Next 0.0998 All 9.7282 :INFO : Bounds 0.510D-01 0.200D+00 0.100D+01 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 4.155 RED 8.870 PRED 0.980 NEXT 0.100 :INFO : DMIXM and Projections 0.510D-01 0.998D-01 :DIRP : |BROYD|= 0.442D-04 |PRATT|= 0.159D-03 ANGLE= 83.8 DEGREES :DIRB : |BROYD|= 0.782D-04 |PRATT|= 0.642D-03 ANGLE= 56.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297326 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668508 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058360 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189113 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435357 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551083 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.168 0.000 0.000 49.168 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.551 0.000 0.000 127.551 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.168 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.551 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.168000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.551000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE798:798. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51510E+00 :EFG001: EFG = 1.51670 *10**21 V / m**2 V20 TOT/SRF= 1.31350 -0.07465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75835 0.00000 0.00000 -0.75835 0.00000 0.00000 0.00000 -0.75835 0.00000 0.00000 -0.75835 0.00000 0.00000 0.00000 1.51670 0.00000 0.00000 1.51670 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.47662 *10**21 V / m**2 V20 TOT/SRF= -0.41276 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23831 0.00000 0.00000 0.23831 0.00000 0.00000 0.00000 0.23831 0.00000 0.00000 0.23831 0.00000 0.00000 0.00000 -0.47662 0.00000 0.00000 -0.47662 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22545 *10**21 V / m**2 V20 TOT/SRF= 1.06127 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61272 0.00000 0.00000 -0.61272 0.00000 0.00000 0.00000 -0.61272 0.00000 0.00000 -0.61272 0.00000 0.00000 0.00000 1.22545 0.00000 0.00000 1.22545 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.12519 *10**21 V / m**2 V20 TOT/SRF= 0.97444 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56260 0.00000 0.00000 -0.56260 0.00000 0.00000 0.00000 -0.56260 0.00000 0.00000 -0.56260 0.00000 0.00000 0.00000 1.12519 0.00000 0.00000 1.12519 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.047 0.000 0.000 449.047 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.533 0.000 0.000 918.533 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684668E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4684668E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2805589E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2805589E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748064E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748064E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125342E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125342E-02 :DEN : DENSITY INTEGRALS = -15949.682936 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22508 -0.39671 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61759 0.22508 -0.84267 v5,v5c,v5x -1.21117 -0.39671 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35857 1.00375 -0.64518 v5,v5c,v5x 0.35857 1.00375 -0.64518 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186227 -3.3186227 -3.3135172 -3.3135172 -3.3044163 :EIG00006: -3.3032684 -1.6915214 -1.6740817 -0.7679107 -0.6602965 :EIG00011: -0.5032031 -0.5032031 -0.4785043 -0.4681791 -0.4681791 :EIG00016: -0.3798103 -0.2203203 -0.1125559 0.2689521 0.3086031 :EIG00021: 0.3146459 0.3306099 0.3306099 0.3436118 0.3436118 :EIG00026: 0.3572769 0.4008351 0.4064686 0.4064686 0.4521711 :EIG00031: 0.4521711 0.5173826 0.5502901 0.5811576 0.5852703 :EIG00036: 0.5852703 0.6050674 0.7367715 0.7877506 0.8007701 :EIG00041: 0.8007701 0.8124477 0.8750479 0.8801134 0.8892914 :EIG00046: 0.8892914 0.8988051 0.8988051 0.9006226 0.9022725 :EIG00051: 0.9106360 0.9106360 0.9147674 0.9194292 0.9239970 :EIG00056: 0.9239970 0.9550413 0.9734651 1.0000697 1.0323869 :EIG00061: 1.0557393 1.0892293 1.1239488 1.1239488 1.1247904 :EIG00066: 1.1299638 1.1299638 1.2249394 1.2981167 1.2981167 :EIG00071: 1.3102034 1.3895553 1.4508590 1.4508590 1.4802177 :EIG00076: 1.5034290 1.5182959 1.5730687 1.6779595 1.6779595 :EIG00081: 1.7019438 1.7509413 1.7509413 1.9063623 1.9476980 :EIG00086: 1.9476980 1.9626721 1.9910095 1.9910095 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383769 0.448781 2.00000000 :BAN00029: 29 0.400859 0.452681 2.00000000 :BAN00030: 30 0.424940 0.463004 2.00000000 :BAN00031: 31 0.452171 0.478032 2.00000000 :BAN00032: 32 0.464694 0.523302 2.00000000 :BAN00033: 33 0.491705 0.550290 2.00000000 :BAN00034: 34 0.493169 0.585706 1.99849818 :BAN00035: 35 0.521327 0.585706 1.99711124 :BAN00036: 36 0.530634 0.599513 1.77720059 :BAN00037: 37 0.550689 0.708135 0.12130375 :BAN00038: 38 0.552211 0.738346 0.10588623 :BAN00039: 39 0.627787 0.788827 0.00000000 :BAN00040: 40 0.628213 0.800770 0.00000000 :BAN00041: 41 0.791761 0.876843 0.00000000 :BAN00042: 42 0.812448 0.878040 0.00000000 :BAN00043: 43 0.856668 0.884047 0.00000000 Energy to separate low and high energystates: 0.16500 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08392 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65433 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869054 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3765 6.1106 0.0246 2.0965 4.2800 0.0000 1.2483 1.2985 1.0867 2.4770 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4007 0.3172 0.4107 6.0202 0.5063 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.761927 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906278 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6875 0.0984 0.0102 0.5635 1.1240 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4308 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4128 1.6697 0.4120 0.0970 0.5000 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.380794 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418861 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.303230 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446251 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3482 0.3604 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.112085 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384931118 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1497409734 = 26.1084303627 sum_i Sigma_oo(i)*n(i)/2= 81.5089302884 *n/2= 81.5001187242 :EORB -0.639493790276 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212488551 Ry :2S 001: 2S -59.140075165 Ry :2PP001: 2P* -50.842021236 Ry :2P 001: 2P -49.924620029 Ry :3S 001: 3S -5.805439152 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.887 0.000 0.000 -399.887 :1S 002: 1S -152.080414629 Ry :2S 002: 2S -11.709601602 Ry :2PP002: 2P* -8.114973314 Ry :2P 002: 2P -8.047658023 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507843534 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.989 0.000 0.000 -790.989 :1S 004: 1S -2844.631936415 Ry :2S 004: 2S -451.616129018 Ry :2PP004: 2P* -425.830430571 Ry :2P 004: 2P -395.465080102 Ry :3S 004: 3S -95.621040022 Ry :3PP004: 3P* -84.755076962 Ry :3P 004: 3P -78.836596132 Ry :3DD004: 3D* -59.814746359 Ry :3D 004: 3D -58.548589134 Ry :4S 004: 4S -18.327194487 Ry :4PP004: 4P* -14.330406373 Ry :4P 004: 4P -13.072669998 Ry :4DD004: 4D* -6.524331539 Ry :4D 004: 4D -6.306229109 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197863 0.000000 14883.119431 14889.317294 :RTO002: 2 12.228546 0.000000 2355.950000 2368.178546 :RTO003: 3 15.205267 0.000000 304.047039 319.252305 :RTO004: 4 321.398336 0.000000 350518.776474 350840.174810 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7190753 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8675277 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9053471 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188611 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434474 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297326 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668508 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058360 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189113 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435357 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005385 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004379 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000456 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000749 :DIS : CHARGE DISTANCE ( 0.0005385 for atom 1 spin 1) 0.0002742 :BIG check (qbig,qrms,qtot) 0.180D-03 0.247D-03 0.274D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73642 DISTAN 0.0001989 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002892 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 403 :INFO : Reduction 0.9947 Expected 0.0998 Next 0.0641 All 0.9941 :INFO : Bounds 0.513D-01 0.200D+00 0.156D+01 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 4.068 RED 0.995 PRED 0.100 NEXT 0.064 :INFO : DMIXM and Projections 0.513D-01 0.641D-01 :DIRP : |BROYD|= 0.536D-03 |PRATT|= 0.156D-03 ANGLE= 102.0 DEGREES :DIRB : |BROYD|= 0.110D-02 |PRATT|= 0.642D-03 ANGLE= 132.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297315 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668344 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058591 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189223 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435185 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551081 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.160 0.000 0.000 49.160 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.544 0.000 0.000 127.544 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.160 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.544 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.160000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.544000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE799:799. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51507E+00 :EFG001: EFG = 1.51547 *10**21 V / m**2 V20 TOT/SRF= 1.31244 -0.07471 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75774 0.00000 0.00000 -0.75774 0.00000 0.00000 0.00000 -0.75774 0.00000 0.00000 -0.75774 0.00000 0.00000 0.00000 1.51547 0.00000 0.00000 1.51547 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.47063 *10**21 V / m**2 V20 TOT/SRF= -0.40758 -0.05018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23531 0.00000 0.00000 0.23531 0.00000 0.00000 0.00000 0.23531 0.00000 0.00000 0.23531 0.00000 0.00000 0.00000 -0.47063 0.00000 0.00000 -0.47063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66621E+00 :EFG003: EFG = 1.22589 *10**21 V / m**2 V20 TOT/SRF= 1.06166 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61295 0.00000 0.00000 -0.61295 0.00000 0.00000 0.00000 -0.61295 0.00000 0.00000 -0.61295 0.00000 0.00000 0.00000 1.22589 0.00000 0.00000 1.22589 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10419E+00 :EFG004: EFG = 1.12582 *10**21 V / m**2 V20 TOT/SRF= 0.97499 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56291 0.00000 0.00000 -0.56291 0.00000 0.00000 0.00000 -0.56291 0.00000 0.00000 -0.56291 0.00000 0.00000 0.00000 1.12582 0.00000 0.00000 1.12582 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.245 0.000 0.000 449.245 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.329 0.000 0.000 919.329 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683215E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683215E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806880E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2806880E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748254E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748254E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125467E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125467E-02 :DEN : DENSITY INTEGRALS = -15949.681288 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22508 -0.39673 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61759 0.22508 -0.84268 v5,v5c,v5x -1.21120 -0.39673 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35857 1.00375 -0.64518 v5,v5c,v5x 0.35857 1.00375 -0.64518 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186373 -3.3186373 -3.3135317 -3.3135317 -3.3044141 :EIG00006: -3.3032662 -1.6915234 -1.6740838 -0.7679015 -0.6602836 :EIG00011: -0.5032016 -0.5032016 -0.4785063 -0.4681779 -0.4681779 :EIG00016: -0.3798103 -0.2203313 -0.1125609 0.2689517 0.3085992 :EIG00021: 0.3146578 0.3306183 0.3306183 0.3436056 0.3436056 :EIG00026: 0.3572728 0.4008139 0.4064613 0.4064613 0.4521812 :EIG00031: 0.4521812 0.5173807 0.5502699 0.5811583 0.5852610 :EIG00036: 0.5852610 0.6050491 0.7367721 0.7877532 0.8007700 :EIG00041: 0.8007700 0.8124484 0.8750333 0.8801049 0.8892834 :EIG00046: 0.8892834 0.8987971 0.8987971 0.9006154 0.9022660 :EIG00051: 0.9106262 0.9106262 0.9147624 0.9194213 0.9239878 :EIG00056: 0.9239878 0.9550466 0.9734552 1.0000714 1.0323824 :EIG00061: 1.0557420 1.0892266 1.1239454 1.1239454 1.1247949 :EIG00066: 1.1299604 1.1299604 1.2249385 1.2981183 1.2981183 :EIG00071: 1.3102071 1.3895521 1.4508554 1.4508554 1.4802110 :EIG00076: 1.5034253 1.5182921 1.5730692 1.6779541 1.6779541 :EIG00081: 1.7019321 1.7509448 1.7509448 1.9063615 1.9476997 :EIG00086: 1.9476997 1.9626671 1.9910061 1.9910061 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383773 0.448770 2.00000000 :BAN00029: 29 0.400838 0.452686 2.00000000 :BAN00030: 30 0.424946 0.462997 2.00000000 :BAN00031: 31 0.452181 0.478017 2.00000000 :BAN00032: 32 0.464686 0.523300 2.00000000 :BAN00033: 33 0.491702 0.550270 2.00000000 :BAN00034: 34 0.493157 0.585697 1.99850952 :BAN00035: 35 0.521315 0.585697 1.99713812 :BAN00036: 36 0.530628 0.599515 1.77711622 :BAN00037: 37 0.550678 0.708132 0.12132801 :BAN00038: 38 0.552201 0.738345 0.10590813 :BAN00039: 39 0.627775 0.788828 0.00000000 :BAN00040: 40 0.628200 0.800770 0.00000000 :BAN00041: 41 0.791761 0.876836 0.00000000 :BAN00042: 42 0.812448 0.878034 0.00000000 :BAN00043: 43 0.856665 0.884042 0.00000000 Energy to separate low and high energystates: 0.16499 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08392 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65433 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869120 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3765 6.1106 0.0246 2.0965 4.2800 0.0000 1.2482 1.2986 1.0868 2.4770 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4007 0.3172 0.4107 6.0202 0.5063 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.766055 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906250 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6875 0.0984 0.0102 0.5635 1.1240 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3345 0.0014 -1.4308 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4127 1.6697 0.4120 0.0970 0.4999 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.380750 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418829 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3114 0.3253 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.303159 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446268 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3482 0.3604 0.3464 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.113424 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.385126833 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1497409734 = 26.1084303627 sum_i Sigma_oo(i)*n(i)/2= 81.5089302884 *n/2= 81.5001187242 :EORB -0.639493790276 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212474290 Ry :2S 001: 2S -59.140064740 Ry :2PP001: 2P* -50.842010099 Ry :2P 001: 2P -49.924608959 Ry :3S 001: 3S -5.805446959 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.982 0.000 0.000 -399.982 :1S 002: 1S -152.080396415 Ry :2S 002: 2S -11.709591686 Ry :2PP002: 2P* -8.114962730 Ry :2P 002: 2P -8.047647472 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507822885 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.702 0.000 0.000 -791.702 :1S 004: 1S -2844.631963392 Ry :2S 004: 2S -451.616155100 Ry :2PP004: 2P* -425.830456792 Ry :2P 004: 2P -395.465106270 Ry :3S 004: 3S -95.621064331 Ry :3PP004: 3P* -84.755101387 Ry :3P 004: 3P -78.836620390 Ry :3DD004: 3D* -59.814770961 Ry :3D 004: 3D -58.548613688 Ry :4S 004: 4S -18.327211938 Ry :4PP004: 4P* -14.330423439 Ry :4P 004: 4P -13.072686558 Ry :4DD004: 4D* -6.524346958 Ry :4D 004: 4D -6.306244349 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197976 0.000000 14883.118792 14889.316769 :RTO002: 2 12.228492 0.000000 2355.950107 2368.178599 :RTO003: 3 15.205228 0.000000 304.047028 319.252256 :RTO004: 4 321.399092 0.000000 350518.776350 350840.175442 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7190300 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8675936 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9053191 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188293 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434640 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297315 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668344 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058591 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189223 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006202 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004843 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000801 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000412 :DIS : CHARGE DISTANCE ( 0.0006202 for atom 1 spin 1) 0.0003064 :BIG check (qbig,qrms,qtot) 0.207D-03 0.280D-03 0.306D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73654 DISTAN 0.0002169 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0003152 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 404 :INFO : Reduction 1.0902 Expected 0.0641 Next 0.0516 All 1.0898 :INFO : Bounds 0.471D-01 0.200D+00 0.194D+01 0.471D-01 :DIRM : MEMORY 8/8 RESCALE 3.987 RED 1.090 PRED 0.064 NEXT 0.052 :INFO : DMIXM and Projections 0.471D-01 0.516D-01 :DIRP : |BROYD|= 0.834D-04 |PRATT|= 0.153D-03 ANGLE= 103.7 DEGREES :DIRB : |BROYD|= 0.166D-03 |PRATT|= 0.641D-03 ANGLE= 134.2 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297333 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668316 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058620 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189224 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435174 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551090 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.263 0.000 0.000 49.263 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.627 0.000 0.000 127.627 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.263 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.627 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.263000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.627000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE800:800. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51507E+00 :EFG001: EFG = 1.51545 *10**21 V / m**2 V20 TOT/SRF= 1.31241 -0.07471 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75772 0.00000 0.00000 -0.75772 0.00000 0.00000 0.00000 -0.75772 0.00000 0.00000 -0.75772 0.00000 0.00000 0.00000 1.51545 0.00000 0.00000 1.51545 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46981 *10**21 V / m**2 V20 TOT/SRF= -0.40687 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23491 0.00000 0.00000 0.23491 0.00000 0.00000 0.00000 0.23491 0.00000 0.00000 0.23491 0.00000 0.00000 0.00000 -0.46981 0.00000 0.00000 -0.46981 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66621E+00 :EFG003: EFG = 1.22593 *10**21 V / m**2 V20 TOT/SRF= 1.06168 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61296 0.00000 0.00000 -0.61296 0.00000 0.00000 0.00000 -0.61296 0.00000 0.00000 -0.61296 0.00000 0.00000 0.00000 1.22593 0.00000 0.00000 1.22593 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10419E+00 :EFG004: EFG = 1.12584 *10**21 V / m**2 V20 TOT/SRF= 0.97500 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56292 0.00000 0.00000 -0.56292 0.00000 0.00000 0.00000 -0.56292 0.00000 0.00000 -0.56292 0.00000 0.00000 0.00000 1.12584 0.00000 0.00000 1.12584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.248 0.000 0.000 449.248 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.447 0.000 0.000 919.447 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682965E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682965E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2807088E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2807088E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748276E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748276E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125476E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125476E-02 :DEN : DENSITY INTEGRALS = -15949.681192 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22508 -0.39673 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61759 0.22508 -0.84268 v5,v5c,v5x -1.21120 -0.39673 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35857 1.00375 -0.64518 v5,v5c,v5x 0.35857 1.00375 -0.64518 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186392 -3.3186392 -3.3135336 -3.3135336 -3.3044138 :EIG00006: -3.3032658 -1.6915236 -1.6740841 -0.7679019 -0.6602843 :EIG00011: -0.5032017 -0.5032017 -0.4785065 -0.4681779 -0.4681779 :EIG00016: -0.3798107 -0.2203319 -0.1125609 0.2689509 0.3085989 :EIG00021: 0.3146575 0.3306179 0.3306179 0.3436053 0.3436053 :EIG00026: 0.3572717 0.4008117 0.4064609 0.4064609 0.4521805 :EIG00031: 0.4521805 0.5173808 0.5502675 0.5811584 0.5852602 :EIG00036: 0.5852602 0.6050469 0.7367719 0.7877536 0.8007702 :EIG00041: 0.8007702 0.8124487 0.8750319 0.8801041 0.8892827 :EIG00046: 0.8892827 0.8987966 0.8987966 0.9006150 0.9022656 :EIG00051: 0.9106255 0.9106255 0.9147621 0.9194206 0.9239871 :EIG00056: 0.9239871 0.9550469 0.9734544 1.0000715 1.0323821 :EIG00061: 1.0557420 1.0892263 1.1239450 1.1239450 1.1247949 :EIG00066: 1.1299600 1.1299600 1.2249382 1.2981183 1.2981183 :EIG00071: 1.3102071 1.3895520 1.4508551 1.4508551 1.4802108 :EIG00076: 1.5034255 1.5182917 1.5730691 1.6779537 1.6779537 :EIG00081: 1.7019313 1.7509447 1.7509447 1.9063616 1.9476998 :EIG00086: 1.9476998 1.9626666 1.9910060 1.9910060 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383772 0.448769 2.00000000 :BAN00029: 29 0.400835 0.452685 2.00000000 :BAN00030: 30 0.424945 0.462996 2.00000000 :BAN00031: 31 0.452180 0.478015 2.00000000 :BAN00032: 32 0.464685 0.523300 2.00000000 :BAN00033: 33 0.491702 0.550268 2.00000000 :BAN00034: 34 0.493156 0.585696 1.99851059 :BAN00035: 35 0.521314 0.585696 1.99714059 :BAN00036: 36 0.530628 0.599515 1.77710872 :BAN00037: 37 0.550677 0.708132 0.12133061 :BAN00038: 38 0.552200 0.738345 0.10591059 :BAN00039: 39 0.627774 0.788828 0.00000000 :BAN00040: 40 0.628199 0.800770 0.00000000 :BAN00041: 41 0.791761 0.876835 0.00000000 :BAN00042: 42 0.812449 0.878033 0.00000000 :BAN00043: 43 0.856665 0.884042 0.00000000 Energy to separate low and high energystates: 0.16499 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08392 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65433 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869129 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3765 6.1106 0.0246 2.0965 4.2800 0.0000 1.2482 1.2986 1.0868 2.4770 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4007 0.3172 0.4107 6.0202 0.5063 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.766620 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906245 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6875 0.0984 0.0102 0.5635 1.1240 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3345 0.0014 -1.4308 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4127 1.6697 0.4120 0.0970 0.4999 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.380764 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418831 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3114 0.3253 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.303144 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446268 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3482 0.3604 0.3464 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.113564 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.385172388 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1497409734 = 26.1084303627 sum_i Sigma_oo(i)*n(i)/2= 81.5089302884 *n/2= 81.5001187242 :EORB -0.639493790276 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212472390 Ry :2S 001: 2S -59.140063818 Ry :2PP001: 2P* -50.842009039 Ry :2P 001: 2P -49.924607912 Ry :3S 001: 3S -5.805448004 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.976 0.000 0.000 -399.976 :1S 002: 1S -152.080393626 Ry :2S 002: 2S -11.709589981 Ry :2PP002: 2P* -8.114960937 Ry :2P 002: 2P -8.047645683 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507824746 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.807 0.000 0.000 -791.807 :1S 004: 1S -2844.631964187 Ry :2S 004: 2S -451.616156047 Ry :2PP004: 2P* -425.830457697 Ry :2P 004: 2P -395.465107189 Ry :3S 004: 3S -95.621065607 Ry :3PP004: 3P* -84.755102650 Ry :3P 004: 3P -78.836621662 Ry :3DD004: 3D* -59.814772197 Ry :3D 004: 3D -58.548614928 Ry :4S 004: 4S -18.327213111 Ry :4PP004: 4P* -14.330424595 Ry :4P 004: 4P -13.072687696 Ry :4DD004: 4D* -6.524348039 Ry :4D 004: 4D -6.306245422 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197987 0.000000 14883.118703 14889.316690 :RTO002: 2 12.228483 0.000000 2355.950130 2368.178613 :RTO003: 3 15.205232 0.000000 304.047029 319.252261 :RTO004: 4 321.399126 0.000000 350518.776167 350840.175293 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7190179 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8676025 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9053147 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188312 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434635 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297333 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668316 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058620 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189224 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435174 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006293 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004909 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000773 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000401 :DIS : CHARGE DISTANCE ( 0.0006293 for atom 1 spin 1) 0.0003094 :BIG check (qbig,qrms,qtot) 0.210D-03 0.284D-03 0.309D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73658 DISTAN 0.0002191 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0003188 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 405 :INFO : Reduction 1.0110 Expected 0.0516 Next 0.0313 All 1.0116 :INFO : Bounds 0.466D-01 0.200D+00 0.320D+01 0.466D-01 :DIRM : MEMORY 8/8 RESCALE 3.911 RED 1.011 PRED 0.052 NEXT 0.031 :INFO : DMIXM and Projections 0.466D-01 0.313D-01 :DIRP : |BROYD|= 0.242D-03 |PRATT|= 0.150D-03 ANGLE= 103.9 DEGREES :DIRB : |BROYD|= 0.544D-03 |PRATT|= 0.640D-03 ANGLE= 136.6 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297363 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668237 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058701 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189189 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435191 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551091 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.272 0.000 0.000 49.272 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.640 0.000 0.000 127.640 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.272 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.640 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.272000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.640000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE801:801. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51507E+00 :EFG001: EFG = 1.51493 *10**21 V / m**2 V20 TOT/SRF= 1.31197 -0.07472 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75747 0.00000 0.00000 -0.75747 0.00000 0.00000 0.00000 -0.75747 0.00000 0.00000 -0.75747 0.00000 0.00000 0.00000 1.51493 0.00000 0.00000 1.51493 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46782 *10**21 V / m**2 V20 TOT/SRF= -0.40515 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23391 0.00000 0.00000 0.23391 0.00000 0.00000 0.00000 0.23391 0.00000 0.00000 0.23391 0.00000 0.00000 0.00000 -0.46782 0.00000 0.00000 -0.46782 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66621E+00 :EFG003: EFG = 1.22593 *10**21 V / m**2 V20 TOT/SRF= 1.06168 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61296 0.00000 0.00000 -0.61296 0.00000 0.00000 0.00000 -0.61296 0.00000 0.00000 -0.61296 0.00000 0.00000 0.00000 1.22593 0.00000 0.00000 1.22593 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10419E+00 :EFG004: EFG = 1.12587 *10**21 V / m**2 V20 TOT/SRF= 0.97504 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56294 0.00000 0.00000 -0.56294 0.00000 0.00000 0.00000 -0.56294 0.00000 0.00000 -0.56294 0.00000 0.00000 0.00000 1.12587 0.00000 0.00000 1.12587 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.193 0.000 0.000 449.193 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.685 0.000 0.000 919.685 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682258E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682258E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2807579E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2807579E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748312E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748312E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125471E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125471E-02 :DEN : DENSITY INTEGRALS = -15949.681604 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22508 -0.39673 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61760 0.22508 -0.84268 v5,v5c,v5x -1.21121 -0.39673 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35857 1.00375 -0.64518 v5,v5c,v5x 0.35857 1.00375 -0.64518 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186439 -3.3186439 -3.3135383 -3.3135383 -3.3044104 :EIG00006: -3.3032624 -1.6915233 -1.6740835 -0.7679068 -0.6602919 :EIG00011: -0.5032019 -0.5032019 -0.4785060 -0.4681778 -0.4681778 :EIG00016: -0.3798123 -0.2203311 -0.1125592 0.2689476 0.3085995 :EIG00021: 0.3146521 0.3306133 0.3306133 0.3436059 0.3436059 :EIG00026: 0.3572680 0.4008071 0.4064613 0.4064613 0.4521741 :EIG00031: 0.4521741 0.5173828 0.5502619 0.5811598 0.5852598 :EIG00036: 0.5852598 0.6050416 0.7367710 0.7877557 0.8007714 :EIG00041: 0.8007714 0.8124505 0.8750296 0.8801046 0.8892836 :EIG00046: 0.8892836 0.8987981 0.8987981 0.9006166 0.9022670 :EIG00051: 0.9106270 0.9106270 0.9147629 0.9194214 0.9239879 :EIG00056: 0.9239879 0.9550470 0.9734554 1.0000716 1.0323830 :EIG00061: 1.0557419 1.0892262 1.1239447 1.1239447 1.1247936 :EIG00066: 1.1299597 1.1299597 1.2249373 1.2981181 1.2981181 :EIG00071: 1.3102065 1.3895526 1.4508550 1.4508550 1.4802115 :EIG00076: 1.5034276 1.5182913 1.5730686 1.6779533 1.6779533 :EIG00081: 1.7019314 1.7509433 1.7509433 1.9063622 1.9476996 :EIG00086: 1.9476996 1.9626659 1.9910068 1.9910068 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383768 0.448767 2.00000000 :BAN00029: 29 0.400831 0.452680 2.00000000 :BAN00030: 30 0.424940 0.462995 2.00000000 :BAN00031: 31 0.452174 0.478012 2.00000000 :BAN00032: 32 0.464685 0.523302 2.00000000 :BAN00033: 33 0.491701 0.550262 2.00000000 :BAN00034: 34 0.493154 0.585696 1.99851211 :BAN00035: 35 0.521311 0.585696 1.99714387 :BAN00036: 36 0.530627 0.599515 1.77708742 :BAN00037: 37 0.550675 0.708132 0.12133817 :BAN00038: 38 0.552198 0.738344 0.10591844 :BAN00039: 39 0.627771 0.788829 0.00000000 :BAN00040: 40 0.628196 0.800771 0.00000000 :BAN00041: 41 0.791762 0.876836 0.00000000 :BAN00042: 42 0.812451 0.878034 0.00000000 :BAN00043: 43 0.856667 0.884043 0.00000000 Energy to separate low and high energystates: 0.16499 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08392 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65433 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869147 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3765 6.1106 0.0246 2.0965 4.2800 0.0000 1.2482 1.2986 1.0868 2.4770 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4007 0.3172 0.4107 6.0202 0.5063 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.768778 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906233 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6874 0.0984 0.0102 0.5635 1.1240 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3345 0.0014 -1.4308 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4127 1.6696 0.4120 0.0970 0.4999 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.380820 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418852 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.303107 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446259 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3482 0.3604 0.3464 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.113791 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.385300145 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1497409734 = 26.1084303627 sum_i Sigma_oo(i)*n(i)/2= 81.5089302884 *n/2= 81.5001187242 :EORB -0.639493790276 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212467461 Ry :2S 001: 2S -59.140061925 Ry :2PP001: 2P* -50.842006760 Ry :2P 001: 2P -49.924605668 Ry :3S 001: 3S -5.805449962 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.911 0.000 0.000 -399.911 :1S 002: 1S -152.080384832 Ry :2S 002: 2S -11.709583916 Ry :2PP002: 2P* -8.114954648 Ry :2P 002: 2P -8.047639405 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507840619 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.016 0.000 0.000 -792.016 :1S 004: 1S -2844.631955425 Ry :2S 004: 2S -451.616148495 Ry :2PP004: 2P* -425.830449859 Ry :2P 004: 2P -395.465099451 Ry :3S 004: 3S -95.621060623 Ry :3PP004: 3P* -84.755097541 Ry :3P 004: 3P -78.836616681 Ry :3DD004: 3D* -59.814766865 Ry :3D 004: 3D -58.548609643 Ry :4S 004: 4S -18.327210677 Ry :4PP004: 4P* -14.330422247 Ry :4P 004: 4P -13.072685480 Ry :4DD004: 4D* -6.524346036 Ry :4D 004: 4D -6.306243458 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198004 0.000000 14883.118474 14889.316478 :RTO002: 2 12.228455 0.000000 2355.950200 2368.178655 :RTO003: 3 15.205266 0.000000 304.047036 319.252302 :RTO004: 4 321.398982 0.000000 350518.775220 350840.174202 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7189818 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8676208 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9053027 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188519 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434546 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297363 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668237 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058701 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189189 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435191 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006470 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005095 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000526 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000467 :DIS : CHARGE DISTANCE ( 0.0006470 for atom 1 spin 1) 0.0003139 :BIG check (qbig,qrms,qtot) 0.216D-03 0.292D-03 0.314D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73673 DISTAN 0.0002254 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0003305 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 406 :INFO : Reduction 1.0328 Expected 0.0313 Next 0.0295 All 1.0363 :INFO : Bounds 0.449D-01 0.200D+00 0.339D+01 0.449D-01 :DIRM : MEMORY 8/8 RESCALE 3.840 RED 1.033 PRED 0.031 NEXT 0.029 :INFO : DMIXM and Projections 0.449D-01 0.295D-01 :DIRP : |BROYD|= 0.278D-04 |PRATT|= 0.146D-03 ANGLE= 136.5 DEGREES :DIRB : |BROYD|= 0.107D-03 |PRATT|= 0.639D-03 ANGLE= 156.5 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297323 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668225 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058723 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189192 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435198 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551092 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.282 0.000 0.000 49.282 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.669 0.000 0.000 127.669 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.282 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.669 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.282000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.669000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE802:802. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51507E+00 :EFG001: EFG = 1.51435 *10**21 V / m**2 V20 TOT/SRF= 1.31147 -0.07473 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75718 0.00000 0.00000 -0.75718 0.00000 0.00000 0.00000 -0.75718 0.00000 0.00000 -0.75718 0.00000 0.00000 0.00000 1.51435 0.00000 0.00000 1.51435 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46766 *10**21 V / m**2 V20 TOT/SRF= -0.40501 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23383 0.00000 0.00000 0.23383 0.00000 0.00000 0.00000 0.23383 0.00000 0.00000 0.23383 0.00000 0.00000 0.00000 -0.46766 0.00000 0.00000 -0.46766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66621E+00 :EFG003: EFG = 1.22592 *10**21 V / m**2 V20 TOT/SRF= 1.06168 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61296 0.00000 0.00000 -0.61296 0.00000 0.00000 0.00000 -0.61296 0.00000 0.00000 -0.61296 0.00000 0.00000 0.00000 1.22592 0.00000 0.00000 1.22592 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10419E+00 :EFG004: EFG = 1.12600 *10**21 V / m**2 V20 TOT/SRF= 0.97515 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56300 0.00000 0.00000 -0.56300 0.00000 0.00000 0.00000 -0.56300 0.00000 0.00000 -0.56300 0.00000 0.00000 0.00000 1.12600 0.00000 0.00000 1.12600 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.195 0.000 0.000 449.195 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.645 0.000 0.000 919.645 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682226E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682226E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2807555E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2807555E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748313E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748313E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125468E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125468E-02 :DEN : DENSITY INTEGRALS = -15949.681796 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22508 -0.39673 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61760 0.22508 -0.84268 v5,v5c,v5x -1.21121 -0.39673 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35857 1.00375 -0.64518 v5,v5c,v5x 0.35857 1.00375 -0.64518 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186457 -3.3186457 -3.3135401 -3.3135401 -3.3044096 :EIG00006: -3.3032616 -1.6915224 -1.6740827 -0.7679059 -0.6602908 :EIG00011: -0.5032011 -0.5032011 -0.4785053 -0.4681769 -0.4681769 :EIG00016: -0.3798116 -0.2203316 -0.1125596 0.2689475 0.3085993 :EIG00021: 0.3146530 0.3306141 0.3306141 0.3436055 0.3436055 :EIG00026: 0.3572677 0.4008051 0.4064609 0.4064609 0.4521750 :EIG00031: 0.4521750 0.5173829 0.5502598 0.5811600 0.5852592 :EIG00036: 0.5852592 0.6050395 0.7367711 0.7877561 0.8007713 :EIG00041: 0.8007713 0.8124512 0.8750283 0.8801059 0.8892848 :EIG00046: 0.8892848 0.8987991 0.8987991 0.9006177 0.9022680 :EIG00051: 0.9106281 0.9106281 0.9147630 0.9194225 0.9239892 :EIG00056: 0.9239892 0.9550476 0.9734563 1.0000723 1.0323838 :EIG00061: 1.0557426 1.0892264 1.1239447 1.1239447 1.1247940 :EIG00066: 1.1299601 1.1299601 1.2249376 1.2981185 1.2981185 :EIG00071: 1.3102070 1.3895526 1.4508550 1.4508550 1.4802109 :EIG00076: 1.5034273 1.5182911 1.5730689 1.6779531 1.6779531 :EIG00081: 1.7019309 1.7509437 1.7509437 1.9063622 1.9476998 :EIG00086: 1.9476998 1.9626659 1.9910067 1.9910067 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383768 0.448767 2.00000000 :BAN00029: 29 0.400829 0.452680 2.00000000 :BAN00030: 30 0.424941 0.462995 2.00000000 :BAN00031: 31 0.452175 0.478011 2.00000000 :BAN00032: 32 0.464684 0.523302 2.00000000 :BAN00033: 33 0.491701 0.550260 2.00000000 :BAN00034: 34 0.493153 0.585695 1.99851286 :BAN00035: 35 0.521310 0.585695 1.99714560 :BAN00036: 36 0.530627 0.599515 1.77707884 :BAN00037: 37 0.550674 0.708132 0.12134131 :BAN00038: 38 0.552197 0.738344 0.10592139 :BAN00039: 39 0.627770 0.788829 0.00000000 :BAN00040: 40 0.628195 0.800771 0.00000000 :BAN00041: 41 0.791762 0.876837 0.00000000 :BAN00042: 42 0.812451 0.878035 0.00000000 :BAN00043: 43 0.856668 0.884044 0.00000000 Energy to separate low and high energystates: 0.16499 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08392 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65433 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869152 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3765 6.1106 0.0246 2.0965 4.2800 0.0000 1.2482 1.2986 1.0868 2.4770 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4007 0.3172 0.4107 6.0202 0.5063 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.769453 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906231 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6874 0.0984 0.0102 0.5635 1.1240 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3345 0.0014 -1.4308 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4127 1.6696 0.4120 0.0970 0.4999 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.380794 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418851 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.303116 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446258 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3482 0.3604 0.3464 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.113826 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.385302509 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1497409734 = 26.1084303627 sum_i Sigma_oo(i)*n(i)/2= 81.5089302884 *n/2= 81.5001187242 :EORB -0.639493790276 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212467872 Ry :2S 001: 2S -59.140062261 Ry :2PP001: 2P* -50.842007097 Ry :2P 001: 2P -49.924606005 Ry :3S 001: 3S -5.805450864 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.909 0.000 0.000 -399.909 :1S 002: 1S -152.080383558 Ry :2S 002: 2S -11.709583040 Ry :2PP002: 2P* -8.114953738 Ry :2P 002: 2P -8.047638497 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507839482 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.982 0.000 0.000 -791.982 :1S 004: 1S -2844.631952881 Ry :2S 004: 2S -451.616146094 Ry :2PP004: 2P* -425.830447427 Ry :2P 004: 2P -395.465097030 Ry :3S 004: 3S -95.621058527 Ry :3PP004: 3P* -84.755095429 Ry :3P 004: 3P -78.836614586 Ry :3DD004: 3D* -59.814764726 Ry :3D 004: 3D -58.548607509 Ry :4S 004: 4S -18.327209066 Ry :4PP004: 4P* -14.330420659 Ry :4P 004: 4P -13.072683923 Ry :4DD004: 4D* -6.524344541 Ry :4D 004: 4D -6.306241973 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198008 0.000000 14883.118456 14889.316464 :RTO002: 2 12.228449 0.000000 2355.950202 2368.178651 :RTO003: 3 15.205265 0.000000 304.047036 319.252301 :RTO004: 4 321.398951 0.000000 350518.775113 350840.174064 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7189801 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8676260 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9053005 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188508 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434535 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297323 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668225 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058723 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189192 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435198 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006517 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005134 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000536 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000477 :DIS : CHARGE DISTANCE ( 0.0006517 for atom 1 spin 1) 0.0003166 :BIG check (qbig,qrms,qtot) 0.217D-03 0.294D-03 0.317D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73674 DISTAN 0.0002274 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0003336 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 407 :INFO : Reduction 1.0089 Expected 0.0295 Next 0.0290 All 1.0091 :INFO : Bounds 0.445D-01 0.200D+00 0.345D+01 0.445D-01 :DIRM : MEMORY 8/8 RESCALE 3.774 RED 1.009 PRED 0.029 NEXT 0.029 :INFO : DMIXM and Projections 0.445D-01 0.290D-01 :DIRP : |BROYD|= 0.175D-04 |PRATT|= 0.143D-03 ANGLE= 142.3 DEGREES :DIRB : |BROYD|= 0.716D-04 |PRATT|= 0.639D-03 ANGLE= 157.2 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297296 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668217 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058739 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189194 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435202 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551093 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.286 0.000 0.000 49.286 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.663 0.000 0.000 127.663 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.286 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.663 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.286000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.663000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE803:803. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51507E+00 :EFG001: EFG = 1.51394 *10**21 V / m**2 V20 TOT/SRF= 1.31111 -0.07473 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75697 0.00000 0.00000 -0.75697 0.00000 0.00000 0.00000 -0.75697 0.00000 0.00000 -0.75697 0.00000 0.00000 0.00000 1.51394 0.00000 0.00000 1.51394 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46756 *10**21 V / m**2 V20 TOT/SRF= -0.40492 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23378 0.00000 0.00000 0.23378 0.00000 0.00000 0.00000 0.23378 0.00000 0.00000 0.23378 0.00000 0.00000 0.00000 -0.46756 0.00000 0.00000 -0.46756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66621E+00 :EFG003: EFG = 1.22593 *10**21 V / m**2 V20 TOT/SRF= 1.06168 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61296 0.00000 0.00000 -0.61296 0.00000 0.00000 0.00000 -0.61296 0.00000 0.00000 -0.61296 0.00000 0.00000 0.00000 1.22593 0.00000 0.00000 1.22593 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10419E+00 :EFG004: EFG = 1.12610 *10**21 V / m**2 V20 TOT/SRF= 0.97523 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56305 0.00000 0.00000 -0.56305 0.00000 0.00000 0.00000 -0.56305 0.00000 0.00000 -0.56305 0.00000 0.00000 0.00000 1.12610 0.00000 0.00000 1.12610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.199 0.000 0.000 449.199 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.619 0.000 0.000 919.619 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682214E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682214E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2807533E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2807533E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748314E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748314E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125466E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125466E-02 :DEN : DENSITY INTEGRALS = -15949.681914 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22508 -0.39673 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61760 0.22508 -0.84268 v5,v5c,v5x -1.21121 -0.39673 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35857 1.00375 -0.64518 v5,v5c,v5x 0.35857 1.00375 -0.64518 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186469 -3.3186469 -3.3135413 -3.3135413 -3.3044091 :EIG00006: -3.3032611 -1.6915218 -1.6740821 -0.7679052 -0.6602901 :EIG00011: -0.5032005 -0.5032005 -0.4785048 -0.4681764 -0.4681764 :EIG00016: -0.3798111 -0.2203320 -0.1125598 0.2689475 0.3085991 :EIG00021: 0.3146537 0.3306147 0.3306147 0.3436052 0.3436052 :EIG00026: 0.3572675 0.4008037 0.4064605 0.4064605 0.4521757 :EIG00031: 0.4521757 0.5173830 0.5502583 0.5811601 0.5852588 :EIG00036: 0.5852588 0.6050381 0.7367712 0.7877564 0.8007712 :EIG00041: 0.8007712 0.8124517 0.8750274 0.8801067 0.8892856 :EIG00046: 0.8892856 0.8987998 0.8987998 0.9006184 0.9022686 :EIG00051: 0.9106288 0.9106288 0.9147630 0.9194233 0.9239900 :EIG00056: 0.9239900 0.9550481 0.9734569 1.0000728 1.0323843 :EIG00061: 1.0557431 1.0892264 1.1239447 1.1239447 1.1247943 :EIG00066: 1.1299603 1.1299603 1.2249379 1.2981187 1.2981187 :EIG00071: 1.3102073 1.3895526 1.4508550 1.4508550 1.4802104 :EIG00076: 1.5034271 1.5182910 1.5730692 1.6779529 1.6779529 :EIG00081: 1.7019306 1.7509441 1.7509441 1.9063622 1.9476999 :EIG00086: 1.9476999 1.9626658 1.9910067 1.9910067 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383769 0.448767 2.00000000 :BAN00029: 29 0.400827 0.452681 2.00000000 :BAN00030: 30 0.424942 0.462994 2.00000000 :BAN00031: 31 0.452176 0.478010 2.00000000 :BAN00032: 32 0.464684 0.523302 2.00000000 :BAN00033: 33 0.491700 0.550258 2.00000000 :BAN00034: 34 0.493152 0.585695 1.99851341 :BAN00035: 35 0.521310 0.585695 1.99714687 :BAN00036: 36 0.530626 0.599516 1.77707276 :BAN00037: 37 0.550673 0.708131 0.12134351 :BAN00038: 38 0.552196 0.738344 0.10592345 :BAN00039: 39 0.627769 0.788829 0.00000000 :BAN00040: 40 0.628194 0.800771 0.00000000 :BAN00041: 41 0.791762 0.876838 0.00000000 :BAN00042: 42 0.812452 0.878036 0.00000000 :BAN00043: 43 0.856668 0.884045 0.00000000 Energy to separate low and high energystates: 0.16499 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08392 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65433 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869156 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3765 6.1106 0.0246 2.0965 4.2800 0.0000 1.2482 1.2986 1.0868 2.4770 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4007 0.3172 0.4107 6.0202 0.5063 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.769909 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906230 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6874 0.0984 0.0102 0.5635 1.1240 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3345 0.0014 -1.4308 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4127 1.6696 0.4120 0.0970 0.4999 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.380774 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418850 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.303122 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446257 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3482 0.3604 0.3464 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.113854 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.385303685 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1497409734 = 26.1084303627 sum_i Sigma_oo(i)*n(i)/2= 81.5089302884 *n/2= 81.5001187242 :EORB -0.639493790276 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212468154 Ry :2S 001: 2S -59.140062454 Ry :2PP001: 2P* -50.842007294 Ry :2P 001: 2P -49.924606202 Ry :3S 001: 3S -5.805451474 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.909 0.000 0.000 -399.909 :1S 002: 1S -152.080382667 Ry :2S 002: 2S -11.709582420 Ry :2PP002: 2P* -8.114953095 Ry :2P 002: 2P -8.047637856 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507838520 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.959 0.000 0.000 -791.959 :1S 004: 1S -2844.631951416 Ry :2S 004: 2S -451.616144699 Ry :2PP004: 2P* -425.830446016 Ry :2P 004: 2P -395.465095625 Ry :3S 004: 3S -95.621057284 Ry :3PP004: 3P* -84.755094178 Ry :3P 004: 3P -78.836613345 Ry :3DD004: 3D* -59.814763461 Ry :3D 004: 3D -58.548606248 Ry :4S 004: 4S -18.327208079 Ry :4PP004: 4P* -14.330419684 Ry :4P 004: 4P -13.072682965 Ry :4DD004: 4D* -6.524343617 Ry :4D 004: 4D -6.306241055 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198012 0.000000 14883.118445 14889.316456 :RTO002: 2 12.228445 0.000000 2355.950202 2368.178647 :RTO003: 3 15.205264 0.000000 304.047036 319.252300 :RTO004: 4 321.398935 0.000000 350518.775060 350840.173994 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7189790 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8676296 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9052989 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188499 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434529 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297296 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668217 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058739 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189194 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435202 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006551 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005162 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000545 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000483 :DIS : CHARGE DISTANCE ( 0.0006551 for atom 1 spin 1) 0.0003185 :BIG check (qbig,qrms,qtot) 0.218D-03 0.296D-03 0.319D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73675 DISTAN 0.0002288 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0003356 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 408 :INFO : Reduction 1.0061 Expected 0.0290 Next 0.0262 All 1.0061 :INFO : Bounds 0.443D-01 0.200D+00 0.381D+01 0.443D-01 :DIRM : MEMORY 8/8 RESCALE 3.711 RED 1.006 PRED 0.029 NEXT 0.026 :INFO : DMIXM and Projections 0.443D-01 0.262D-01 :DIRP : |BROYD|= 0.762D-04 |PRATT|= 0.141D-03 ANGLE= 26.0 DEGREES :DIRB : |BROYD|= 0.341D-03 |PRATT|= 0.638D-03 ANGLE= 23.0 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297405 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668260 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058653 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189193 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435192 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551093 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.290 0.000 0.000 49.290 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.660 0.000 0.000 127.660 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.290 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.660 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.290000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.660000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE804:804. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51507E+00 :EFG001: EFG = 1.51596 *10**21 V / m**2 V20 TOT/SRF= 1.31286 -0.07471 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75798 0.00000 0.00000 -0.75798 0.00000 0.00000 0.00000 -0.75798 0.00000 0.00000 -0.75798 0.00000 0.00000 0.00000 1.51596 0.00000 0.00000 1.51596 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.46798 *10**21 V / m**2 V20 TOT/SRF= -0.40529 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23399 0.00000 0.00000 0.23399 0.00000 0.00000 0.00000 0.23399 0.00000 0.00000 0.23399 0.00000 0.00000 0.00000 -0.46798 0.00000 0.00000 -0.46798 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66621E+00 :EFG003: EFG = 1.22587 *10**21 V / m**2 V20 TOT/SRF= 1.06164 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61294 0.00000 0.00000 -0.61294 0.00000 0.00000 0.00000 -0.61294 0.00000 0.00000 -0.61294 0.00000 0.00000 0.00000 1.22587 0.00000 0.00000 1.22587 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10419E+00 :EFG004: EFG = 1.12549 *10**21 V / m**2 V20 TOT/SRF= 0.97471 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56275 0.00000 0.00000 -0.56275 0.00000 0.00000 0.00000 -0.56275 0.00000 0.00000 -0.56275 0.00000 0.00000 0.00000 1.12549 0.00000 0.00000 1.12549 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.159 0.000 0.000 449.159 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.666 0.000 0.000 919.666 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682162E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682162E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2807688E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2807688E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748311E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748311E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125470E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125470E-02 :DEN : DENSITY INTEGRALS = -15949.681580 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22508 -0.39672 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61760 0.22508 -0.84268 v5,v5c,v5x -1.21120 -0.39672 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35857 1.00376 -0.64518 v5,v5c,v5x 0.35857 1.00376 -0.64518 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186412 -3.3186412 -3.3135357 -3.3135357 -3.3044116 :EIG00006: -3.3032636 -1.6915240 -1.6740842 -0.7679073 -0.6602924 :EIG00011: -0.5032027 -0.5032027 -0.4785065 -0.4681786 -0.4681786 :EIG00016: -0.3798126 -0.2203302 -0.1125591 0.2689479 0.3085994 :EIG00021: 0.3146515 0.3306129 0.3306129 0.3436065 0.3436065 :EIG00026: 0.3572689 0.4008103 0.4064620 0.4064620 0.4521737 :EIG00031: 0.4521737 0.5173825 0.5502653 0.5811591 0.5852608 :EIG00036: 0.5852608 0.6050447 0.7367707 0.7877550 0.8007711 :EIG00041: 0.8007711 0.8124497 0.8750316 0.8801041 0.8892830 :EIG00046: 0.8892830 0.8987976 0.8987976 0.9006159 0.9022665 :EIG00051: 0.9106265 0.9106265 0.9147631 0.9194208 0.9239874 :EIG00056: 0.9239874 0.9550460 0.9734552 1.0000709 1.0323825 :EIG00061: 1.0557410 1.0892264 1.1239448 1.1239448 1.1247927 :EIG00066: 1.1299598 1.1299598 1.2249370 1.2981177 1.2981177 :EIG00071: 1.3102060 1.3895528 1.4508551 1.4508551 1.4802122 :EIG00076: 1.5034278 1.5182911 1.5730680 1.6779538 1.6779538 :EIG00081: 1.7019324 1.7509429 1.7509429 1.9063620 1.9476991 :EIG00086: 1.9476991 1.9626660 1.9910070 1.9910070 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383768 0.448769 2.00000000 :BAN00029: 29 0.400834 0.452680 2.00000000 :BAN00030: 30 0.424940 0.462996 2.00000000 :BAN00031: 31 0.452174 0.478014 2.00000000 :BAN00032: 32 0.464686 0.523302 2.00000000 :BAN00033: 33 0.491701 0.550265 2.00000000 :BAN00034: 34 0.493155 0.585697 1.99851036 :BAN00035: 35 0.521313 0.585697 1.99713980 :BAN00036: 36 0.530628 0.599515 1.77710358 :BAN00037: 37 0.550677 0.708132 0.12133275 :BAN00038: 38 0.552200 0.738343 0.10591351 :BAN00039: 39 0.627773 0.788829 0.00000000 :BAN00040: 40 0.628198 0.800771 0.00000000 :BAN00041: 41 0.791762 0.876835 0.00000000 :BAN00042: 42 0.812450 0.878034 0.00000000 :BAN00043: 43 0.856666 0.884043 0.00000000 Energy to separate low and high energystates: 0.16499 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08392 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65433 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869136 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3765 6.1106 0.0246 2.0965 4.2800 0.0000 1.2482 1.2986 1.0868 2.4770 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4007 0.3172 0.4107 6.0202 0.5063 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.767811 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906239 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6875 0.0984 0.0102 0.5635 1.1240 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3345 0.0014 -1.4308 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4127 1.6696 0.4120 0.0970 0.4999 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.380895 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418852 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.303109 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446260 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3482 0.3604 0.3464 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.113664 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.385276226 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1497409734 = 26.1084303627 sum_i Sigma_oo(i)*n(i)/2= 81.5089302884 *n/2= 81.5001187242 :EORB -0.639493790276 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212467401 Ry :2S 001: 2S -59.140062198 Ry :2PP001: 2P* -50.842007022 Ry :2P 001: 2P -49.924605930 Ry :3S 001: 3S -5.805448733 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.890 0.000 0.000 -399.890 :1S 002: 1S -152.080388186 Ry :2S 002: 2S -11.709586550 Ry :2PP002: 2P* -8.114957343 Ry :2P 002: 2P -8.047642097 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507841032 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.002 0.000 0.000 -792.002 :1S 004: 1S -2844.631954639 Ry :2S 004: 2S -451.616147912 Ry :2PP004: 2P* -425.830449234 Ry :2P 004: 2P -395.465098841 Ry :3S 004: 3S -95.621060418 Ry :3PP004: 3P* -84.755097317 Ry :3P 004: 3P -78.836616476 Ry :3DD004: 3D* -59.814766609 Ry :3D 004: 3D -58.548609393 Ry :4S 004: 4S -18.327210925 Ry :4PP004: 4P* -14.330422510 Ry :4P 004: 4P -13.072685766 Ry :4DD004: 4D* -6.524346363 Ry :4D 004: 4D -6.306243793 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197991 0.000000 14883.118500 14889.316492 :RTO002: 2 12.228469 0.000000 2355.950211 2368.178680 :RTO003: 3 15.205266 0.000000 304.047036 319.252301 :RTO004: 4 321.398981 0.000000 350518.775063 350840.174044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7189899 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8676102 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9053086 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188517 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434555 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297405 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668260 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058653 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189193 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435192 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006361 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004999 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000530 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000459 :DIS : CHARGE DISTANCE ( 0.0006361 for atom 1 spin 1) 0.0003087 :BIG check (qbig,qrms,qtot) 0.212D-03 0.287D-03 0.309D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73674 DISTAN 0.0002216 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0003257 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 409 :INFO : Reduction 0.9694 Expected 0.0262 Next 0.0160 All 0.9703 :INFO : Bounds 0.456D-01 0.200D+00 0.627D+01 0.456D-01 :DIRM : MEMORY 8/8 RESCALE 3.652 RED 0.969 PRED 0.026 NEXT 0.016 :INFO : DMIXM and Projections 0.456D-01 0.160D-01 :DIRP : |BROYD|= 0.395D-03 |PRATT|= 0.139D-03 ANGLE= 22.6 DEGREES :DIRB : |BROYD|= 0.183D-02 |PRATT|= 0.638D-03 ANGLE= 23.8 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297913 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668499 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058174 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189211 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435159 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551091 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.269 0.000 0.000 49.269 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.664 0.000 0.000 127.664 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.269 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.664 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.269000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.664000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE805:805. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51511E+00 :EFG001: EFG = 1.52678 *10**21 V / m**2 V20 TOT/SRF= 1.32223 -0.07463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76339 0.00000 0.00000 -0.76339 0.00000 0.00000 0.00000 -0.76339 0.00000 0.00000 -0.76339 0.00000 0.00000 0.00000 1.52678 0.00000 0.00000 1.52678 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.47008 *10**21 V / m**2 V20 TOT/SRF= -0.40710 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23504 0.00000 0.00000 0.23504 0.00000 0.00000 0.00000 0.23504 0.00000 0.00000 0.23504 0.00000 0.00000 0.00000 -0.47008 0.00000 0.00000 -0.47008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22549 *10**21 V / m**2 V20 TOT/SRF= 1.06131 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61275 0.00000 0.00000 -0.61275 0.00000 0.00000 0.00000 -0.61275 0.00000 0.00000 -0.61275 0.00000 0.00000 0.00000 1.22549 0.00000 0.00000 1.22549 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.12199 *10**21 V / m**2 V20 TOT/SRF= 0.97167 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56099 0.00000 0.00000 -0.56099 0.00000 0.00000 0.00000 -0.56099 0.00000 0.00000 -0.56099 0.00000 0.00000 0.00000 1.12199 0.00000 0.00000 1.12199 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.903 0.000 0.000 448.903 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.680 0.000 0.000 919.680 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681612E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681612E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808633E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2808633E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748298E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748298E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125475E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125475E-02 :DEN : DENSITY INTEGRALS = -15949.680413 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39667 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21116 -0.39667 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35858 1.00376 -0.64519 v5,v5c,v5x 0.35858 1.00376 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186125 -3.3186125 -3.3135070 -3.3135070 -3.3044259 :EIG00006: -3.3032780 -1.6915333 -1.6740936 -0.7679151 -0.6603000 :EIG00011: -0.5032125 -0.5032125 -0.4785139 -0.4681885 -0.4681885 :EIG00016: -0.3798184 -0.2203216 -0.1125570 0.2689511 0.3085994 :EIG00021: 0.3146430 0.3306063 0.3306063 0.3436123 0.3436123 :EIG00026: 0.3572770 0.4008445 0.4064693 0.4064693 0.4521667 :EIG00031: 0.4521667 0.5173787 0.5503016 0.5811528 0.5852703 :EIG00036: 0.5852703 0.6050785 0.7367678 0.7877474 0.8007690 :EIG00041: 0.8007690 0.8124403 0.8750532 0.8800942 0.8892728 :EIG00046: 0.8892728 0.8987886 0.8987886 0.9006056 0.9022575 :EIG00051: 0.9106176 0.9106176 0.9147640 0.9194111 0.9239773 :EIG00056: 0.9239773 0.9550360 0.9734494 1.0000623 1.0323748 :EIG00061: 1.0557311 1.0892271 1.1239456 1.1239456 1.1247841 :EIG00066: 1.1299587 1.1299587 1.2249329 1.2981132 1.2981132 :EIG00071: 1.3102001 1.3895538 1.4508557 1.4508557 1.4802206 :EIG00076: 1.5034304 1.5182906 1.5730618 1.6779588 1.6779588 :EIG00081: 1.7019424 1.7509375 1.7509375 1.9063600 1.9476947 :EIG00086: 1.9476947 1.9626672 1.9910085 1.9910085 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383766 0.448780 2.00000000 :BAN00029: 29 0.400868 0.452679 2.00000000 :BAN00030: 30 0.424936 0.463004 2.00000000 :BAN00031: 31 0.452167 0.478037 2.00000000 :BAN00032: 32 0.464694 0.523298 2.00000000 :BAN00033: 33 0.491704 0.550302 2.00000000 :BAN00034: 34 0.493171 0.585706 1.99849346 :BAN00035: 35 0.521331 0.585706 1.99710054 :BAN00036: 36 0.530633 0.599508 1.77727041 :BAN00037: 37 0.550695 0.708134 0.12127518 :BAN00038: 38 0.552215 0.738343 0.10586040 :BAN00039: 39 0.627793 0.788825 0.00000000 :BAN00040: 40 0.628218 0.800769 0.00000000 :BAN00041: 41 0.791759 0.876825 0.00000000 :BAN00042: 42 0.812440 0.878025 0.00000000 :BAN00043: 43 0.856658 0.884033 0.00000000 Energy to separate low and high energystates: 0.16501 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08392 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65433 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869032 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3765 6.1105 0.0246 2.0965 4.2800 0.0000 1.2483 1.2985 1.0867 2.4770 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4007 0.3172 0.4107 6.0201 0.5063 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.756871 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906295 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6875 0.0984 0.0102 0.5635 1.1240 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4308 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4127 1.6697 0.4120 0.0970 0.5000 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.381585 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418853 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.303083 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446272 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3482 0.3604 0.3463 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.112529 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.385082352 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1497409734 = 26.1084303627 sum_i Sigma_oo(i)*n(i)/2= 81.5089302884 *n/2= 81.5001187242 :EORB -0.639493790276 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212466717 Ry :2S 001: 2S -59.140063930 Ry :2PP001: 2P* -50.842008736 Ry :2P 001: 2P -49.924607639 Ry :3S 001: 3S -5.805435547 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.750 0.000 0.000 -399.750 :1S 002: 1S -152.080420864 Ry :2S 002: 2S -11.709611627 Ry :2PP002: 2P* -8.114983066 Ry :2P 002: 2P -8.047667781 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507847702 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.039 0.000 0.000 -792.039 :1S 004: 1S -2844.631961500 Ry :2S 004: 2S -451.616155522 Ry :2PP004: 2P* -425.830456696 Ry :2P 004: 2P -395.465106357 Ry :3S 004: 3S -95.621069198 Ry :3PP004: 3P* -84.755106040 Ry :3P 004: 3P -78.836625256 Ry :3DD004: 3D* -59.814775238 Ry :3D 004: 3D -58.548618043 Ry :4S 004: 4S -18.327220576 Ry :4PP004: 4P* -14.330432160 Ry :4P 004: 4P -13.072695429 Ry :4DD004: 4D* -6.524356022 Ry :4D 004: 4D -6.306253454 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197874 0.000000 14883.118810 14889.316685 :RTO002: 2 12.228612 0.000000 2355.950279 2368.178891 :RTO003: 3 15.205262 0.000000 304.047034 319.252296 :RTO004: 4 321.399136 0.000000 350518.774454 350840.173590 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7190595 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8675060 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9053641 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188533 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434678 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297913 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668499 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058174 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189211 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435159 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005308 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004068 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000535 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000344 :DIS : CHARGE DISTANCE ( 0.0005308 for atom 1 spin 1) 0.0002564 :BIG check (qbig,qrms,qtot) 0.177D-03 0.237D-03 0.256D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73677 DISTAN 0.0001820 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002726 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 410 :INFO : Reduction 0.8293 Expected 0.0160 Next 0.1311 All 0.8363 :INFO : Bounds 0.545D-01 0.200D+00 0.763D+00 0.545D-01 :DIRM : MEMORY 8/8 RESCALE 4.044 RED 0.829 PRED 0.016 NEXT 0.131 :INFO : DMIXM and Projections 0.545D-01 0.131D+00 :DIRP : |BROYD|= 0.224D-02 |PRATT|= 0.151D-03 ANGLE= 27.2 DEGREES :DIRB : |BROYD|= 0.920D-02 |PRATT|= 0.641D-03 ANGLE= 23.6 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7300357 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669724 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055863 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189216 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435018 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551076 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.153 0.000 0.000 49.153 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.641 0.000 0.000 127.641 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.153 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.641 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.153000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.641000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE806:806. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51527E+00 :EFG001: EFG = 1.57857 *10**21 V / m**2 V20 TOT/SRF= 1.36708 -0.07420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78928 0.00000 0.00000 -0.78928 0.00000 0.00000 0.00000 -0.78928 0.00000 0.00000 -0.78928 0.00000 0.00000 0.00000 1.57857 0.00000 0.00000 1.57857 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.48254 *10**21 V / m**2 V20 TOT/SRF= -0.41790 -0.05021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24127 0.00000 0.00000 0.24127 0.00000 0.00000 0.00000 0.24127 0.00000 0.00000 0.24127 0.00000 0.00000 0.00000 -0.48254 0.00000 0.00000 -0.48254 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66615E+00 :EFG003: EFG = 1.22388 *10**21 V / m**2 V20 TOT/SRF= 1.05991 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61194 0.00000 0.00000 -0.61194 0.00000 0.00000 0.00000 -0.61194 0.00000 0.00000 -0.61194 0.00000 0.00000 0.00000 1.22388 0.00000 0.00000 1.22388 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10413E+00 :EFG004: EFG = 1.10607 *10**21 V / m**2 V20 TOT/SRF= 0.95789 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55304 0.00000 0.00000 -0.55304 0.00000 0.00000 0.00000 -0.55304 0.00000 0.00000 -0.55304 0.00000 0.00000 0.00000 1.10607 0.00000 0.00000 1.10607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.784 0.000 0.000 447.784 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.804 0.000 0.000 919.804 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680210E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680210E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812385E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812385E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748174E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748174E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125492E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125492E-02 :DEN : DENSITY INTEGRALS = -15949.674148 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22503 -0.39645 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61765 0.22503 -0.84268 v5,v5c,v5x -1.21092 -0.39645 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64520 v5,v5c,v5x 0.35859 1.00379 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184673 -3.3184673 -3.3133620 -3.3133620 -3.3044953 :EIG00006: -3.3033476 -1.6915801 -1.6741403 -0.7679589 -0.6603454 :EIG00011: -0.5032615 -0.5032615 -0.4785514 -0.4682378 -0.4682378 :EIG00016: -0.3798491 -0.2202774 -0.1125435 0.2689661 0.3086030 :EIG00021: 0.3145955 0.3305686 0.3305686 0.3436427 0.3436427 :EIG00026: 0.3573160 0.4010159 0.4065062 0.4065062 0.4521260 :EIG00031: 0.4521260 0.5173612 0.5504843 0.5811240 0.5853191 :EIG00036: 0.5853191 0.6052490 0.7367552 0.7877102 0.8007613 :EIG00041: 0.8007613 0.8123937 0.8751621 0.8800439 0.8892216 :EIG00046: 0.8892216 0.8987437 0.8987437 0.9005542 0.9022128 :EIG00051: 0.9105726 0.9105726 0.9147690 0.9193619 0.9239264 :EIG00056: 0.9239264 0.9549863 0.9734194 1.0000191 1.0323361 :EIG00061: 1.0556816 1.0892298 1.1239499 1.1239499 1.1247430 :EIG00066: 1.1299519 1.1299519 1.2249128 1.2980904 1.2980904 :EIG00071: 1.3101696 1.3895594 1.4508596 1.4508596 1.4802635 :EIG00076: 1.5034444 1.5182918 1.5730325 1.6779838 1.6779838 :EIG00081: 1.7019919 1.7509100 1.7509100 1.9063515 1.9476741 :EIG00086: 1.9476741 1.9626737 1.9910162 1.9910162 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383754 0.448838 2.00000000 :BAN00029: 29 0.401040 0.452669 2.00000000 :BAN00030: 30 0.424910 0.463044 2.00000000 :BAN00031: 31 0.452126 0.478151 2.00000000 :BAN00032: 32 0.464739 0.523281 2.00000000 :BAN00033: 33 0.491719 0.550484 2.00000000 :BAN00034: 34 0.493249 0.585755 1.99840992 :BAN00035: 35 0.521423 0.585755 1.99690573 :BAN00036: 36 0.530666 0.599478 1.77809203 :BAN00037: 37 0.550786 0.708145 0.12099298 :BAN00038: 38 0.552296 0.738340 0.10559935 :BAN00039: 39 0.627895 0.788808 0.00000000 :BAN00040: 40 0.628319 0.800761 0.00000000 :BAN00041: 41 0.791747 0.876776 0.00000000 :BAN00042: 42 0.812394 0.877982 0.00000000 :BAN00043: 43 0.856615 0.883988 0.00000000 Energy to separate low and high energystates: 0.16508 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08391 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65435 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868515 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3765 6.1101 0.0246 2.0965 4.2800 0.0000 1.2489 1.2980 1.0862 2.4770 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4007 0.3172 0.4107 6.0197 0.5064 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.702143 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906562 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6877 0.0984 0.0102 0.5636 1.1241 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1472 0.0178 -0.3348 0.0014 -1.4308 0.0004 -1.9313 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4128 1.6700 0.4121 0.0970 0.5000 0.0098 0.5071 :VZZ002: EFG INSIDE SPHERE 2 = -0.384711 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418880 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.302898 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446328 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2882 0.3482 0.3605 0.3464 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.106999 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384141209 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1497409734 = 26.1084303627 sum_i Sigma_oo(i)*n(i)/2= 81.5089302884 *n/2= 81.5001187242 :EORB -0.639493790276 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212468351 Ry :2S 001: 2S -59.140072543 Ry :2PP001: 2P* -50.842017844 Ry :2P 001: 2P -49.924616671 Ry :3S 001: 3S -5.805367546 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.192 0.000 0.000 -399.192 :1S 002: 1S -152.080577587 Ry :2S 002: 2S -11.709729375 Ry :2PP002: 2P* -8.115104118 Ry :2P 002: 2P -8.047788641 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507891687 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.237 0.000 0.000 -792.237 :1S 004: 1S -2844.632008021 Ry :2S 004: 2S -451.616203649 Ry :2PP004: 2P* -425.830504569 Ry :2P 004: 2P -395.465154326 Ry :3S 004: 3S -95.621118998 Ry :3PP004: 3P* -84.755155755 Ry :3P 004: 3P -78.836675046 Ry :3DD004: 3D* -59.814824842 Ry :3D 004: 3D -58.548667674 Ry :4S 004: 4S -18.327270810 Ry :4PP004: 4P* -14.330482278 Ry :4P 004: 4P -13.072745432 Ry :4DD004: 4D* -6.524405742 Ry :4D 004: 4D -6.306303135 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197303 0.000000 14883.120582 14889.317885 :RTO002: 2 12.229289 0.000000 2355.950499 2368.179788 :RTO003: 3 15.205264 0.000000 304.047031 319.252295 :RTO004: 4 321.399835 0.000000 350518.773291 350840.173127 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7193939 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669890 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056312 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188796 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435243 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7300357 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669724 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055863 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189216 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435018 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000623 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000421 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000363 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000283 :DIS : CHARGE DISTANCE ( 0.0000623 for atom 1 spin 1) 0.0000423 :BIG check (qbig,qrms,qtot) 0.208D-04 0.312D-04 0.423D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73669 DISTAN 0.0000451 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0000299 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 411 :INFO : Reduction 0.1918 Expected 0.1311 Next 0.9723 All 0.1203 :INFO : Bounds 0.109D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.800 RED 0.192 PRED 0.131 NEXT 0.972 :INFO : DMIXM and Projections 0.103D+00 0.972D+00 :DIRP : |BROYD|= 0.665D-04 |PRATT|= 0.662D-04 ANGLE= 19.7 DEGREES :DIRB : |BROYD|= 0.205D-03 |PRATT|= 0.145D-03 ANGLE= 22.2 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7300293 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669748 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055907 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189174 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435025 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.551011 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.592 0.000 0.000 48.592 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.567 0.000 0.000 127.567 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.592 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.567 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.592000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.567000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE807:807. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51526E+00 :EFG001: EFG = 1.57899 *10**21 V / m**2 V20 TOT/SRF= 1.36744 -0.07421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78949 0.00000 0.00000 -0.78949 0.00000 0.00000 0.00000 -0.78949 0.00000 0.00000 -0.78949 0.00000 0.00000 0.00000 1.57899 0.00000 0.00000 1.57899 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.48172 *10**21 V / m**2 V20 TOT/SRF= -0.41718 -0.05021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24086 0.00000 0.00000 0.24086 0.00000 0.00000 0.00000 0.24086 0.00000 0.00000 0.24086 0.00000 0.00000 0.00000 -0.48172 0.00000 0.00000 -0.48172 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66615E+00 :EFG003: EFG = 1.22413 *10**21 V / m**2 V20 TOT/SRF= 1.06013 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61207 0.00000 0.00000 -0.61207 0.00000 0.00000 0.00000 -0.61207 0.00000 0.00000 -0.61207 0.00000 0.00000 0.00000 1.22413 0.00000 0.00000 1.22413 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10413E+00 :EFG004: EFG = 1.10680 *10**21 V / m**2 V20 TOT/SRF= 0.95851 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55340 0.00000 0.00000 -0.55340 0.00000 0.00000 0.00000 -0.55340 0.00000 0.00000 -0.55340 0.00000 0.00000 0.00000 1.10680 0.00000 0.00000 1.10680 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.858 0.000 0.000 447.858 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.907 0.000 0.000 919.907 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680120E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680120E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812575E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812575E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748201E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748201E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125502E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125502E-02 :DEN : DENSITY INTEGRALS = -15949.673887 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22503 -0.39645 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61765 0.22503 -0.84268 v5,v5c,v5x -1.21092 -0.39645 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64520 v5,v5c,v5x 0.35859 1.00379 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184678 -3.3184678 -3.3133625 -3.3133625 -3.3044976 :EIG00006: -3.3033499 -1.6915798 -1.6741399 -0.7679613 -0.6603491 :EIG00011: -0.5032611 -0.5032611 -0.4785515 -0.4682372 -0.4682372 :EIG00016: -0.3798503 -0.2202783 -0.1125430 0.2689650 0.3086032 :EIG00021: 0.3145931 0.3305664 0.3305664 0.3436418 0.3436418 :EIG00026: 0.3573144 0.4010147 0.4065052 0.4065052 0.4521229 :EIG00031: 0.4521229 0.5173597 0.5504836 0.5811238 0.5853176 :EIG00036: 0.5853176 0.6052484 0.7367556 0.7877106 0.8007616 :EIG00041: 0.8007616 0.8123943 0.8751613 0.8800435 0.8892218 :EIG00046: 0.8892218 0.8987438 0.8987438 0.9005547 0.9022130 :EIG00051: 0.9105724 0.9105724 0.9147684 0.9193617 0.9239264 :EIG00056: 0.9239264 0.9549874 0.9734188 1.0000194 1.0323356 :EIG00061: 1.0556823 1.0892292 1.1239499 1.1239499 1.1247432 :EIG00066: 1.1299511 1.1299511 1.2249121 1.2980903 1.2980903 :EIG00071: 1.3101690 1.3895593 1.4508598 1.4508598 1.4802633 :EIG00076: 1.5034445 1.5182923 1.5730329 1.6779833 1.6779833 :EIG00081: 1.7019907 1.7509097 1.7509097 1.9063518 1.9476744 :EIG00086: 1.9476744 1.9626728 1.9910160 1.9910160 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383751 0.448836 2.00000000 :BAN00029: 29 0.401038 0.452666 2.00000000 :BAN00030: 30 0.424908 0.463043 2.00000000 :BAN00031: 31 0.452123 0.478149 2.00000000 :BAN00032: 32 0.464738 0.523279 2.00000000 :BAN00033: 33 0.491719 0.550484 2.00000000 :BAN00034: 34 0.493247 0.585753 1.99841162 :BAN00035: 35 0.521422 0.585753 1.99690992 :BAN00036: 36 0.530665 0.599478 1.77808803 :BAN00037: 37 0.550786 0.708145 0.12099234 :BAN00038: 38 0.552296 0.738340 0.10559809 :BAN00039: 39 0.627894 0.788809 0.00000000 :BAN00040: 40 0.628318 0.800762 0.00000000 :BAN00041: 41 0.791748 0.876776 0.00000000 :BAN00042: 42 0.812394 0.877982 0.00000000 :BAN00043: 43 0.856615 0.883988 0.00000000 Energy to separate low and high energystates: 0.16508 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08391 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65424 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868881 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1104 0.0246 2.0965 4.2799 0.0000 1.2492 1.2983 1.0860 2.4768 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3172 0.4111 6.0200 0.5064 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.704398 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906751 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1472 0.0178 -0.3348 0.0014 -1.4308 0.0004 -1.9313 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4127 1.6703 0.4121 0.0969 0.5001 0.0098 0.5074 :VZZ002: EFG INSIDE SPHERE 2 = -0.372079 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418881 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.304513 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446307 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3483 0.3604 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.113488 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.382246123 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1440782137 = 26.1081110328 sum_i Sigma_oo(i)*n(i)/2= 81.5068557942 *n/2= 81.4363008477 :EORB -0.63094514503 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212473556 Ry :2S 001: 2S -59.140075276 Ry :2PP001: 2P* -50.842020901 Ry :2P 001: 2P -49.924619699 Ry :3S 001: 3S -5.805368522 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.251 0.000 0.000 -399.251 :1S 002: 1S -152.080573664 Ry :2S 002: 2S -11.709726165 Ry :2PP002: 2P* -8.115100854 Ry :2P 002: 2P -8.047785380 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507898232 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.317 0.000 0.000 -792.317 :1S 004: 1S -2844.632011480 Ry :2S 004: 2S -451.616206570 Ry :2PP004: 2P* -425.830507597 Ry :2P 004: 2P -395.465157316 Ry :3S 004: 3S -95.621120987 Ry :3PP004: 3P* -84.755157792 Ry :3P 004: 3P -78.836677032 Ry :3DD004: 3D* -59.814826957 Ry :3D 004: 3D -58.548669772 Ry :4S 004: 4S -18.327271598 Ry :4PP004: 4P* -14.330483028 Ry :4P 004: 4P -13.072746125 Ry :4DD004: 4D* -6.524406329 Ry :4D 004: 4D -6.306303703 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199220 0.000000 14883.120589 14889.319809 :RTO002: 2 12.229330 0.000000 2355.950507 2368.179838 :RTO003: 3 15.205277 0.000000 304.047033 319.252310 :RTO004: 4 321.398757 0.000000 350518.773685 350840.172442 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183225 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8673550 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058207 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188814 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435027 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7300293 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669748 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055907 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189174 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435025 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008424 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002083 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000297 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000189 :DIS : CHARGE DISTANCE ( 0.0008424 for atom 1 spin 1) 0.0002748 :BIG check (qbig,qrms,qtot) 0.281D-03 0.307D-03 0.275D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73671 DISTAN 0.0001526 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002052 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 412 :INFO : Reduction 5.4045 Expected 0.9723 Next 0.1563 All 6.2947 :INFO : Bounds 0.514D-01 0.200D+00 0.640D+00 0.514D-01 :DIRM : MEMORY 8/8 RESCALE 3.784 RED 5.405 PRED 0.972 NEXT 0.156 :INFO : DMIXM and Projections 0.514D-01 0.156D+00 :DIRP : |BROYD|= 0.620D-04 |PRATT|= 0.111D-03 ANGLE= 122.6 DEGREES :DIRB : |BROYD|= 0.109D-03 |PRATT|= 0.456D-03 ANGLE= 112.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7300323 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669741 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055877 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189191 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435029 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.540496 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.607 0.000 0.000 48.607 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.590 0.000 0.000 127.590 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.607 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.590 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.607000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.590000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE808:808. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51527E+00 :EFG001: EFG = 1.57867 *10**21 V / m**2 V20 TOT/SRF= 1.36717 -0.07420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78934 0.00000 0.00000 -0.78934 0.00000 0.00000 0.00000 -0.78934 0.00000 0.00000 -0.78934 0.00000 0.00000 0.00000 1.57867 0.00000 0.00000 1.57867 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.48254 *10**21 V / m**2 V20 TOT/SRF= -0.41789 -0.05021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.24127 0.00000 0.00000 0.24127 0.00000 0.00000 0.00000 0.24127 0.00000 0.00000 0.24127 0.00000 0.00000 0.00000 -0.48254 0.00000 0.00000 -0.48254 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66615E+00 :EFG003: EFG = 1.22399 *10**21 V / m**2 V20 TOT/SRF= 1.06001 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61199 0.00000 0.00000 -0.61199 0.00000 0.00000 0.00000 -0.61199 0.00000 0.00000 -0.61199 0.00000 0.00000 0.00000 1.22399 0.00000 0.00000 1.22399 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10413E+00 :EFG004: EFG = 1.10645 *10**21 V / m**2 V20 TOT/SRF= 0.95822 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55323 0.00000 0.00000 -0.55323 0.00000 0.00000 0.00000 -0.55323 0.00000 0.00000 -0.55323 0.00000 0.00000 0.00000 1.10645 0.00000 0.00000 1.10645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.820 0.000 0.000 447.820 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.806 0.000 0.000 919.806 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680289E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680289E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812362E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2812362E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748176E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748176E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125491E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125491E-02 :DEN : DENSITY INTEGRALS = -15949.674056 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22503 -0.39645 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61765 0.22503 -0.84268 v5,v5c,v5x -1.21092 -0.39645 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64520 v5,v5c,v5x 0.35859 1.00379 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184676 -3.3184676 -3.3133623 -3.3133623 -3.3044971 :EIG00006: -3.3033494 -1.6915797 -1.6741399 -0.7679601 -0.6603472 :EIG00011: -0.5032612 -0.5032612 -0.4785513 -0.4682374 -0.4682374 :EIG00016: -0.3798495 -0.2202775 -0.1125432 0.2689657 0.3086031 :EIG00021: 0.3145942 0.3305675 0.3305675 0.3436422 0.3436422 :EIG00026: 0.3573154 0.4010157 0.4065058 0.4065058 0.4521245 :EIG00031: 0.4521245 0.5173601 0.5504842 0.5811237 0.5853183 :EIG00036: 0.5853183 0.6052489 0.7367555 0.7877102 0.8007612 :EIG00041: 0.8007612 0.8123940 0.8751619 0.8800442 0.8892222 :EIG00046: 0.8892222 0.8987442 0.8987442 0.9005549 0.9022133 :EIG00051: 0.9105731 0.9105731 0.9147689 0.9193623 0.9239270 :EIG00056: 0.9239270 0.9549868 0.9734196 1.0000193 1.0323361 :EIG00061: 1.0556820 1.0892296 1.1239500 1.1239500 1.1247431 :EIG00066: 1.1299517 1.1299517 1.2249126 1.2980903 1.2980903 :EIG00071: 1.3101693 1.3895594 1.4508599 1.4508599 1.4802634 :EIG00076: 1.5034445 1.5182922 1.5730328 1.6779837 1.6779837 :EIG00081: 1.7019917 1.7509099 1.7509099 1.9063517 1.9476742 :EIG00086: 1.9476742 1.9626735 1.9910161 1.9910161 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383753 0.448837 2.00000000 :BAN00029: 29 0.401039 0.452667 2.00000000 :BAN00030: 30 0.424909 0.463043 2.00000000 :BAN00031: 31 0.452124 0.478150 2.00000000 :BAN00032: 32 0.464739 0.523280 2.00000000 :BAN00033: 33 0.491719 0.550484 2.00000000 :BAN00034: 34 0.493248 0.585754 1.99841052 :BAN00035: 35 0.521423 0.585754 1.99690722 :BAN00036: 36 0.530665 0.599478 1.77809246 :BAN00037: 37 0.550786 0.708145 0.12099191 :BAN00038: 38 0.552296 0.738340 0.10559789 :BAN00039: 39 0.627894 0.788808 0.00000000 :BAN00040: 40 0.628319 0.800761 0.00000000 :BAN00041: 41 0.791747 0.876776 0.00000000 :BAN00042: 42 0.812394 0.877983 0.00000000 :BAN00043: 43 0.856615 0.883988 0.00000000 Energy to separate low and high energystates: 0.16508 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08391 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65424 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868875 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1104 0.0246 2.0965 4.2799 0.0000 1.2492 1.2983 1.0860 2.4768 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3172 0.4111 6.0200 0.5064 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.704521 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906756 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1472 0.0178 -0.3348 0.0014 -1.4308 0.0004 -1.9313 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4127 1.6703 0.4121 0.0969 0.5001 0.0098 0.5074 :VZZ002: EFG INSIDE SPHERE 2 = -0.372093 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418876 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.304548 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446308 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3483 0.3604 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.113304 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.382206879 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1440782137 = 26.1081110328 sum_i Sigma_oo(i)*n(i)/2= 81.5068557942 *n/2= 81.4363008477 :EORB -0.63094514503 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212472774 Ry :2S 001: 2S -59.140075318 Ry :2PP001: 2P* -50.842020844 Ry :2P 001: 2P -49.924619650 Ry :3S 001: 3S -5.805368318 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.224 0.000 0.000 -399.224 :1S 002: 1S -152.080576561 Ry :2S 002: 2S -11.709728241 Ry :2PP002: 2P* -8.115102994 Ry :2P 002: 2P -8.047787517 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507894842 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.232 0.000 0.000 -792.232 :1S 004: 1S -2844.632008980 Ry :2S 004: 2S -451.616204276 Ry :2PP004: 2P* -425.830505267 Ry :2P 004: 2P -395.465154999 Ry :3S 004: 3S -95.621119034 Ry :3PP004: 3P* -84.755155820 Ry :3P 004: 3P -78.836675084 Ry :3DD004: 3D* -59.814824956 Ry :3D 004: 3D -58.548667778 Ry :4S 004: 4S -18.327270368 Ry :4PP004: 4P* -14.330481829 Ry :4P 004: 4P -13.072744968 Ry :4DD004: 4D* -6.524405264 Ry :4D 004: 4D -6.306302653 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199206 0.000000 14883.120631 14889.319837 :RTO002: 2 12.229339 0.000000 2355.950492 2368.179832 :RTO003: 3 15.205268 0.000000 304.047032 319.252300 :RTO004: 4 321.398740 0.000000 350518.773574 350840.172313 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183343 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8673485 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058248 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188762 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435043 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7300323 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669741 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055877 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189191 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435029 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008472 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002147 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000361 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000227 :DIS : CHARGE DISTANCE ( 0.0008472 for atom 1 spin 1) 0.0002802 :BIG check (qbig,qrms,qtot) 0.282D-03 0.309D-03 0.280D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73669 DISTAN 0.0001555 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002062 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 413 :INFO : Reduction 1.0120 Expected 0.1563 Next 0.0828 All 1.0056 :INFO : Bounds 0.511D-01 0.200D+00 0.121D+01 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 3.767 RED 1.012 PRED 0.156 NEXT 0.083 :INFO : DMIXM and Projections 0.511D-01 0.828D-01 :DIRP : |BROYD|= 0.444D-03 |PRATT|= 0.112D-03 ANGLE= 54.3 DEGREES :DIRB : |BROYD|= 0.893D-03 |PRATT|= 0.456D-03 ANGLE= 68.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7300007 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669854 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056081 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189081 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434981 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.540495 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.596 0.000 0.000 48.596 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.574 0.000 0.000 127.574 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.596 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.574 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.596000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.574000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE809:809. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51524E+00 :EFG001: EFG = 1.58134 *10**21 V / m**2 V20 TOT/SRF= 1.36948 -0.07422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79067 0.00000 0.00000 -0.79067 0.00000 0.00000 0.00000 -0.79067 0.00000 0.00000 -0.79067 0.00000 0.00000 0.00000 1.58134 0.00000 0.00000 1.58134 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.47645 *10**21 V / m**2 V20 TOT/SRF= -0.41262 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23822 0.00000 0.00000 0.23822 0.00000 0.00000 0.00000 0.23822 0.00000 0.00000 0.23822 0.00000 0.00000 0.00000 -0.47645 0.00000 0.00000 -0.47645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66615E+00 :EFG003: EFG = 1.22514 *10**21 V / m**2 V20 TOT/SRF= 1.06101 -0.05373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61257 0.00000 0.00000 -0.61257 0.00000 0.00000 0.00000 -0.61257 0.00000 0.00000 -0.61257 0.00000 0.00000 0.00000 1.22514 0.00000 0.00000 1.22514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10414E+00 :EFG004: EFG = 1.10931 *10**21 V / m**2 V20 TOT/SRF= 0.96069 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55465 0.00000 0.00000 -0.55465 0.00000 0.00000 0.00000 -0.55465 0.00000 0.00000 -0.55465 0.00000 0.00000 0.00000 1.10931 0.00000 0.00000 1.10931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.119 0.000 0.000 448.119 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.497 0.000 0.000 920.497 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679142E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679142E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813945E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813945E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748374E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748374E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125581E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125581E-02 :DEN : DENSITY INTEGRALS = -15949.672724 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22501 -0.39645 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61766 0.22501 -0.84268 v5,v5c,v5x -1.21093 -0.39645 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64520 v5,v5c,v5x 0.35859 1.00379 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184633 -3.3184633 -3.3133579 -3.3133579 -3.3044980 :EIG00006: -3.3033503 -1.6915816 -1.6741414 -0.7679676 -0.6603584 :EIG00011: -0.5032613 -0.5032613 -0.4785545 -0.4682367 -0.4682367 :EIG00016: -0.3798555 -0.2202826 -0.1125417 0.2689623 0.3086045 :EIG00021: 0.3145876 0.3305607 0.3305607 0.3436413 0.3436413 :EIG00026: 0.3573101 0.4010130 0.4065030 0.4065030 0.4521150 :EIG00031: 0.4521150 0.5173589 0.5504851 0.5811264 0.5853160 :EIG00036: 0.5853160 0.6052512 0.7367571 0.7877133 0.8007656 :EIG00041: 0.8007656 0.8123950 0.8751603 0.8800369 0.8892175 :EIG00046: 0.8892175 0.8987391 0.8987391 0.9005514 0.9022095 :EIG00051: 0.9105666 0.9105666 0.9147654 0.9193562 0.9239210 :EIG00056: 0.9239210 0.9549907 0.9734126 1.0000194 1.0323313 :EIG00061: 1.0556832 1.0892273 1.1239488 1.1239488 1.1247442 :EIG00066: 1.1299470 1.1299470 1.2249096 1.2980904 1.2980904 :EIG00071: 1.3101678 1.3895582 1.4508595 1.4508595 1.4802635 :EIG00076: 1.5034445 1.5182927 1.5730333 1.6779811 1.6779811 :EIG00081: 1.7019850 1.7509094 1.7509094 1.9063527 1.9476756 :EIG00086: 1.9476756 1.9626684 1.9910147 1.9910147 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383746 0.448830 2.00000000 :BAN00029: 29 0.401037 0.452659 2.00000000 :BAN00030: 30 0.424902 0.463041 2.00000000 :BAN00031: 31 0.452115 0.478148 2.00000000 :BAN00032: 32 0.464737 0.523278 2.00000000 :BAN00033: 33 0.491722 0.550485 2.00000000 :BAN00034: 34 0.493246 0.585751 1.99841727 :BAN00035: 35 0.521422 0.585751 1.99692406 :BAN00036: 36 0.530666 0.599480 1.77806687 :BAN00037: 37 0.550788 0.708148 0.12099344 :BAN00038: 38 0.552297 0.738342 0.10559837 :BAN00039: 39 0.627895 0.788812 0.00000000 :BAN00040: 40 0.628319 0.800766 0.00000000 :BAN00041: 41 0.791752 0.876770 0.00000000 :BAN00042: 42 0.812395 0.877978 0.00000000 :BAN00043: 43 0.856614 0.883985 0.00000000 Energy to separate low and high energystates: 0.16508 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08391 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65424 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868893 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1104 0.0246 2.0965 4.2799 0.0000 1.2492 1.2983 1.0860 2.4768 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3172 0.4111 6.0200 0.5064 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.703031 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906735 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1472 0.0178 -0.3348 0.0014 -1.4308 0.0004 -1.9312 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4127 1.6703 0.4121 0.0969 0.5001 0.0098 0.5074 :VZZ002: EFG INSIDE SPHERE 2 = -0.372018 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418906 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.304285 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446304 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2882 0.3483 0.3604 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.114644 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.382365188 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1440782137 = 26.1081110328 sum_i Sigma_oo(i)*n(i)/2= 81.5068557942 *n/2= 81.4363008477 :EORB -0.63094514503 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212474893 Ry :2S 001: 2S -59.140069896 Ry :2PP001: 2P* -50.842016322 Ry :2P 001: 2P -49.924615051 Ry :3S 001: 3S -5.805364704 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.445 0.000 0.000 -399.445 :1S 002: 1S -152.080557059 Ry :2S 002: 2S -11.709714079 Ry :2PP002: 2P* -8.115088422 Ry :2P 002: 2P -8.047772967 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507913159 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.808 0.000 0.000 -792.808 :1S 004: 1S -2844.632032547 Ry :2S 004: 2S -451.616225886 Ry :2PP004: 2P* -425.830527240 Ry :2P 004: 2P -395.465176839 Ry :3S 004: 3S -95.621137268 Ry :3PP004: 3P* -84.755174240 Ry :3P 004: 3P -78.836693283 Ry :3DD004: 3D* -59.814843671 Ry :3D 004: 3D -58.548686422 Ry :4S 004: 4S -18.327282133 Ry :4PP004: 4P* -14.330493321 Ry :4P 004: 4P -13.072756077 Ry :4DD004: 4D* -6.524415573 Ry :4D 004: 4D -6.306312830 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199304 0.000000 14883.120338 14889.319643 :RTO002: 2 12.229280 0.000000 2355.950597 2368.179877 :RTO003: 3 15.205314 0.000000 304.047035 319.252349 :RTO004: 4 321.398982 0.000000 350518.774735 350840.173717 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7182887 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8673668 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058039 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189063 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434996 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7300007 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669854 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056081 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189081 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434981 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007865 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001772 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000112 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000195 :DIS : CHARGE DISTANCE ( 0.0007865 for atom 1 spin 1) 0.0002486 :BIG check (qbig,qrms,qtot) 0.262D-03 0.285D-03 0.249D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73686 DISTAN 0.0001361 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001938 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 414 :INFO : Reduction 0.9081 Expected 0.0828 Next 0.0727 All 0.9360 :INFO : Bounds 0.546D-01 0.200D+00 0.138D+01 0.546D-01 :DIRM : MEMORY 8/8 RESCALE 3.763 RED 0.908 PRED 0.083 NEXT 0.073 :INFO : DMIXM and Projections 0.546D-01 0.727D-01 :DIRP : |BROYD|= 0.117D-03 |PRATT|= 0.105D-03 ANGLE= 61.0 DEGREES :DIRB : |BROYD|= 0.237D-03 |PRATT|= 0.456D-03 ANGLE= 61.8 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7299774 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669907 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056147 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189093 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434965 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.540498 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.674 0.000 0.000 48.674 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.689 0.000 0.000 127.689 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.674 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.689 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.674000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.689000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE810:810. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51524E+00 :EFG001: EFG = 1.58100 *10**21 V / m**2 V20 TOT/SRF= 1.36919 -0.07423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79050 0.00000 0.00000 -0.79050 0.00000 0.00000 0.00000 -0.79050 0.00000 0.00000 -0.79050 0.00000 0.00000 0.00000 1.58100 0.00000 0.00000 1.58100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.47486 *10**21 V / m**2 V20 TOT/SRF= -0.41124 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23743 0.00000 0.00000 0.23743 0.00000 0.00000 0.00000 0.23743 0.00000 0.00000 0.23743 0.00000 0.00000 0.00000 -0.47486 0.00000 0.00000 -0.47486 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66615E+00 :EFG003: EFG = 1.22541 *10**21 V / m**2 V20 TOT/SRF= 1.06124 -0.05373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61271 0.00000 0.00000 -0.61271 0.00000 0.00000 0.00000 -0.61271 0.00000 0.00000 -0.61271 0.00000 0.00000 0.00000 1.22541 0.00000 0.00000 1.22541 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10414E+00 :EFG004: EFG = 1.11037 *10**21 V / m**2 V20 TOT/SRF= 0.96161 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55518 0.00000 0.00000 -0.55518 0.00000 0.00000 0.00000 -0.55518 0.00000 0.00000 -0.55518 0.00000 0.00000 0.00000 1.11037 0.00000 0.00000 1.11037 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.158 0.000 0.000 448.158 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.501 0.000 0.000 920.501 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4678981E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4678981E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814232E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814232E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748422E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748422E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125600E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125600E-02 :DEN : DENSITY INTEGRALS = -15949.672902 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22501 -0.39645 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61766 0.22501 -0.84268 v5,v5c,v5x -1.21093 -0.39645 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64520 v5,v5c,v5x 0.35859 1.00379 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184583 -3.3184583 -3.3133529 -3.3133529 -3.3044908 :EIG00006: -3.3033431 -1.6915821 -1.6741419 -0.7679666 -0.6603567 :EIG00011: -0.5032613 -0.5032613 -0.4785552 -0.4682367 -0.4682367 :EIG00016: -0.3798557 -0.2202834 -0.1125412 0.2689631 0.3086058 :EIG00021: 0.3145890 0.3305618 0.3305618 0.3436435 0.3436435 :EIG00026: 0.3573107 0.4010148 0.4065040 0.4065040 0.4521167 :EIG00031: 0.4521167 0.5173632 0.5504882 0.5811302 0.5853191 :EIG00036: 0.5853191 0.6052550 0.7367578 0.7877149 0.8007687 :EIG00041: 0.8007687 0.8123953 0.8751617 0.8800357 0.8892165 :EIG00046: 0.8892165 0.8987379 0.8987379 0.9005505 0.9022087 :EIG00051: 0.9105652 0.9105652 0.9147648 0.9193552 0.9239199 :EIG00056: 0.9239199 0.9549913 0.9734117 1.0000196 1.0323310 :EIG00061: 1.0556834 1.0892277 1.1239486 1.1239486 1.1247451 :EIG00066: 1.1299465 1.1299465 1.2249101 1.2980911 1.2980911 :EIG00071: 1.3101688 1.3895581 1.4508594 1.4508594 1.4802642 :EIG00076: 1.5034443 1.5182928 1.5730334 1.6779812 1.6779812 :EIG00081: 1.7019841 1.7509103 1.7509103 1.9063532 1.9476763 :EIG00086: 1.9476763 1.9626678 1.9910145 1.9910145 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383747 0.448831 2.00000000 :BAN00029: 29 0.401039 0.452660 2.00000000 :BAN00030: 30 0.424903 0.463045 2.00000000 :BAN00031: 31 0.452117 0.478151 2.00000000 :BAN00032: 32 0.464740 0.523282 2.00000000 :BAN00033: 33 0.491725 0.550488 2.00000000 :BAN00034: 34 0.493249 0.585754 1.99841777 :BAN00035: 35 0.521425 0.585754 1.99692540 :BAN00036: 36 0.530670 0.599484 1.77805359 :BAN00037: 37 0.550789 0.708151 0.12099879 :BAN00038: 38 0.552300 0.738343 0.10560444 :BAN00039: 39 0.627899 0.788814 0.00000000 :BAN00040: 40 0.628323 0.800769 0.00000000 :BAN00041: 41 0.791755 0.876769 0.00000000 :BAN00042: 42 0.812395 0.877977 0.00000000 :BAN00043: 43 0.856614 0.883985 0.00000000 Energy to separate low and high energystates: 0.16508 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08392 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65424 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868864 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1103 0.0246 2.0965 4.2799 0.0000 1.2492 1.2983 1.0860 2.4768 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3172 0.4111 6.0200 0.5064 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.703797 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906739 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1472 0.0178 -0.3348 0.0014 -1.4308 0.0004 -1.9312 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4127 1.6703 0.4121 0.0969 0.5001 0.0098 0.5074 :VZZ002: EFG INSIDE SPHERE 2 = -0.372026 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418902 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.304252 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446310 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3483 0.3604 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.114887 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.382226007 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1440782137 = 26.1081110328 sum_i Sigma_oo(i)*n(i)/2= 81.5068557942 *n/2= 81.4363008477 :EORB -0.63094514503 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212467602 Ry :2S 001: 2S -59.140060680 Ry :2PP001: 2P* -50.842007292 Ry :2P 001: 2P -49.924606006 Ry :3S 001: 3S -5.805358495 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.470 0.000 0.000 -399.470 :1S 002: 1S -152.080552175 Ry :2S 002: 2S -11.709710327 Ry :2PP002: 2P* -8.115084580 Ry :2P 002: 2P -8.047769131 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507908372 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.803 0.000 0.000 -792.803 :1S 004: 1S -2844.632036219 Ry :2S 004: 2S -451.616229323 Ry :2PP004: 2P* -425.830530716 Ry :2P 004: 2P -395.465180300 Ry :3S 004: 3S -95.621140332 Ry :3PP004: 3P* -84.755177326 Ry :3P 004: 3P -78.836696342 Ry :3DD004: 3D* -59.814846790 Ry :3D 004: 3D -58.548689533 Ry :4S 004: 4S -18.327284302 Ry :4PP004: 4P* -14.330495451 Ry :4P 004: 4P -13.072758153 Ry :4DD004: 4D* -6.524417530 Ry :4D 004: 4D -6.306314767 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199322 0.000000 14883.120218 14889.319540 :RTO002: 2 12.229265 0.000000 2355.950621 2368.179886 :RTO003: 3 15.205305 0.000000 304.047031 319.252336 :RTO004: 4 321.399094 0.000000 350518.774936 350840.174030 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183327 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8673382 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058078 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189024 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435061 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7299774 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669907 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056147 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189093 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434965 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007414 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001746 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000080 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000231 :DIS : CHARGE DISTANCE ( 0.0007414 for atom 1 spin 1) 0.0002368 :BIG check (qbig,qrms,qtot) 0.247D-03 0.269D-03 0.237D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73691 DISTAN 0.0001319 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001829 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 415 :INFO : Reduction 0.9565 Expected 0.0727 Next 0.0741 All 0.9452 :INFO : Bounds 0.578D-01 0.200D+00 0.135D+01 0.578D-01 :DIRM : MEMORY 8/8 RESCALE 3.752 RED 0.957 PRED 0.073 NEXT 0.074 :INFO : DMIXM and Projections 0.578D-01 0.741D-01 :DIRP : |BROYD|= 0.700D-04 |PRATT|= 0.107D-03 ANGLE= 65.1 DEGREES :DIRB : |BROYD|= 0.118D-03 |PRATT|= 0.456D-03 ANGLE= 60.3 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7299637 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669930 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056182 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189105 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434965 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.540492 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.688 0.000 0.000 48.688 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.698 0.000 0.000 127.698 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.688 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.698 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.688000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.698000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE811:811. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51524E+00 :EFG001: EFG = 1.58089 *10**21 V / m**2 V20 TOT/SRF= 1.36909 -0.07423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79044 0.00000 0.00000 -0.79044 0.00000 0.00000 0.00000 -0.79044 0.00000 0.00000 -0.79044 0.00000 0.00000 0.00000 1.58089 0.00000 0.00000 1.58089 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.47400 *10**21 V / m**2 V20 TOT/SRF= -0.41050 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23700 0.00000 0.00000 0.23700 0.00000 0.00000 0.00000 0.23700 0.00000 0.00000 0.23700 0.00000 0.00000 0.00000 -0.47400 0.00000 0.00000 -0.47400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66615E+00 :EFG003: EFG = 1.22550 *10**21 V / m**2 V20 TOT/SRF= 1.06131 -0.05373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61275 0.00000 0.00000 -0.61275 0.00000 0.00000 0.00000 -0.61275 0.00000 0.00000 -0.61275 0.00000 0.00000 0.00000 1.22550 0.00000 0.00000 1.22550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10414E+00 :EFG004: EFG = 1.11086 *10**21 V / m**2 V20 TOT/SRF= 0.96203 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55543 0.00000 0.00000 -0.55543 0.00000 0.00000 0.00000 -0.55543 0.00000 0.00000 -0.55543 0.00000 0.00000 0.00000 1.11086 0.00000 0.00000 1.11086 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.150 0.000 0.000 448.150 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.449 0.000 0.000 920.449 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4678909E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4678909E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814409E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814409E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748444E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748444E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125604E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125604E-02 :DEN : DENSITY INTEGRALS = -15949.673231 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22501 -0.39645 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61766 0.22501 -0.84268 v5,v5c,v5x -1.21093 -0.39645 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64520 v5,v5c,v5x 0.35859 1.00379 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184554 -3.3184554 -3.3133500 -3.3133500 -3.3044865 :EIG00006: -3.3033388 -1.6915820 -1.6741418 -0.7679657 -0.6603554 :EIG00011: -0.5032611 -0.5032611 -0.4785552 -0.4682366 -0.4682366 :EIG00016: -0.3798553 -0.2202833 -0.1125409 0.2689636 0.3086065 :EIG00021: 0.3145900 0.3305628 0.3305628 0.3436449 0.3436449 :EIG00026: 0.3573114 0.4010162 0.4065049 0.4065049 0.4521180 :EIG00031: 0.4521180 0.5173658 0.5504901 0.5811322 0.5853211 :EIG00036: 0.5853211 0.6052572 0.7367580 0.7877158 0.8007703 :EIG00041: 0.8007703 0.8123956 0.8751629 0.8800359 0.8892167 :EIG00046: 0.8892167 0.8987380 0.8987380 0.9005507 0.9022089 :EIG00051: 0.9105654 0.9105654 0.9147649 0.9193554 0.9239202 :EIG00056: 0.9239202 0.9549915 0.9734121 1.0000199 1.0323314 :EIG00061: 1.0556835 1.0892282 1.1239487 1.1239487 1.1247454 :EIG00066: 1.1299467 1.1299467 1.2249105 1.2980916 1.2980916 :EIG00071: 1.3101694 1.3895582 1.4508594 1.4508594 1.4802648 :EIG00076: 1.5034444 1.5182928 1.5730334 1.6779814 1.6779814 :EIG00081: 1.7019842 1.7509108 1.7509108 1.9063534 1.9476766 :EIG00086: 1.9476766 1.9626677 1.9910146 1.9910146 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383748 0.448831 2.00000000 :BAN00029: 29 0.401040 0.452661 2.00000000 :BAN00030: 30 0.424905 0.463047 2.00000000 :BAN00031: 31 0.452118 0.478153 2.00000000 :BAN00032: 32 0.464742 0.523285 2.00000000 :BAN00033: 33 0.491726 0.550490 2.00000000 :BAN00034: 34 0.493251 0.585756 1.99841752 :BAN00035: 35 0.521428 0.585756 1.99692487 :BAN00036: 36 0.530672 0.599486 1.77804871 :BAN00037: 37 0.550790 0.708152 0.12100133 :BAN00038: 38 0.552301 0.738343 0.10560756 :BAN00039: 39 0.627901 0.788815 0.00000000 :BAN00040: 40 0.628326 0.800770 0.00000000 :BAN00041: 41 0.791756 0.876770 0.00000000 :BAN00042: 42 0.812396 0.877977 0.00000000 :BAN00043: 43 0.856615 0.883985 0.00000000 Energy to separate low and high energystates: 0.16508 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08392 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65424 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868846 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1103 0.0246 2.0965 4.2799 0.0000 1.2492 1.2983 1.0860 2.4768 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3172 0.4112 6.0199 0.5064 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.704287 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906742 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1472 0.0178 -0.3348 0.0014 -1.4308 0.0004 -1.9312 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4127 1.6703 0.4121 0.0969 0.5001 0.0098 0.5074 :VZZ002: EFG INSIDE SPHERE 2 = -0.372056 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418900 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.304245 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446313 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3483 0.3604 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.114949 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.382131283 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1440782137 = 26.1081110328 sum_i Sigma_oo(i)*n(i)/2= 81.5068557942 *n/2= 81.4363008477 :EORB -0.63094514503 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212462683 Ry :2S 001: 2S -59.140055241 Ry :2PP001: 2P* -50.842001891 Ry :2P 001: 2P -49.924600603 Ry :3S 001: 3S -5.805354919 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.459 0.000 0.000 -399.459 :1S 002: 1S -152.080549777 Ry :2S 002: 2S -11.709708527 Ry :2PP002: 2P* -8.115082732 Ry :2P 002: 2P -8.047767285 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507905449 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.755 0.000 0.000 -792.755 :1S 004: 1S -2844.632034764 Ry :2S 004: 2S -451.616228072 Ry :2PP004: 2P* -425.830529414 Ry :2P 004: 2P -395.465179016 Ry :3S 004: 3S -95.621139536 Ry :3PP004: 3P* -84.755176508 Ry :3P 004: 3P -78.836695546 Ry :3DD004: 3D* -59.814845932 Ry :3D 004: 3D -58.548688683 Ry :4S 004: 4S -18.327283936 Ry :4PP004: 4P* -14.330495101 Ry :4P 004: 4P -13.072757826 Ry :4DD004: 4D* -6.524417239 Ry :4D 004: 4D -6.306314484 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199328 0.000000 14883.120142 14889.319471 :RTO002: 2 12.229259 0.000000 2355.950638 2368.179897 :RTO003: 3 15.205299 0.000000 304.047029 319.252328 :RTO004: 4 321.399117 0.000000 350518.774827 350840.173944 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183615 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8673201 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058111 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188998 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435092 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7299637 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669930 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056182 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189105 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434965 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007179 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001743 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000088 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000238 :DIS : CHARGE DISTANCE ( 0.0007179 for atom 1 spin 1) 0.0002312 :BIG check (qbig,qrms,qtot) 0.239D-03 0.261D-03 0.231D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73696 DISTAN 0.0001298 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001769 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 416 :INFO : Reduction 0.9758 Expected 0.0741 Next 0.0757 All 0.9683 :INFO : Bounds 0.597D-01 0.200D+00 0.132D+01 0.597D-01 :DIRM : MEMORY 8/8 RESCALE 3.739 RED 0.976 PRED 0.074 NEXT 0.076 :INFO : DMIXM and Projections 0.597D-01 0.757D-01 :DIRP : |BROYD|= 0.441D-04 |PRATT|= 0.109D-03 ANGLE= 70.1 DEGREES :DIRB : |BROYD|= 0.629D-04 |PRATT|= 0.456D-03 ANGLE= 73.0 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7299587 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669932 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056195 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189107 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434973 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.540487 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.691 0.000 0.000 48.691 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.694 0.000 0.000 127.694 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.691 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.694 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.691000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.694000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE812:812. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51524E+00 :EFG001: EFG = 1.58116 *10**21 V / m**2 V20 TOT/SRF= 1.36933 -0.07423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79058 0.00000 0.00000 -0.79058 0.00000 0.00000 0.00000 -0.79058 0.00000 0.00000 -0.79058 0.00000 0.00000 0.00000 1.58116 0.00000 0.00000 1.58116 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.47359 *10**21 V / m**2 V20 TOT/SRF= -0.41014 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23679 0.00000 0.00000 0.23679 0.00000 0.00000 0.00000 0.23679 0.00000 0.00000 0.23679 0.00000 0.00000 0.00000 -0.47359 0.00000 0.00000 -0.47359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66615E+00 :EFG003: EFG = 1.22551 *10**21 V / m**2 V20 TOT/SRF= 1.06132 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61275 0.00000 0.00000 -0.61275 0.00000 0.00000 0.00000 -0.61275 0.00000 0.00000 -0.61275 0.00000 0.00000 0.00000 1.22551 0.00000 0.00000 1.22551 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10414E+00 :EFG004: EFG = 1.11096 *10**21 V / m**2 V20 TOT/SRF= 0.96212 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55548 0.00000 0.00000 -0.55548 0.00000 0.00000 0.00000 -0.55548 0.00000 0.00000 -0.55548 0.00000 0.00000 0.00000 1.11096 0.00000 0.00000 1.11096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.130 0.000 0.000 448.130 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.408 0.000 0.000 920.408 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4678873E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4678873E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814546E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814546E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748452E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748452E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125601E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125601E-02 :DEN : DENSITY INTEGRALS = -15949.673493 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22501 -0.39645 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61766 0.22501 -0.84268 v5,v5c,v5x -1.21093 -0.39645 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64520 v5,v5c,v5x 0.35859 1.00379 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184547 -3.3184547 -3.3133493 -3.3133493 -3.3044860 :EIG00006: -3.3033382 -1.6915815 -1.6741414 -0.7679655 -0.6603552 :EIG00011: -0.5032608 -0.5032608 -0.4785548 -0.4682362 -0.4682362 :EIG00016: -0.3798550 -0.2202831 -0.1125407 0.2689637 0.3086064 :EIG00021: 0.3145900 0.3305629 0.3305629 0.3436452 0.3436452 :EIG00026: 0.3573115 0.4010166 0.4065052 0.4065052 0.4521182 :EIG00031: 0.4521182 0.5173661 0.5504907 0.5811324 0.5853215 :EIG00036: 0.5853215 0.6052578 0.7367579 0.7877160 0.8007706 :EIG00041: 0.8007706 0.8123960 0.8751635 0.8800368 0.8892175 :EIG00046: 0.8892175 0.8987389 0.8987389 0.9005515 0.9022096 :EIG00051: 0.9105663 0.9105663 0.9147651 0.9193563 0.9239210 :EIG00056: 0.9239210 0.9549916 0.9734129 1.0000203 1.0323320 :EIG00061: 1.0556838 1.0892284 1.1239488 1.1239488 1.1247453 :EIG00066: 1.1299470 1.1299470 1.2249107 1.2980918 1.2980918 :EIG00071: 1.3101696 1.3895584 1.4508595 1.4508595 1.4802650 :EIG00076: 1.5034445 1.5182926 1.5730334 1.6779815 1.6779815 :EIG00081: 1.7019845 1.7509110 1.7509110 1.9063534 1.9476767 :EIG00086: 1.9476767 1.9626678 1.9910147 1.9910147 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383749 0.448832 2.00000000 :BAN00029: 29 0.401040 0.452661 2.00000000 :BAN00030: 30 0.424905 0.463047 2.00000000 :BAN00031: 31 0.452118 0.478154 2.00000000 :BAN00032: 32 0.464743 0.523286 2.00000000 :BAN00033: 33 0.491726 0.550491 2.00000000 :BAN00034: 34 0.493252 0.585757 1.99841725 :BAN00035: 35 0.521428 0.585757 1.99692422 :BAN00036: 36 0.530673 0.599486 1.77805017 :BAN00037: 37 0.550791 0.708152 0.12100096 :BAN00038: 38 0.552301 0.738343 0.10560739 :BAN00039: 39 0.627902 0.788816 0.00000000 :BAN00040: 40 0.628326 0.800771 0.00000000 :BAN00041: 41 0.791757 0.876770 0.00000000 :BAN00042: 42 0.812396 0.877978 0.00000000 :BAN00043: 43 0.856615 0.883986 0.00000000 Energy to separate low and high energystates: 0.16508 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08392 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65424 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868843 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1103 0.0246 2.0965 4.2799 0.0000 1.2492 1.2983 1.0860 2.4768 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3172 0.4112 6.0199 0.5064 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.704286 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906742 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1472 0.0178 -0.3348 0.0014 -1.4308 0.0004 -1.9312 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4127 1.6703 0.4121 0.0969 0.5001 0.0098 0.5074 :VZZ002: EFG INSIDE SPHERE 2 = -0.372086 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418900 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.304245 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446312 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3483 0.3604 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.114938 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.382107504 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1440782137 = 26.1081110328 sum_i Sigma_oo(i)*n(i)/2= 81.5068557942 *n/2= 81.4363008477 :EORB -0.63094514503 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212461369 Ry :2S 001: 2S -59.140054073 Ry :2PP001: 2P* -50.842000704 Ry :2P 001: 2P -49.924599417 Ry :3S 001: 3S -5.805354243 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.441 0.000 0.000 -399.441 :1S 002: 1S -152.080548789 Ry :2S 002: 2S -11.709707870 Ry :2PP002: 2P* -8.115082047 Ry :2P 002: 2P -8.047766602 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507905632 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.719 0.000 0.000 -792.719 :1S 004: 1S -2844.632031397 Ry :2S 004: 2S -451.616225036 Ry :2PP004: 2P* -425.830526302 Ry :2P 004: 2P -395.465175930 Ry :3S 004: 3S -95.621137187 Ry :3PP004: 3P* -84.755174125 Ry :3P 004: 3P -78.836693200 Ry :3DD004: 3D* -59.814843489 Ry :3D 004: 3D -58.548686253 Ry :4S 004: 4S -18.327282450 Ry :4PP004: 4P* -14.330493650 Ry :4P 004: 4P -13.072756425 Ry :4DD004: 4D* -6.524415930 Ry :4D 004: 4D -6.306313190 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199331 0.000000 14883.120108 14889.319439 :RTO002: 2 12.229256 0.000000 2355.950651 2368.179908 :RTO003: 3 15.205301 0.000000 304.047029 319.252329 :RTO004: 4 321.399083 0.000000 350518.774614 350840.173697 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183673 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8673169 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058115 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189004 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435085 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7299587 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669932 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056195 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189107 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434973 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007139 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001734 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000090 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000230 :DIS : CHARGE DISTANCE ( 0.0007139 for atom 1 spin 1) 0.0002298 :BIG check (qbig,qrms,qtot) 0.238D-03 0.260D-03 0.230D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73700 DISTAN 0.0001288 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001757 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 417 :INFO : Reduction 0.9926 Expected 0.0757 Next 0.0743 All 0.9932 :INFO : Bounds 0.601D-01 0.200D+00 0.135D+01 0.601D-01 :DIRM : MEMORY 8/8 RESCALE 3.725 RED 0.993 PRED 0.076 NEXT 0.074 :INFO : DMIXM and Projections 0.601D-01 0.743D-01 :DIRP : |BROYD|= 0.321D-04 |PRATT|= 0.108D-03 ANGLE= 57.4 DEGREES :DIRB : |BROYD|= 0.448D-04 |PRATT|= 0.456D-03 ANGLE= 64.9 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7299528 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669935 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056212 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189110 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434979 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.540486 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.689 0.000 0.000 48.689 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.689 0.000 0.000 127.689 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.689 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.689 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.689000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.689000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE813:813. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51524E+00 :EFG001: EFG = 1.58138 *10**21 V / m**2 V20 TOT/SRF= 1.36952 -0.07423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79069 0.00000 0.00000 -0.79069 0.00000 0.00000 0.00000 -0.79069 0.00000 0.00000 -0.79069 0.00000 0.00000 0.00000 1.58138 0.00000 0.00000 1.58138 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.47330 *10**21 V / m**2 V20 TOT/SRF= -0.40989 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23665 0.00000 0.00000 0.23665 0.00000 0.00000 0.00000 0.23665 0.00000 0.00000 0.23665 0.00000 0.00000 0.00000 -0.47330 0.00000 0.00000 -0.47330 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66615E+00 :EFG003: EFG = 1.22552 *10**21 V / m**2 V20 TOT/SRF= 1.06133 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61276 0.00000 0.00000 -0.61276 0.00000 0.00000 0.00000 -0.61276 0.00000 0.00000 -0.61276 0.00000 0.00000 0.00000 1.22552 0.00000 0.00000 1.22552 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10414E+00 :EFG004: EFG = 1.11112 *10**21 V / m**2 V20 TOT/SRF= 0.96226 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55556 0.00000 0.00000 -0.55556 0.00000 0.00000 0.00000 -0.55556 0.00000 0.00000 -0.55556 0.00000 0.00000 0.00000 1.11112 0.00000 0.00000 1.11112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.123 0.000 0.000 448.123 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.356 0.000 0.000 920.356 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4678922E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4678922E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814643E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814643E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748458E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748458E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125598E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125598E-02 :DEN : DENSITY INTEGRALS = -15949.673702 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22502 -0.39645 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61766 0.22502 -0.84268 v5,v5c,v5x -1.21093 -0.39645 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64520 v5,v5c,v5x 0.35859 1.00379 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184544 -3.3184544 -3.3133489 -3.3133489 -3.3044859 :EIG00006: -3.3033381 -1.6915809 -1.6741408 -0.7679649 -0.6603545 :EIG00011: -0.5032603 -0.5032603 -0.4785542 -0.4682357 -0.4682357 :EIG00016: -0.3798544 -0.2202831 -0.1125407 0.2689640 0.3086063 :EIG00021: 0.3145906 0.3305635 0.3305635 0.3436452 0.3436452 :EIG00026: 0.3573118 0.4010167 0.4065052 0.4065052 0.4521189 :EIG00031: 0.4521189 0.5173661 0.5504910 0.5811323 0.5853214 :EIG00036: 0.5853214 0.6052580 0.7367580 0.7877162 0.8007707 :EIG00041: 0.8007707 0.8123963 0.8751637 0.8800378 0.8892183 :EIG00046: 0.8892183 0.8987396 0.8987396 0.9005522 0.9022103 :EIG00051: 0.9105671 0.9105671 0.9147653 0.9193571 0.9239219 :EIG00056: 0.9239219 0.9549919 0.9734137 1.0000207 1.0323325 :EIG00061: 1.0556842 1.0892286 1.1239490 1.1239490 1.1247454 :EIG00066: 1.1299474 1.1299474 1.2249109 1.2980921 1.2980921 :EIG00071: 1.3101698 1.3895586 1.4508596 1.4508596 1.4802650 :EIG00076: 1.5034443 1.5182925 1.5730336 1.6779815 1.6779815 :EIG00081: 1.7019846 1.7509113 1.7509113 1.9063534 1.9476768 :EIG00086: 1.9476768 1.9626678 1.9910148 1.9910148 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383749 0.448832 2.00000000 :BAN00029: 29 0.401040 0.452662 2.00000000 :BAN00030: 30 0.424905 0.463047 2.00000000 :BAN00031: 31 0.452119 0.478154 2.00000000 :BAN00032: 32 0.464743 0.523286 2.00000000 :BAN00033: 33 0.491726 0.550491 2.00000000 :BAN00034: 34 0.493252 0.585757 1.99841726 :BAN00035: 35 0.521428 0.585757 1.99692428 :BAN00036: 36 0.530673 0.599486 1.77805062 :BAN00037: 37 0.550791 0.708152 0.12100070 :BAN00038: 38 0.552301 0.738343 0.10560714 :BAN00039: 39 0.627902 0.788816 0.00000000 :BAN00040: 40 0.628326 0.800771 0.00000000 :BAN00041: 41 0.791757 0.876771 0.00000000 :BAN00042: 42 0.812396 0.877979 0.00000000 :BAN00043: 43 0.856616 0.883987 0.00000000 Energy to separate low and high energystates: 0.16508 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08392 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65424 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868845 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1103 0.0246 2.0965 4.2799 0.0000 1.2492 1.2983 1.0860 2.4768 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3172 0.4112 6.0199 0.5064 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.704174 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906742 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1472 0.0178 -0.3348 0.0014 -1.4308 0.0004 -1.9312 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4127 1.6703 0.4121 0.0969 0.5001 0.0098 0.5074 :VZZ002: EFG INSIDE SPHERE 2 = -0.372103 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418900 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.304246 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446312 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3483 0.3604 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.114934 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 72.000001 :SUM : SUM OF EIGENVALUES = -40.382079461 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1440782137 = 26.1081110328 sum_i Sigma_oo(i)*n(i)/2= 81.5068557942 *n/2= 81.4363008477 :EORB -0.63094514503 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212460862 Ry :2S 001: 2S -59.140053396 Ry :2PP001: 2P* -50.842000045 Ry :2P 001: 2P -49.924598757 Ry :3S 001: 3S -5.805353903 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.434 0.000 0.000 -399.434 :1S 002: 1S -152.080547880 Ry :2S 002: 2S -11.709707196 Ry :2PP002: 2P* -8.115081353 Ry :2P 002: 2P -8.047765909 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507904669 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.673 0.000 0.000 -792.673 :1S 004: 1S -2844.632029086 Ry :2S 004: 2S -451.616222884 Ry :2PP004: 2P* -425.830524115 Ry :2P 004: 2P -395.465173755 Ry :3S 004: 3S -95.621135376 Ry :3PP004: 3P* -84.755172296 Ry :3P 004: 3P -78.836691390 Ry :3DD004: 3D* -59.814841630 Ry :3D 004: 3D -58.548684400 Ry :4S 004: 4S -18.327281145 Ry :4PP004: 4P* -14.330492368 Ry :4P 004: 4P -13.072755175 Ry :4DD004: 4D* -6.524414744 Ry :4D 004: 4D -6.306312014 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199337 0.000000 14883.120085 14889.319421 :RTO002: 2 12.229254 0.000000 2355.950659 2368.179913 :RTO003: 3 15.205300 0.000000 304.047029 319.252328 :RTO004: 4 321.399059 0.000000 350518.774544 350840.173603 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183742 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8673193 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058116 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188997 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435082 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7299528 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669935 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056212 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189110 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434979 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007120 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001719 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000096 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000223 :DIS : CHARGE DISTANCE ( 0.0007120 for atom 1 spin 1) 0.0002289 :BIG check (qbig,qrms,qtot) 0.237D-03 0.259D-03 0.229D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73703 DISTAN 0.0001274 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001753 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 418 :INFO : Reduction 0.9935 Expected 0.0743 Next 0.0721 All 0.9971 :INFO : Bounds 0.603D-01 0.200D+00 0.139D+01 0.603D-01 :DIRM : MEMORY 8/8 RESCALE 3.714 RED 0.993 PRED 0.074 NEXT 0.072 :INFO : DMIXM and Projections 0.603D-01 0.721D-01 :DIRP : |BROYD|= 0.366D-04 |PRATT|= 0.107D-03 ANGLE= 29.1 DEGREES :DIRB : |BROYD|= 0.720D-04 |PRATT|= 0.456D-03 ANGLE= 58.4 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7299383 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669958 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056242 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189123 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434985 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.540481 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.689 0.000 0.000 48.689 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.683 0.000 0.000 127.683 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.689 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.683 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.689000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.683000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE814:814. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51524E+00 :EFG001: EFG = 1.58136 *10**21 V / m**2 V20 TOT/SRF= 1.36950 -0.07423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79068 0.00000 0.00000 -0.79068 0.00000 0.00000 0.00000 -0.79068 0.00000 0.00000 -0.79068 0.00000 0.00000 0.00000 1.58136 0.00000 0.00000 1.58136 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.47323 *10**21 V / m**2 V20 TOT/SRF= -0.40983 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23662 0.00000 0.00000 0.23662 0.00000 0.00000 0.00000 0.23662 0.00000 0.00000 0.23662 0.00000 0.00000 0.00000 -0.47323 0.00000 0.00000 -0.47323 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66615E+00 :EFG003: EFG = 1.22555 *10**21 V / m**2 V20 TOT/SRF= 1.06135 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61277 0.00000 0.00000 -0.61277 0.00000 0.00000 0.00000 -0.61277 0.00000 0.00000 -0.61277 0.00000 0.00000 0.00000 1.22555 0.00000 0.00000 1.22555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10414E+00 :EFG004: EFG = 1.11151 *10**21 V / m**2 V20 TOT/SRF= 0.96260 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55576 0.00000 0.00000 -0.55576 0.00000 0.00000 0.00000 -0.55576 0.00000 0.00000 -0.55576 0.00000 0.00000 0.00000 1.11151 0.00000 0.00000 1.11151 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.136 0.000 0.000 448.136 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.247 0.000 0.000 920.247 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679233E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679233E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814649E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814649E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748462E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748462E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125593E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125593E-02 :DEN : DENSITY INTEGRALS = -15949.673938 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22502 -0.39645 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61766 0.22502 -0.84268 v5,v5c,v5x -1.21093 -0.39645 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64520 v5,v5c,v5x 0.35859 1.00379 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184524 -3.3184524 -3.3133469 -3.3133469 -3.3044842 :EIG00006: -3.3033364 -1.6915804 -1.6741403 -0.7679633 -0.6603522 :EIG00011: -0.5032597 -0.5032597 -0.4785538 -0.4682353 -0.4682353 :EIG00016: -0.3798535 -0.2202831 -0.1125406 0.2689650 0.3086067 :EIG00021: 0.3145923 0.3305651 0.3305651 0.3436457 0.3436457 :EIG00026: 0.3573128 0.4010177 0.4065055 0.4065055 0.4521210 :EIG00031: 0.4521210 0.5173670 0.5504926 0.5811332 0.5853223 :EIG00036: 0.5853223 0.6052596 0.7367585 0.7877164 0.8007714 :EIG00041: 0.8007714 0.8123965 0.8751647 0.8800386 0.8892190 :EIG00046: 0.8892190 0.8987401 0.8987401 0.9005528 0.9022109 :EIG00051: 0.9105677 0.9105677 0.9147653 0.9193579 0.9239227 :EIG00056: 0.9239227 0.9549922 0.9734143 1.0000213 1.0323330 :EIG00061: 1.0556846 1.0892288 1.1239492 1.1239492 1.1247461 :EIG00066: 1.1299477 1.1299477 1.2249116 1.2980926 1.2980926 :EIG00071: 1.3101704 1.3895587 1.4508598 1.4508598 1.4802651 :EIG00076: 1.5034439 1.5182928 1.5730340 1.6779816 1.6779816 :EIG00081: 1.7019846 1.7509120 1.7509120 1.9063534 1.9476772 :EIG00086: 1.9476772 1.9626680 1.9910146 1.9910146 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383751 0.448832 2.00000000 :BAN00029: 29 0.401041 0.452663 2.00000000 :BAN00030: 30 0.424907 0.463048 2.00000000 :BAN00031: 31 0.452121 0.478155 2.00000000 :BAN00032: 32 0.464744 0.523287 2.00000000 :BAN00033: 33 0.491727 0.550493 2.00000000 :BAN00034: 34 0.493253 0.585758 1.99841727 :BAN00035: 35 0.521429 0.585758 1.99692440 :BAN00036: 36 0.530674 0.599487 1.77804868 :BAN00037: 37 0.550792 0.708153 0.12100158 :BAN00038: 38 0.552302 0.738344 0.10560806 :BAN00039: 39 0.627903 0.788816 0.00000000 :BAN00040: 40 0.628328 0.800771 0.00000000 :BAN00041: 41 0.791757 0.876772 0.00000000 :BAN00042: 42 0.812396 0.877980 0.00000000 :BAN00043: 43 0.856616 0.883987 0.00000000 Energy to separate low and high energystates: 0.16508 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08392 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65424 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868832 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1103 0.0246 2.0965 4.2799 0.0000 1.2492 1.2983 1.0860 2.4768 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3172 0.4112 6.0199 0.5064 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.704190 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906743 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1472 0.0178 -0.3348 0.0014 -1.4308 0.0004 -1.9312 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4127 1.6703 0.4121 0.0969 0.5001 0.0098 0.5074 :VZZ002: EFG INSIDE SPHERE 2 = -0.372072 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418895 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.304257 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446314 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3483 0.3604 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.114908 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.382008289 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1440782137 = 26.1081110328 sum_i Sigma_oo(i)*n(i)/2= 81.5068557942 *n/2= 81.4363008477 :EORB -0.63094514503 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212459083 Ry :2S 001: 2S -59.140050622 Ry :2PP001: 2P* -50.841997374 Ry :2P 001: 2P -49.924596077 Ry :3S 001: 3S -5.805351844 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.445 0.000 0.000 -399.445 :1S 002: 1S -152.080546691 Ry :2S 002: 2S -11.709705973 Ry :2PP002: 2P* -8.115080129 Ry :2P 002: 2P -8.047764686 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507900192 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.575 0.000 0.000 -792.575 :1S 004: 1S -2844.632028923 Ry :2S 004: 2S -451.616222524 Ry :2PP004: 2P* -425.830523800 Ry :2P 004: 2P -395.465173424 Ry :3S 004: 3S -95.621134654 Ry :3PP004: 3P* -84.755171591 Ry :3P 004: 3P -78.836690670 Ry :3DD004: 3D* -59.814840954 Ry :3D 004: 3D -58.548683719 Ry :4S 004: 4S -18.327280298 Ry :4PP004: 4P* -14.330491529 Ry :4P 004: 4P -13.072754341 Ry :4DD004: 4D* -6.524413934 Ry :4D 004: 4D -6.306311207 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199341 0.000000 14883.120067 14889.319408 :RTO002: 2 12.229247 0.000000 2355.950656 2368.179903 :RTO003: 3 15.205291 0.000000 304.047027 319.252318 :RTO004: 4 321.399064 0.000000 350518.774799 350840.173864 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7183941 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8673061 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058128 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188947 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435104 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7299383 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669958 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056242 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189123 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434985 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006957 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001702 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000132 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000208 :DIS : CHARGE DISTANCE ( 0.0006957 for atom 1 spin 1) 0.0002250 :BIG check (qbig,qrms,qtot) 0.232D-03 0.253D-03 0.225D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73704 DISTAN 0.0001250 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001712 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 419 :INFO : Reduction 0.9792 Expected 0.0721 Next 0.0656 All 0.9772 :INFO : Bounds 0.617D-01 0.200D+00 0.153D+01 0.617D-01 :DIRM : MEMORY 8/8 RESCALE 3.698 RED 0.979 PRED 0.072 NEXT 0.066 :INFO : DMIXM and Projections 0.617D-01 0.656D-01 :DIRP : |BROYD|= 0.127D-03 |PRATT|= 0.107D-03 ANGLE= 33.9 DEGREES :DIRB : |BROYD|= 0.219D-03 |PRATT|= 0.456D-03 ANGLE= 60.7 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7299029 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669995 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056345 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189128 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435017 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.540484 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.691 0.000 0.000 48.691 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.672 0.000 0.000 127.672 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.691 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.672 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.691000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.672000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE815:815. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51523E+00 :EFG001: EFG = 1.58218 *10**21 V / m**2 V20 TOT/SRF= 1.37021 -0.07423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79109 0.00000 0.00000 -0.79109 0.00000 0.00000 0.00000 -0.79109 0.00000 0.00000 -0.79109 0.00000 0.00000 0.00000 1.58218 0.00000 0.00000 1.58218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33861E+00 :EFG002: EFG = -0.47243 *10**21 V / m**2 V20 TOT/SRF= -0.40913 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23621 0.00000 0.00000 0.23621 0.00000 0.00000 0.00000 0.23621 0.00000 0.00000 0.23621 0.00000 0.00000 0.00000 -0.47243 0.00000 0.00000 -0.47243 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66615E+00 :EFG003: EFG = 1.22563 *10**21 V / m**2 V20 TOT/SRF= 1.06142 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61281 0.00000 0.00000 -0.61281 0.00000 0.00000 0.00000 -0.61281 0.00000 0.00000 -0.61281 0.00000 0.00000 0.00000 1.22563 0.00000 0.00000 1.22563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10414E+00 :EFG004: EFG = 1.11251 *10**21 V / m**2 V20 TOT/SRF= 0.96346 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55626 0.00000 0.00000 -0.55626 0.00000 0.00000 0.00000 -0.55626 0.00000 0.00000 -0.55626 0.00000 0.00000 0.00000 1.11251 0.00000 0.00000 1.11251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.161 0.000 0.000 448.161 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.019 0.000 0.000 920.019 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679976E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4679976E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814945E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2814945E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748483E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748483E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125574E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125574E-02 :DEN : DENSITY INTEGRALS = -15949.674691 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22502 -0.39645 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61766 0.22502 -0.84268 v5,v5c,v5x -1.21093 -0.39645 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64520 v5,v5c,v5x 0.35859 1.00379 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184492 -3.3184492 -3.3133437 -3.3133437 -3.3044833 :EIG00006: -3.3033356 -1.6915780 -1.6741380 -0.7679609 -0.6603494 :EIG00011: -0.5032577 -0.5032577 -0.4785518 -0.4682333 -0.4682333 :EIG00016: -0.3798514 -0.2202833 -0.1125401 0.2689663 0.3086069 :EIG00021: 0.3145945 0.3305673 0.3305673 0.3436458 0.3436458 :EIG00026: 0.3573140 0.4010186 0.4065055 0.4065055 0.4521237 :EIG00031: 0.4521237 0.5173671 0.5504950 0.5811340 0.5853226 :EIG00036: 0.5853226 0.6052619 0.7367594 0.7877172 0.8007725 :EIG00041: 0.8007725 0.8123978 0.8751665 0.8800422 0.8892222 :EIG00046: 0.8892222 0.8987430 0.8987430 0.9005558 0.9022138 :EIG00051: 0.9105709 0.9105709 0.9147656 0.9193614 0.9239261 :EIG00056: 0.9239261 0.9549936 0.9734168 1.0000234 1.0323348 :EIG00061: 1.0556865 1.0892291 1.1239499 1.1239499 1.1247475 :EIG00066: 1.1299487 1.1299487 1.2249128 1.2980940 1.2980940 :EIG00071: 1.3101712 1.3895594 1.4508604 1.4508604 1.4802651 :EIG00076: 1.5034431 1.5182933 1.5730354 1.6779814 1.6779814 :EIG00081: 1.7019846 1.7509136 1.7509136 1.9063534 1.9476781 :EIG00086: 1.9476781 1.9626680 1.9910144 1.9910144 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383753 0.448832 2.00000000 :BAN00029: 29 0.401042 0.452665 2.00000000 :BAN00030: 30 0.424909 0.463049 2.00000000 :BAN00031: 31 0.452124 0.478156 2.00000000 :BAN00032: 32 0.464744 0.523287 2.00000000 :BAN00033: 33 0.491729 0.550495 2.00000000 :BAN00034: 34 0.493254 0.585758 1.99841800 :BAN00035: 35 0.521431 0.585758 1.99692637 :BAN00036: 36 0.530675 0.599488 1.77804688 :BAN00037: 37 0.550793 0.708154 0.12100127 :BAN00038: 38 0.552303 0.738345 0.10560747 :BAN00039: 39 0.627905 0.788818 0.00000000 :BAN00040: 40 0.628329 0.800773 0.00000000 :BAN00041: 41 0.791759 0.876775 0.00000000 :BAN00042: 42 0.812398 0.877983 0.00000000 :BAN00043: 43 0.856618 0.883990 0.00000000 Energy to separate low and high energystates: 0.16508 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08392 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65425 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868825 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1103 0.0246 2.0965 4.2799 0.0000 1.2492 1.2983 1.0860 2.4768 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3172 0.4112 6.0199 0.5064 0.0196 0.4428 :VZZ001: EFG INSIDE SPHERE 1 = 1.703627 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906741 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1472 0.0178 -0.3348 0.0014 -1.4308 0.0004 -1.9312 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4127 1.6703 0.4121 0.0969 0.5001 0.0098 0.5074 :VZZ002: EFG INSIDE SPHERE 2 = -0.372028 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418892 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3698 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.304263 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446313 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3483 0.3604 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.114896 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.381893880 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1440782137 = 26.1081110328 sum_i Sigma_oo(i)*n(i)/2= 81.5068557942 *n/2= 81.4363008477 :EORB -0.63094514503 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212457046 Ry :2S 001: 2S -59.140046353 Ry :2PP001: 2P* -50.841993347 Ry :2P 001: 2P -49.924592030 Ry :3S 001: 3S -5.805349092 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.465 0.000 0.000 -399.465 :1S 002: 1S -152.080541151 Ry :2S 002: 2S -11.709701168 Ry :2PP002: 2P* -8.115075253 Ry :2P 002: 2P -8.047759814 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507896103 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.370 0.000 0.000 -792.370 :1S 004: 1S -2844.632024054 Ry :2S 004: 2S -451.616217518 Ry :2PP004: 2P* -425.830518821 Ry :2P 004: 2P -395.465168436 Ry :3S 004: 3S -95.621129510 Ry :3PP004: 3P* -84.755166449 Ry :3P 004: 3P -78.836685533 Ry :3DD004: 3D* -59.814835819 Ry :3D 004: 3D -58.548678584 Ry :4S 004: 4S -18.327275794 Ry :4PP004: 4P* -14.330487084 Ry :4P 004: 4P -13.072749967 Ry :4DD004: 4D* -6.524409727 Ry :4D 004: 4D -6.306307026 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199366 0.000000 14883.119987 14889.319352 :RTO002: 2 12.229223 0.000000 2355.950669 2368.179892 :RTO003: 3 15.205287 0.000000 304.047026 319.252312 :RTO004: 4 321.398974 0.000000 350518.775177 350840.174151 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7184211 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8672990 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058100 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188921 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435093 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7299029 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669995 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056345 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189128 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435017 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006705 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001583 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000157 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000172 :DIS : CHARGE DISTANCE ( 0.0006705 for atom 1 spin 1) 0.0002154 :BIG check (qbig,qrms,qtot) 0.223D-03 0.244D-03 0.215D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73713 DISTAN 0.0001168 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001652 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 420 :INFO : Reduction 0.9496 Expected 0.0656 Next 0.2006 All 0.9629 :INFO : Bounds 0.641D-01 0.200D+00 0.498D+00 0.641D-01 :DIRM : MEMORY 8/8 RESCALE 3.916 RED 0.950 PRED 0.066 NEXT 0.201 :INFO : DMIXM and Projections 0.641D-01 0.201D+00 :DIRP : |BROYD|= 0.176D-02 |PRATT|= 0.110D-03 ANGLE= 29.5 DEGREES :DIRB : |BROYD|= 0.297D-02 |PRATT|= 0.457D-03 ANGLE= 46.1 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7293993 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670520 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058024 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189130 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435330 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.540483 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.696 0.000 0.000 48.696 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.649 0.000 0.000 127.649 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.696 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.649 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.696000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.649000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE816:816. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51515E+00 :EFG001: EFG = 1.58133 *10**21 V / m**2 V20 TOT/SRF= 1.36947 -0.07436 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79066 0.00000 0.00000 -0.79066 0.00000 0.00000 0.00000 -0.79066 0.00000 0.00000 -0.79066 0.00000 0.00000 0.00000 1.58133 0.00000 0.00000 1.58133 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.45943 *10**21 V / m**2 V20 TOT/SRF= -0.39788 -0.05023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22972 0.00000 0.00000 0.22972 0.00000 0.00000 0.00000 0.22972 0.00000 0.00000 0.22972 0.00000 0.00000 0.00000 -0.45943 0.00000 0.00000 -0.45943 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66617E+00 :EFG003: EFG = 1.22723 *10**21 V / m**2 V20 TOT/SRF= 1.06282 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61362 0.00000 0.00000 -0.61362 0.00000 0.00000 0.00000 -0.61362 0.00000 0.00000 -0.61362 0.00000 0.00000 0.00000 1.22723 0.00000 0.00000 1.22723 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10415E+00 :EFG004: EFG = 1.12833 *10**21 V / m**2 V20 TOT/SRF= 0.97716 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56417 0.00000 0.00000 -0.56417 0.00000 0.00000 0.00000 -0.56417 0.00000 0.00000 -0.56417 0.00000 0.00000 0.00000 1.12833 0.00000 0.00000 1.12833 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.708 0.000 0.000 448.708 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.091 0.000 0.000 918.091 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4690676E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4690676E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818019E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818019E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748777E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748777E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125375E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125375E-02 :DEN : DENSITY INTEGRALS = -15949.684614 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22504 -0.39649 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61763 0.22504 -0.84268 v5,v5c,v5x -1.21097 -0.39649 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35857 1.00376 -0.64519 v5,v5c,v5x 0.35857 1.00376 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183861 -3.3183861 -3.3132801 -3.3132801 -3.3044073 :EIG00006: -3.3032594 -1.6915554 -1.6741156 -0.7679413 -0.6603276 :EIG00011: -0.5032370 -0.5032370 -0.4785329 -0.4682131 -0.4682131 :EIG00016: -0.3798330 -0.2202854 -0.1125262 0.2689801 0.3086258 :EIG00021: 0.3146129 0.3305861 0.3305861 0.3436667 0.3436667 :EIG00026: 0.3573259 0.4010365 0.4065157 0.4065157 0.4521475 :EIG00031: 0.4521475 0.5174102 0.5505361 0.5811779 0.5853532 :EIG00036: 0.5853532 0.6053050 0.7367750 0.7877387 0.8008114 :EIG00041: 0.8008114 0.8124160 0.8751956 0.8800741 0.8892524 :EIG00046: 0.8892524 0.8987700 0.8987700 0.9005846 0.9022427 :EIG00051: 0.9106001 0.9106001 0.9147700 0.9193942 0.9239581 :EIG00056: 0.9239581 0.9550112 0.9734420 1.0000465 1.0323556 :EIG00061: 1.0557061 1.0892345 1.1239571 1.1239571 1.1247684 :EIG00066: 1.1299563 1.1299563 1.2249306 1.2981125 1.2981125 :EIG00071: 1.3101841 1.3895685 1.4508671 1.4508671 1.4802731 :EIG00076: 1.5034378 1.5183061 1.5730513 1.6779800 1.6779800 :EIG00081: 1.7019828 1.7509322 1.7509322 1.9063600 1.9476933 :EIG00086: 1.9476933 1.9626685 1.9910134 1.9910134 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383773 0.448839 2.00000000 :BAN00029: 29 0.401060 0.452682 2.00000000 :BAN00030: 30 0.424933 0.463082 2.00000000 :BAN00031: 31 0.452148 0.478184 2.00000000 :BAN00032: 32 0.464776 0.523331 2.00000000 :BAN00033: 33 0.491765 0.550536 2.00000000 :BAN00034: 34 0.493290 0.585787 1.99843167 :BAN00035: 35 0.521469 0.585787 1.99696154 :BAN00036: 36 0.530719 0.599529 1.77787374 :BAN00037: 37 0.550815 0.708188 0.12106229 :BAN00038: 38 0.552330 0.738363 0.10567076 :BAN00039: 39 0.627948 0.788850 0.00000000 :BAN00040: 40 0.628372 0.800811 0.00000000 :BAN00041: 41 0.791797 0.876806 0.00000000 :BAN00042: 42 0.812416 0.878012 0.00000000 :BAN00043: 43 0.856643 0.884020 0.00000000 Energy to separate low and high energystates: 0.16507 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08396 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65428 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868549 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3765 6.1100 0.0246 2.0965 4.2800 0.0000 1.2491 1.2983 1.0859 2.4767 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2707 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3172 0.4112 6.0196 0.5065 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.708738 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906725 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1245 0.0000 0.0166 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4127 1.6702 0.4121 0.0969 0.5002 0.0098 0.5074 :VZZ002: EFG INSIDE SPHERE 2 = -0.371228 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418892 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3698 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.304223 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446328 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3483 0.3605 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.115766 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.379829174 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1440782137 = 26.1081110328 sum_i Sigma_oo(i)*n(i)/2= 81.5068557942 *n/2= 81.4363008477 :EORB -0.63094514503 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212362543 Ry :2S 001: 2S -59.139921227 Ry :2PP001: 2P* -50.841871009 Ry :2P 001: 2P -49.924469472 Ry :3S 001: 3S -5.805274430 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.841 0.000 0.000 -399.841 :1S 002: 1S -152.080438654 Ry :2S 002: 2S -11.709613123 Ry :2PP002: 2P* -8.114985877 Ry :2P 002: 2P -8.047670522 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507863097 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.569 0.000 0.000 -790.569 :1S 004: 1S -2844.631996619 Ry :2S 004: 2S -451.616185821 Ry :2PP004: 2P* -425.830488011 Ry :2P 004: 2P -395.465137309 Ry :3S 004: 3S -95.621091099 Ry :3PP004: 3P* -84.755128337 Ry :3P 004: 3P -78.836647177 Ry :3DD004: 3D* -59.814798228 Ry :3D 004: 3D -58.548640891 Ry :4S 004: 4S -18.327237511 Ry :4PP004: 4P* -14.330449199 Ry :4P 004: 4P -13.072712490 Ry :4DD004: 4D* -6.524373392 Ry :4D 004: 4D -6.306270847 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199729 0.000000 14883.118318 14889.318047 :RTO002: 2 12.228802 0.000000 2355.950777 2368.179578 :RTO003: 3 15.205264 0.000000 304.047019 319.252283 :RTO004: 4 321.398308 0.000000 350518.781255 350840.179563 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7189741 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670230 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057941 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188923 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435242 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7293993 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670520 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058024 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189130 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435330 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001096 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000123 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000235 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000197 :DIS : CHARGE DISTANCE ( 0.0001096 for atom 1 spin 1) 0.0000413 :BIG check (qbig,qrms,qtot) 0.365D-04 0.405D-04 0.413D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73822 DISTAN 0.0000544 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0000299 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 421 :INFO : Reduction 0.3534 Expected 0.2006 Next 0.8076 All 0.2052 :INFO : Bounds 0.128D+00 0.200D+00 0.124D+00 0.124D+00 :DIRM : MEMORY 8/8 RESCALE 3.632 RED 0.353 PRED 0.201 NEXT 0.808 :INFO : DMIXM and Projections 0.124D+00 0.808D+00 :DIRP : |BROYD|= 0.245D-03 |PRATT|= 0.919D-04 ANGLE= 45.2 DEGREES :DIRB : |BROYD|= 0.462D-03 |PRATT|= 0.181D-03 ANGLE= 45.5 DEGREES MSEC1 MIXING SCHEME WITH 0.124 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7293908 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670444 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058162 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189090 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435350 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.540424 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.867 0.000 0.000 48.867 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.522 0.000 0.000 127.522 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.867 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.522 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.867000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.522000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE817:817. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51514E+00 :EFG001: EFG = 1.57985 *10**21 V / m**2 V20 TOT/SRF= 1.36819 -0.07439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78993 0.00000 0.00000 -0.78993 0.00000 0.00000 0.00000 -0.78993 0.00000 0.00000 -0.78993 0.00000 0.00000 0.00000 1.57985 0.00000 0.00000 1.57985 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.46077 *10**21 V / m**2 V20 TOT/SRF= -0.39903 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23038 0.00000 0.00000 0.23038 0.00000 0.00000 0.00000 0.23038 0.00000 0.00000 0.23038 0.00000 0.00000 0.00000 -0.46077 0.00000 0.00000 -0.46077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66617E+00 :EFG003: EFG = 1.22710 *10**21 V / m**2 V20 TOT/SRF= 1.06270 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61355 0.00000 0.00000 -0.61355 0.00000 0.00000 0.00000 -0.61355 0.00000 0.00000 -0.61355 0.00000 0.00000 0.00000 1.22710 0.00000 0.00000 1.22710 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10415E+00 :EFG004: EFG = 1.12828 *10**21 V / m**2 V20 TOT/SRF= 0.97712 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56414 0.00000 0.00000 -0.56414 0.00000 0.00000 0.00000 -0.56414 0.00000 0.00000 -0.56414 0.00000 0.00000 0.00000 1.12828 0.00000 0.00000 1.12828 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.793 0.000 0.000 448.793 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.266 0.000 0.000 918.266 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692958E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692958E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817477E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817477E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748699E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748699E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125355E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125355E-02 :DEN : DENSITY INTEGRALS = -15949.685411 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22505 -0.39651 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61763 0.22505 -0.84268 v5,v5c,v5x -1.21098 -0.39651 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35857 1.00376 -0.64518 v5,v5c,v5x 0.35857 1.00376 -0.64518 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183826 -3.3183826 -3.3132765 -3.3132765 -3.3044010 :EIG00006: -3.3032531 -1.6915522 -1.6741124 -0.7679413 -0.6603292 :EIG00011: -0.5032342 -0.5032342 -0.4785300 -0.4682101 -0.4682101 :EIG00016: -0.3798318 -0.2202868 -0.1125257 0.2689801 0.3086274 :EIG00021: 0.3146126 0.3305857 0.3305857 0.3436673 0.3436673 :EIG00026: 0.3573254 0.4010356 0.4065152 0.4065152 0.4521465 :EIG00031: 0.4521465 0.5174140 0.5505373 0.5811820 0.5853548 :EIG00036: 0.5853548 0.6053065 0.7367765 0.7877411 0.8008145 :EIG00041: 0.8008145 0.8124187 0.8751969 0.8800772 0.8892557 :EIG00046: 0.8892557 0.8987732 0.8987732 0.9005881 0.9022458 :EIG00051: 0.9106035 0.9106035 0.9147710 0.9193975 0.9239616 :EIG00056: 0.9239616 0.9550141 0.9734441 1.0000488 1.0323579 :EIG00061: 1.0557090 1.0892342 1.1239575 1.1239575 1.1247707 :EIG00066: 1.1299566 1.1299566 1.2249321 1.2981137 1.2981137 :EIG00071: 1.3101848 1.3895694 1.4508675 1.4508675 1.4802736 :EIG00076: 1.5034374 1.5183079 1.5730535 1.6779792 1.6779792 :EIG00081: 1.7019817 1.7509332 1.7509332 1.9063617 1.9476947 :EIG00086: 1.9476947 1.9626691 1.9910133 1.9910133 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383773 0.448838 2.00000000 :BAN00029: 29 0.401059 0.452681 2.00000000 :BAN00030: 30 0.424933 0.463084 2.00000000 :BAN00031: 31 0.452147 0.478185 2.00000000 :BAN00032: 32 0.464778 0.523335 2.00000000 :BAN00033: 33 0.491768 0.550537 2.00000000 :BAN00034: 34 0.493292 0.585789 1.99843419 :BAN00035: 35 0.521471 0.585789 1.99696778 :BAN00036: 36 0.530721 0.599533 1.77784342 :BAN00037: 37 0.550816 0.708191 0.12106941 :BAN00038: 38 0.552331 0.738364 0.10567791 :BAN00039: 39 0.627950 0.788853 0.00000000 :BAN00040: 40 0.628374 0.800815 0.00000000 :BAN00041: 41 0.791801 0.876809 0.00000000 :BAN00042: 42 0.812419 0.878015 0.00000000 :BAN00043: 43 0.856646 0.884023 0.00000000 Energy to separate low and high energystates: 0.16507 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08397 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65429 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869908 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3764 6.1115 0.0246 2.0965 4.2799 0.0000 1.2477 1.2993 1.0866 2.4778 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2707 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4010 0.3171 0.4109 6.0211 0.5063 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.781119 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906283 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6876 0.0984 0.0102 0.5634 1.1242 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4130 1.6698 0.4121 0.0970 0.5000 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.373621 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418839 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3114 0.3253 0.0161 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.302258 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446166 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3568 0.2882 0.3481 0.3604 0.3465 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.113391 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.381476718 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1377529383 = 26.1070569476 sum_i Sigma_oo(i)*n(i)/2= 81.5003287532 *n/2= 81.4734641056 :EORB -0.63733784207 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212345409 Ry :2S 001: 2S -59.139904207 Ry :2PP001: 2P* -50.841853737 Ry :2P 001: 2P -49.924452227 Ry :3S 001: 3S -5.805269159 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.899 0.000 0.000 -399.899 :1S 002: 1S -152.080429853 Ry :2S 002: 2S -11.709605761 Ry :2PP002: 2P* -8.114978370 Ry :2P 002: 2P -8.047663024 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507870364 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.720 0.000 0.000 -790.720 :1S 004: 1S -2844.631996204 Ry :2S 004: 2S -451.616184924 Ry :2PP004: 2P* -425.830487238 Ry :2P 004: 2P -395.465136493 Ry :3S 004: 3S -95.621089063 Ry :3PP004: 3P* -84.755126355 Ry :3P 004: 3P -78.836645141 Ry :3DD004: 3D* -59.814796346 Ry :3D 004: 3D -58.548638989 Ry :4S 004: 4S -18.327234487 Ry :4PP004: 4P* -14.330446140 Ry :4P 004: 4P -13.072709377 Ry :4DD004: 4D* -6.524370207 Ry :4D 004: 4D -6.306267648 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197771 0.000000 14883.118222 14889.315993 :RTO002: 2 12.228279 0.000000 2355.950673 2368.178952 :RTO003: 3 15.205236 0.000000 304.047027 319.252263 :RTO004: 4 321.397778 0.000000 350518.781528 350840.179306 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7175732 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8683813 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9053523 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188387 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433620 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7293908 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670444 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058162 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189090 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435350 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010113 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004228 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000566 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001255 :DIS : CHARGE DISTANCE ( 0.0010113 for atom 1 spin 1) 0.0004041 :BIG check (qbig,qrms,qtot) 0.337D-03 0.391D-03 0.404D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73809 DISTAN 0.0001847 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002739 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 422 :INFO : Reduction 6.8999 Expected 0.8076 Next 0.1041 All 8.0534 :INFO : Bounds 0.619D-01 0.200D+00 0.961D+00 0.619D-01 :DIRM : MEMORY 8/8 RESCALE 3.652 RED 6.900 PRED 0.808 NEXT 0.104 :INFO : DMIXM and Projections 0.619D-01 0.104D+00 :DIRP : |BROYD|= 0.130D-03 |PRATT|= 0.157D-03 ANGLE= 106.2 DEGREES :DIRB : |BROYD|= 0.230D-03 |PRATT|= 0.728D-03 ANGLE= 82.2 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7293779 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670497 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058175 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189089 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435349 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548573 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.894 0.000 0.000 48.894 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.546 0.000 0.000 127.546 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.894 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.546 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.894000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.546000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE818:818. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51514E+00 :EFG001: EFG = 1.58045 *10**21 V / m**2 V20 TOT/SRF= 1.36871 -0.07439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79023 0.00000 0.00000 -0.79023 0.00000 0.00000 0.00000 -0.79023 0.00000 0.00000 -0.79023 0.00000 0.00000 0.00000 1.58045 0.00000 0.00000 1.58045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.45949 *10**21 V / m**2 V20 TOT/SRF= -0.39793 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.22975 0.00000 0.00000 0.22975 0.00000 0.00000 0.00000 0.22975 0.00000 0.00000 0.22975 0.00000 0.00000 0.00000 -0.45949 0.00000 0.00000 -0.45949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66617E+00 :EFG003: EFG = 1.22729 *10**21 V / m**2 V20 TOT/SRF= 1.06286 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61364 0.00000 0.00000 -0.61364 0.00000 0.00000 0.00000 -0.61364 0.00000 0.00000 -0.61364 0.00000 0.00000 0.00000 1.22729 0.00000 0.00000 1.22729 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10415E+00 :EFG004: EFG = 1.12902 *10**21 V / m**2 V20 TOT/SRF= 0.97776 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56451 0.00000 0.00000 -0.56451 0.00000 0.00000 0.00000 -0.56451 0.00000 0.00000 -0.56451 0.00000 0.00000 0.00000 1.12902 0.00000 0.00000 1.12902 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.816 0.000 0.000 448.816 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.209 0.000 0.000 918.209 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692278E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692278E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817887E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817887E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748754E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748754E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125362E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125362E-02 :DEN : DENSITY INTEGRALS = -15949.685127 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22504 -0.39651 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61763 0.22504 -0.84268 v5,v5c,v5x -1.21098 -0.39651 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35857 1.00376 -0.64518 v5,v5c,v5x 0.35857 1.00376 -0.64518 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183834 -3.3183834 -3.3132773 -3.3132773 -3.3044024 :EIG00006: -3.3032545 -1.6915530 -1.6741131 -0.7679419 -0.6603297 :EIG00011: -0.5032348 -0.5032348 -0.4785309 -0.4682107 -0.4682107 :EIG00016: -0.3798325 -0.2202868 -0.1125254 0.2689798 0.3086274 :EIG00021: 0.3146121 0.3305854 0.3305854 0.3436671 0.3436671 :EIG00026: 0.3573250 0.4010350 0.4065151 0.4065151 0.4521461 :EIG00031: 0.4521461 0.5174129 0.5505367 0.5811815 0.5853541 :EIG00036: 0.5853541 0.6053058 0.7367765 0.7877408 0.8008144 :EIG00041: 0.8008144 0.8124182 0.8751962 0.8800762 0.8892548 :EIG00046: 0.8892548 0.8987723 0.8987723 0.9005872 0.9022452 :EIG00051: 0.9106024 0.9106024 0.9147704 0.9193966 0.9239606 :EIG00056: 0.9239606 0.9550138 0.9734432 1.0000486 1.0323571 :EIG00061: 1.0557085 1.0892341 1.1239574 1.1239574 1.1247705 :EIG00066: 1.1299562 1.1299562 1.2249316 1.2981137 1.2981137 :EIG00071: 1.3101846 1.3895692 1.4508675 1.4508675 1.4802733 :EIG00076: 1.5034374 1.5183078 1.5730533 1.6779790 1.6779790 :EIG00081: 1.7019813 1.7509332 1.7509332 1.9063612 1.9476947 :EIG00086: 1.9476947 1.9626684 1.9910131 1.9910131 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383773 0.448837 2.00000000 :BAN00029: 29 0.401059 0.452680 2.00000000 :BAN00030: 30 0.424933 0.463083 2.00000000 :BAN00031: 31 0.452146 0.478184 2.00000000 :BAN00032: 32 0.464777 0.523334 2.00000000 :BAN00033: 33 0.491768 0.550537 2.00000000 :BAN00034: 34 0.493291 0.585788 1.99843489 :BAN00035: 35 0.521470 0.585788 1.99696939 :BAN00036: 36 0.530721 0.599533 1.77785060 :BAN00037: 37 0.550816 0.708191 0.12106981 :BAN00038: 38 0.552331 0.738364 0.10567784 :BAN00039: 39 0.627949 0.788853 0.00000000 :BAN00040: 40 0.628373 0.800814 0.00000000 :BAN00041: 41 0.791800 0.876808 0.00000000 :BAN00042: 42 0.812418 0.878014 0.00000000 :BAN00043: 43 0.856646 0.884022 0.00000000 Energy to separate low and high energystates: 0.16507 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08396 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65428 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869915 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3764 6.1115 0.0246 2.0965 4.2799 0.0000 1.2477 1.2993 1.0866 2.4778 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2707 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4010 0.3171 0.4109 6.0211 0.5063 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.780985 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906279 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6876 0.0984 0.0102 0.5634 1.1242 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4130 1.6698 0.4121 0.0970 0.5000 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.373610 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418838 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3114 0.3253 0.0161 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.302224 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446167 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3568 0.2882 0.3481 0.3604 0.3465 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.113567 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.381516380 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1377529383 = 26.1070569476 sum_i Sigma_oo(i)*n(i)/2= 81.5003287532 *n/2= 81.4734641056 :EORB -0.63733784207 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212352136 Ry :2S 001: 2S -59.139909244 Ry :2PP001: 2P* -50.841859059 Ry :2P 001: 2P -49.924457523 Ry :3S 001: 3S -5.805270260 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.920 0.000 0.000 -399.920 :1S 002: 1S -152.080428634 Ry :2S 002: 2S -11.709604716 Ry :2PP002: 2P* -8.114977319 Ry :2P 002: 2P -8.047661974 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507869496 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.665 0.000 0.000 -790.665 :1S 004: 1S -2844.631998745 Ry :2S 004: 2S -451.616187142 Ry :2PP004: 2P* -425.830489513 Ry :2P 004: 2P -395.465138747 Ry :3S 004: 3S -95.621090831 Ry :3PP004: 3P* -84.755128146 Ry :3P 004: 3P -78.836646907 Ry :3DD004: 3D* -59.814798173 Ry :3D 004: 3D -58.548640808 Ry :4S 004: 4S -18.327235736 Ry :4PP004: 4P* -14.330447384 Ry :4P 004: 4P -13.072710608 Ry :4DD004: 4D* -6.524371413 Ry :4D 004: 4D -6.306268849 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197775 0.000000 14883.118203 14889.315979 :RTO002: 2 12.228274 0.000000 2355.950727 2368.179000 :RTO003: 3 15.205234 0.000000 304.047025 319.252259 :RTO004: 4 321.397806 0.000000 350518.781870 350840.179675 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7175659 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8683887 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9053482 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188383 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433627 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7293779 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670497 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058175 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189089 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435349 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010145 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004278 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000570 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001255 :DIS : CHARGE DISTANCE ( 0.0010145 for atom 1 spin 1) 0.0004062 :BIG check (qbig,qrms,qtot) 0.338D-03 0.392D-03 0.406D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73819 DISTAN 0.0001876 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002746 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 423 :INFO : Reduction 1.0090 Expected 0.1041 Next 0.0719 All 1.0030 :INFO : Bounds 0.617D-01 0.200D+00 0.139D+01 0.617D-01 :DIRM : MEMORY 8/8 RESCALE 3.656 RED 1.009 PRED 0.104 NEXT 0.072 :INFO : DMIXM and Projections 0.617D-01 0.719D-01 :DIRP : |BROYD|= 0.468D-03 |PRATT|= 0.159D-03 ANGLE= 66.5 DEGREES :DIRB : |BROYD|= 0.816D-03 |PRATT|= 0.728D-03 ANGLE= 97.4 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7294432 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670279 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058051 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189116 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435338 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548573 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.896 0.000 0.000 48.896 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.544 0.000 0.000 127.544 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.896 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.544 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.896000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.544000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE819:819. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51514E+00 :EFG001: EFG = 1.57905 *10**21 V / m**2 V20 TOT/SRF= 1.36750 -0.07439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78953 0.00000 0.00000 -0.78953 0.00000 0.00000 0.00000 -0.78953 0.00000 0.00000 -0.78953 0.00000 0.00000 0.00000 1.57905 0.00000 0.00000 1.57905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.46423 *10**21 V / m**2 V20 TOT/SRF= -0.40204 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23212 0.00000 0.00000 0.23212 0.00000 0.00000 0.00000 0.23212 0.00000 0.00000 0.23212 0.00000 0.00000 0.00000 -0.46423 0.00000 0.00000 -0.46423 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66618E+00 :EFG003: EFG = 1.22657 *10**21 V / m**2 V20 TOT/SRF= 1.06224 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61329 0.00000 0.00000 -0.61329 0.00000 0.00000 0.00000 -0.61329 0.00000 0.00000 -0.61329 0.00000 0.00000 0.00000 1.22657 0.00000 0.00000 1.22657 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10415E+00 :EFG004: EFG = 1.12562 *10**21 V / m**2 V20 TOT/SRF= 0.97481 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56281 0.00000 0.00000 -0.56281 0.00000 0.00000 0.00000 -0.56281 0.00000 0.00000 -0.56281 0.00000 0.00000 0.00000 1.12562 0.00000 0.00000 1.12562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.683 0.000 0.000 448.683 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.372 0.000 0.000 918.372 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694086E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694086E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816428E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816428E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748552E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748552E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125353E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125353E-02 :DEN : DENSITY INTEGRALS = -15949.685956 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22505 -0.39652 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61762 0.22505 -0.84268 v5,v5c,v5x -1.21098 -0.39652 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35857 1.00376 -0.64519 v5,v5c,v5x 0.35857 1.00376 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183843 -3.3183843 -3.3132783 -3.3132783 -3.3044039 :EIG00006: -3.3032560 -1.6915502 -1.6741104 -0.7679381 -0.6603254 :EIG00011: -0.5032325 -0.5032325 -0.4785278 -0.4682085 -0.4682085 :EIG00016: -0.3798295 -0.2202869 -0.1125280 0.2689811 0.3086253 :EIG00021: 0.3146156 0.3305883 0.3305883 0.3436658 0.3436658 :EIG00026: 0.3573268 0.4010356 0.4065144 0.4065144 0.4521496 :EIG00031: 0.4521496 0.5174128 0.5505363 0.5811795 0.5853538 :EIG00036: 0.5853538 0.6053055 0.7367756 0.7877404 0.8008119 :EIG00041: 0.8008119 0.8124193 0.8751967 0.8800802 0.8892581 :EIG00046: 0.8892581 0.8987757 0.8987757 0.9005901 0.9022473 :EIG00051: 0.9106063 0.9106063 0.9147724 0.9193997 0.9239643 :EIG00056: 0.9239643 0.9550147 0.9734462 1.0000493 1.0323597 :EIG00061: 1.0557101 1.0892347 1.1239576 1.1239576 1.1247706 :EIG00066: 1.1299583 1.1299583 1.2249329 1.2981134 1.2981134 :EIG00071: 1.3101855 1.3895697 1.4508673 1.4508673 1.4802733 :EIG00076: 1.5034369 1.5183070 1.5730537 1.6779794 1.6779794 :EIG00081: 1.7019824 1.7509334 1.7509334 1.9063622 1.9476941 :EIG00086: 1.9476941 1.9626709 1.9910137 1.9910137 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383775 0.448838 2.00000000 :BAN00029: 29 0.401059 0.452683 2.00000000 :BAN00030: 30 0.424935 0.463083 2.00000000 :BAN00031: 31 0.452150 0.478184 2.00000000 :BAN00032: 32 0.464777 0.523334 2.00000000 :BAN00033: 33 0.491765 0.550536 2.00000000 :BAN00034: 34 0.493291 0.585788 1.99843262 :BAN00035: 35 0.521470 0.585788 1.99696394 :BAN00036: 36 0.530719 0.599531 1.77786360 :BAN00037: 37 0.550815 0.708189 0.12106548 :BAN00038: 38 0.552330 0.738363 0.10567436 :BAN00039: 39 0.627948 0.788852 0.00000000 :BAN00040: 40 0.628372 0.800812 0.00000000 :BAN00041: 41 0.791798 0.876811 0.00000000 :BAN00042: 42 0.812419 0.878017 0.00000000 :BAN00043: 43 0.856647 0.884025 0.00000000 Energy to separate low and high energystates: 0.16507 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08396 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65428 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869909 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3764 6.1115 0.0246 2.0965 4.2799 0.0000 1.2477 1.2993 1.0866 2.4778 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2707 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4010 0.3171 0.4109 6.0211 0.5063 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.780649 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906293 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6876 0.0984 0.0102 0.5634 1.1242 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4130 1.6698 0.4121 0.0970 0.5000 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.373729 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418832 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3114 0.3253 0.0161 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.302362 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446164 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3568 0.2882 0.3481 0.3604 0.3465 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.112868 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.381455506 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1377529383 = 26.1070569476 sum_i Sigma_oo(i)*n(i)/2= 81.5003287532 *n/2= 81.4734641056 :EORB -0.63733784207 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212334926 Ry :2S 001: 2S -59.139899361 Ry :2PP001: 2P* -50.841848061 Ry :2P 001: 2P -49.924446626 Ry :3S 001: 3S -5.805271470 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.805 0.000 0.000 -399.805 :1S 002: 1S -152.080437856 Ry :2S 002: 2S -11.709613126 Ry :2PP002: 2P* -8.114985775 Ry :2P 002: 2P -8.047670426 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507868095 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.836 0.000 0.000 -790.836 :1S 004: 1S -2844.631985758 Ry :2S 004: 2S -451.616176074 Ry :2PP004: 2P* -425.830478077 Ry :2P 004: 2P -395.465127445 Ry :3S 004: 3S -95.621082808 Ry :3PP004: 3P* -84.755119970 Ry :3P 004: 3P -78.836638889 Ry :3DD004: 3D* -59.814789747 Ry :3D 004: 3D -58.548632437 Ry :4S 004: 4S -18.327230828 Ry :4PP004: 4P* -14.330442518 Ry :4P 004: 4P -13.072705836 Ry :4DD004: 4D* -6.524366790 Ry :4D 004: 4D -6.306264256 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197750 0.000000 14883.118348 14889.316097 :RTO002: 2 12.228315 0.000000 2355.950537 2368.178851 :RTO003: 3 15.205230 0.000000 304.047031 319.252261 :RTO004: 4 321.397730 0.000000 350518.779964 350840.177694 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7175675 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8683831 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9053625 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188319 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433596 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7294432 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670279 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058051 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189116 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435338 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010293 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004033 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000646 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001256 :DIS : CHARGE DISTANCE ( 0.0010293 for atom 1 spin 1) 0.0004057 :BIG check (qbig,qrms,qtot) 0.343D-03 0.394D-03 0.406D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73781 DISTAN 0.0001751 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002779 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 424 :INFO : Reduction 0.9738 Expected 0.0719 Next 0.0718 All 1.0086 :INFO : Bounds 0.612D-01 0.200D+00 0.139D+01 0.612D-01 :DIRM : MEMORY 8/8 RESCALE 3.679 RED 0.974 PRED 0.072 NEXT 0.072 :INFO : DMIXM and Projections 0.612D-01 0.718D-01 :DIRP : |BROYD|= 0.254D-04 |PRATT|= 0.148D-03 ANGLE= 82.1 DEGREES :DIRB : |BROYD|= 0.378D-04 |PRATT|= 0.728D-03 ANGLE= 94.2 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7294426 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670275 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058048 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189126 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435338 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548575 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.878 0.000 0.000 48.878 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.536 0.000 0.000 127.536 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.878 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.536 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.878000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.536000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE820:820. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51514E+00 :EFG001: EFG = 1.57930 *10**21 V / m**2 V20 TOT/SRF= 1.36772 -0.07439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78965 0.00000 0.00000 -0.78965 0.00000 0.00000 0.00000 -0.78965 0.00000 0.00000 -0.78965 0.00000 0.00000 0.00000 1.57930 0.00000 0.00000 1.57930 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.46399 *10**21 V / m**2 V20 TOT/SRF= -0.40183 -0.05023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23200 0.00000 0.00000 0.23200 0.00000 0.00000 0.00000 0.23200 0.00000 0.00000 0.23200 0.00000 0.00000 0.00000 -0.46399 0.00000 0.00000 -0.46399 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66618E+00 :EFG003: EFG = 1.22658 *10**21 V / m**2 V20 TOT/SRF= 1.06225 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61329 0.00000 0.00000 -0.61329 0.00000 0.00000 0.00000 -0.61329 0.00000 0.00000 -0.61329 0.00000 0.00000 0.00000 1.22658 0.00000 0.00000 1.22658 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10415E+00 :EFG004: EFG = 1.12556 *10**21 V / m**2 V20 TOT/SRF= 0.97477 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56278 0.00000 0.00000 -0.56278 0.00000 0.00000 0.00000 -0.56278 0.00000 0.00000 -0.56278 0.00000 0.00000 0.00000 1.12556 0.00000 0.00000 1.12556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.661 0.000 0.000 448.661 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.327 0.000 0.000 918.327 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693968E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693968E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816498E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816498E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748556E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748556E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125357E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125357E-02 :DEN : DENSITY INTEGRALS = -15949.686124 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22505 -0.39652 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61762 0.22505 -0.84268 v5,v5c,v5x -1.21098 -0.39652 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35857 1.00376 -0.64519 v5,v5c,v5x 0.35857 1.00376 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183842 -3.3183842 -3.3132781 -3.3132781 -3.3044042 :EIG00006: -3.3032564 -1.6915498 -1.6741101 -0.7679371 -0.6603241 :EIG00011: -0.5032321 -0.5032321 -0.4785275 -0.4682082 -0.4682082 :EIG00016: -0.3798289 -0.2202869 -0.1125282 0.2689814 0.3086248 :EIG00021: 0.3146166 0.3305892 0.3305892 0.3436657 0.3436657 :EIG00026: 0.3573272 0.4010358 0.4065144 0.4065144 0.4521507 :EIG00031: 0.4521507 0.5174125 0.5505365 0.5811791 0.5853537 :EIG00036: 0.5853537 0.6053057 0.7367755 0.7877404 0.8008117 :EIG00041: 0.8008117 0.8124194 0.8751968 0.8800808 0.8892586 :EIG00046: 0.8892586 0.8987762 0.8987762 0.9005905 0.9022476 :EIG00051: 0.9106068 0.9106068 0.9147724 0.9194002 0.9239649 :EIG00056: 0.9239649 0.9550148 0.9734467 1.0000496 1.0323600 :EIG00061: 1.0557104 1.0892349 1.1239576 1.1239576 1.1247706 :EIG00066: 1.1299587 1.1299587 1.2249331 1.2981135 1.2981135 :EIG00071: 1.3101858 1.3895697 1.4508673 1.4508673 1.4802733 :EIG00076: 1.5034368 1.5183066 1.5730537 1.6779794 1.6779794 :EIG00081: 1.7019825 1.7509336 1.7509336 1.9063621 1.9476941 :EIG00086: 1.9476941 1.9626710 1.9910138 1.9910138 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383776 0.448839 2.00000000 :BAN00029: 29 0.401059 0.452684 2.00000000 :BAN00030: 30 0.424936 0.463083 2.00000000 :BAN00031: 31 0.452151 0.478184 2.00000000 :BAN00032: 32 0.464777 0.523334 2.00000000 :BAN00033: 33 0.491765 0.550536 2.00000000 :BAN00034: 34 0.493291 0.585788 1.99843229 :BAN00035: 35 0.521470 0.585788 1.99696317 :BAN00036: 36 0.530719 0.599530 1.77786669 :BAN00037: 37 0.550815 0.708189 0.12106443 :BAN00038: 38 0.552330 0.738363 0.10567342 :BAN00039: 39 0.627948 0.788851 0.00000000 :BAN00040: 40 0.628373 0.800812 0.00000000 :BAN00041: 41 0.791798 0.876812 0.00000000 :BAN00042: 42 0.812419 0.878017 0.00000000 :BAN00043: 43 0.856647 0.884025 0.00000000 Energy to separate low and high energystates: 0.16507 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08396 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65428 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869909 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3764 6.1115 0.0246 2.0965 4.2799 0.0000 1.2477 1.2993 1.0866 2.4778 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2707 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4010 0.3171 0.4109 6.0211 0.5063 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.780530 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906294 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6876 0.0984 0.0102 0.5634 1.1242 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4130 1.6698 0.4121 0.0970 0.5000 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.373766 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418829 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3114 0.3253 0.0161 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.302366 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446164 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3568 0.2882 0.3481 0.3604 0.3465 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.112850 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.381436429 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1377529383 = 26.1070569476 sum_i Sigma_oo(i)*n(i)/2= 81.5003287532 *n/2= 81.4734641056 :EORB -0.63733784207 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212334568 Ry :2S 001: 2S -59.139899226 Ry :2PP001: 2P* -50.841847901 Ry :2P 001: 2P -49.924446468 Ry :3S 001: 3S -5.805271502 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.786 0.000 0.000 -399.786 :1S 002: 1S -152.080437986 Ry :2S 002: 2S -11.709613510 Ry :2PP002: 2P* -8.114986140 Ry :2P 002: 2P -8.047670791 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507865913 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.798 0.000 0.000 -790.798 :1S 004: 1S -2844.631982969 Ry :2S 004: 2S -451.616173657 Ry :2PP004: 2P* -425.830475576 Ry :2P 004: 2P -395.465124973 Ry :3S 004: 3S -95.621081124 Ry :3PP004: 3P* -84.755118250 Ry :3P 004: 3P -78.836637207 Ry :3DD004: 3D* -59.814787964 Ry :3D 004: 3D -58.548630667 Ry :4S 004: 4S -18.327229913 Ry :4PP004: 4P* -14.330441626 Ry :4P 004: 4P -13.072704980 Ry :4DD004: 4D* -6.524365994 Ry :4D 004: 4D -6.306263472 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197750 0.000000 14883.118338 14889.316088 :RTO002: 2 12.228318 0.000000 2355.950541 2368.178859 :RTO003: 3 15.205226 0.000000 304.047030 319.252256 :RTO004: 4 321.397729 0.000000 350518.779673 350840.177402 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7175721 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8683823 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9053636 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188290 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433601 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7294426 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670275 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058048 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189126 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435338 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010290 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004020 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000680 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001249 :DIS : CHARGE DISTANCE ( 0.0010290 for atom 1 spin 1) 0.0004060 :BIG check (qbig,qrms,qtot) 0.343D-03 0.394D-03 0.406D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73782 DISTAN 0.0001746 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002778 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 425 :INFO : Reduction 0.9982 Expected 0.0718 Next 0.0713 All 0.9995 :INFO : Bounds 0.612D-01 0.200D+00 0.140D+01 0.612D-01 :DIRM : MEMORY 8/8 RESCALE 3.705 RED 0.998 PRED 0.072 NEXT 0.071 :INFO : DMIXM and Projections 0.612D-01 0.713D-01 :DIRP : |BROYD|= 0.560D-04 |PRATT|= 0.149D-03 ANGLE= 95.2 DEGREES :DIRB : |BROYD|= 0.818D-04 |PRATT|= 0.729D-03 ANGLE= 84.7 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7294401 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670276 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058064 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189117 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435343 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548574 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.875 0.000 0.000 48.875 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.529 0.000 0.000 127.529 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.875 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.529 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.875000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.529000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE821:821. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51514E+00 :EFG001: EFG = 1.57908 *10**21 V / m**2 V20 TOT/SRF= 1.36752 -0.07439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78954 0.00000 0.00000 -0.78954 0.00000 0.00000 0.00000 -0.78954 0.00000 0.00000 -0.78954 0.00000 0.00000 0.00000 1.57908 0.00000 0.00000 1.57908 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.46445 *10**21 V / m**2 V20 TOT/SRF= -0.40223 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23223 0.00000 0.00000 0.23223 0.00000 0.00000 0.00000 0.23223 0.00000 0.00000 0.23223 0.00000 0.00000 0.00000 -0.46445 0.00000 0.00000 -0.46445 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66618E+00 :EFG003: EFG = 1.22655 *10**21 V / m**2 V20 TOT/SRF= 1.06223 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61328 0.00000 0.00000 -0.61328 0.00000 0.00000 0.00000 -0.61328 0.00000 0.00000 -0.61328 0.00000 0.00000 0.00000 1.22655 0.00000 0.00000 1.22655 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10415E+00 :EFG004: EFG = 1.12565 *10**21 V / m**2 V20 TOT/SRF= 0.97484 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56283 0.00000 0.00000 -0.56283 0.00000 0.00000 0.00000 -0.56283 0.00000 0.00000 -0.56283 0.00000 0.00000 0.00000 1.12565 0.00000 0.00000 1.12565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.695 0.000 0.000 448.695 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.342 0.000 0.000 918.342 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694356E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694356E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816382E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816382E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748545E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748545E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125349E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125349E-02 :DEN : DENSITY INTEGRALS = -15949.686013 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22505 -0.39653 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61762 0.22505 -0.84268 v5,v5c,v5x -1.21099 -0.39653 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35857 1.00376 -0.64519 v5,v5c,v5x 0.35857 1.00376 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183847 -3.3183847 -3.3132786 -3.3132786 -3.3044048 :EIG00006: -3.3032569 -1.6915497 -1.6741099 -0.7679374 -0.6603246 :EIG00011: -0.5032320 -0.5032320 -0.4785273 -0.4682081 -0.4682081 :EIG00016: -0.3798290 -0.2202871 -0.1125282 0.2689813 0.3086251 :EIG00021: 0.3146163 0.3305889 0.3305889 0.3436653 0.3436653 :EIG00026: 0.3573270 0.4010351 0.4065140 0.4065140 0.4521503 :EIG00031: 0.4521503 0.5174121 0.5505360 0.5811792 0.5853532 :EIG00036: 0.5853532 0.6053051 0.7367758 0.7877403 0.8008116 :EIG00041: 0.8008116 0.8124195 0.8751965 0.8800809 0.8892588 :EIG00046: 0.8892588 0.8987763 0.8987763 0.9005906 0.9022478 :EIG00051: 0.9106069 0.9106069 0.9147724 0.9194004 0.9239650 :EIG00056: 0.9239650 0.9550151 0.9734466 1.0000497 1.0323600 :EIG00061: 1.0557106 1.0892346 1.1239577 1.1239577 1.1247711 :EIG00066: 1.1299585 1.1299585 1.2249332 1.2981136 1.2981136 :EIG00071: 1.3101857 1.3895698 1.4508674 1.4508674 1.4802730 :EIG00076: 1.5034366 1.5183072 1.5730541 1.6779792 1.6779792 :EIG00081: 1.7019823 1.7509337 1.7509337 1.9063622 1.9476943 :EIG00086: 1.9476943 1.9626710 1.9910136 1.9910136 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383775 0.448838 2.00000000 :BAN00029: 29 0.401059 0.452684 2.00000000 :BAN00030: 30 0.424936 0.463082 2.00000000 :BAN00031: 31 0.452150 0.478184 2.00000000 :BAN00032: 32 0.464776 0.523333 2.00000000 :BAN00033: 33 0.491765 0.550536 2.00000000 :BAN00034: 34 0.493290 0.585787 1.99843301 :BAN00035: 35 0.521469 0.585787 1.99696490 :BAN00036: 36 0.530719 0.599531 1.77786297 :BAN00037: 37 0.550815 0.708189 0.12106526 :BAN00038: 38 0.552330 0.738364 0.10567386 :BAN00039: 39 0.627948 0.788851 0.00000000 :BAN00040: 40 0.628372 0.800812 0.00000000 :BAN00041: 41 0.791798 0.876812 0.00000000 :BAN00042: 42 0.812420 0.878017 0.00000000 :BAN00043: 43 0.856647 0.884025 0.00000000 Energy to separate low and high energystates: 0.16507 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08396 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65428 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869913 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3764 6.1115 0.0246 2.0965 4.2799 0.0000 1.2477 1.2993 1.0866 2.4778 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2707 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4010 0.3171 0.4109 6.0211 0.5063 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.780476 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906292 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6876 0.0984 0.0102 0.5634 1.1242 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4130 1.6698 0.4121 0.0970 0.5000 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.373701 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418831 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3114 0.3253 0.0161 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.302369 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446163 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3568 0.2882 0.3481 0.3604 0.3465 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.112842 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.381454251 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1377529383 = 26.1070569476 sum_i Sigma_oo(i)*n(i)/2= 81.5003287532 *n/2= 81.4734641056 :EORB -0.63733784207 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212335557 Ry :2S 001: 2S -59.139899699 Ry :2PP001: 2P* -50.841848426 Ry :2P 001: 2P -49.924446989 Ry :3S 001: 3S -5.805271993 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.816 0.000 0.000 -399.816 :1S 002: 1S -152.080437511 Ry :2S 002: 2S -11.709612738 Ry :2PP002: 2P* -8.114985388 Ry :2P 002: 2P -8.047670039 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507866972 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.809 0.000 0.000 -790.809 :1S 004: 1S -2844.631985533 Ry :2S 004: 2S -451.616175727 Ry :2PP004: 2P* -425.830477759 Ry :2P 004: 2P -395.465127116 Ry :3S 004: 3S -95.621082209 Ry :3PP004: 3P* -84.755119382 Ry :3P 004: 3P -78.836638291 Ry :3DD004: 3D* -59.814789180 Ry :3D 004: 3D -58.548631867 Ry :4S 004: 4S -18.327230108 Ry :4PP004: 4P* -14.330441799 Ry :4P 004: 4P -13.072705115 Ry :4DD004: 4D* -6.524366076 Ry :4D 004: 4D -6.306263543 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197754 0.000000 14883.118357 14889.316110 :RTO002: 2 12.228312 0.000000 2355.950528 2368.178839 :RTO003: 3 15.205228 0.000000 304.047031 319.252259 :RTO004: 4 321.397716 0.000000 350518.780107 350840.177823 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7175660 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8683872 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9053611 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188306 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433591 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7294401 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670276 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058064 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189117 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435343 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010319 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004057 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000660 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001264 :DIS : CHARGE DISTANCE ( 0.0010319 for atom 1 spin 1) 0.0004075 :BIG check (qbig,qrms,qtot) 0.344D-03 0.395D-03 0.408D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73780 DISTAN 0.0001756 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002784 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 426 :INFO : Reduction 1.0041 Expected 0.0713 Next 0.0713 All 1.0023 :INFO : Bounds 0.611D-01 0.200D+00 0.140D+01 0.611D-01 :DIRM : MEMORY 8/8 RESCALE 3.731 RED 1.004 PRED 0.071 NEXT 0.071 :INFO : DMIXM and Projections 0.611D-01 0.713D-01 :DIRP : |BROYD|= 0.912D-05 |PRATT|= 0.150D-03 ANGLE= 79.4 DEGREES :DIRB : |BROYD|= 0.159D-04 |PRATT|= 0.729D-03 ANGLE= 91.5 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7294414 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670278 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058058 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189116 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435341 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548576 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.879 0.000 0.000 48.879 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.533 0.000 0.000 127.533 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.879 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.533 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.879000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.533000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE822:822. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51514E+00 :EFG001: EFG = 1.57908 *10**21 V / m**2 V20 TOT/SRF= 1.36752 -0.07439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78954 0.00000 0.00000 -0.78954 0.00000 0.00000 0.00000 -0.78954 0.00000 0.00000 -0.78954 0.00000 0.00000 0.00000 1.57908 0.00000 0.00000 1.57908 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.46443 *10**21 V / m**2 V20 TOT/SRF= -0.40221 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23221 0.00000 0.00000 0.23221 0.00000 0.00000 0.00000 0.23221 0.00000 0.00000 0.23221 0.00000 0.00000 0.00000 -0.46443 0.00000 0.00000 -0.46443 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66618E+00 :EFG003: EFG = 1.22655 *10**21 V / m**2 V20 TOT/SRF= 1.06223 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61328 0.00000 0.00000 -0.61328 0.00000 0.00000 0.00000 -0.61328 0.00000 0.00000 -0.61328 0.00000 0.00000 0.00000 1.22655 0.00000 0.00000 1.22655 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10415E+00 :EFG004: EFG = 1.12564 *10**21 V / m**2 V20 TOT/SRF= 0.97483 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56282 0.00000 0.00000 -0.56282 0.00000 0.00000 0.00000 -0.56282 0.00000 0.00000 -0.56282 0.00000 0.00000 0.00000 1.12564 0.00000 0.00000 1.12564 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.690 0.000 0.000 448.690 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.352 0.000 0.000 918.352 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694274E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694274E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816383E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816383E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748546E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748546E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125350E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125350E-02 :DEN : DENSITY INTEGRALS = -15949.685991 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22505 -0.39652 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61762 0.22505 -0.84268 v5,v5c,v5x -1.21098 -0.39652 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35857 1.00376 -0.64519 v5,v5c,v5x 0.35857 1.00376 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183844 -3.3183844 -3.3132783 -3.3132783 -3.3044044 :EIG00006: -3.3032565 -1.6915499 -1.6741101 -0.7679377 -0.6603250 :EIG00011: -0.5032322 -0.5032322 -0.4785275 -0.4682083 -0.4682083 :EIG00016: -0.3798292 -0.2202870 -0.1125281 0.2689813 0.3086252 :EIG00021: 0.3146160 0.3305886 0.3305886 0.3436655 0.3436655 :EIG00026: 0.3573270 0.4010355 0.4065142 0.4065142 0.4521500 :EIG00031: 0.4521500 0.5174124 0.5505363 0.5811793 0.5853535 :EIG00036: 0.5853535 0.6053054 0.7367758 0.7877403 0.8008118 :EIG00041: 0.8008118 0.8124194 0.8751967 0.8800806 0.8892585 :EIG00046: 0.8892585 0.8987761 0.8987761 0.9005904 0.9022476 :EIG00051: 0.9106067 0.9106067 0.9147724 0.9194001 0.9239647 :EIG00056: 0.9239647 0.9550149 0.9734465 1.0000496 1.0323598 :EIG00061: 1.0557104 1.0892346 1.1239577 1.1239577 1.1247709 :EIG00066: 1.1299585 1.1299585 1.2249331 1.2981135 1.2981135 :EIG00071: 1.3101856 1.3895698 1.4508674 1.4508674 1.4802731 :EIG00076: 1.5034367 1.5183072 1.5730540 1.6779793 1.6779793 :EIG00081: 1.7019824 1.7509335 1.7509335 1.9063622 1.9476942 :EIG00086: 1.9476942 1.9626710 1.9910137 1.9910137 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383775 0.448838 2.00000000 :BAN00029: 29 0.401059 0.452684 2.00000000 :BAN00030: 30 0.424936 0.463083 2.00000000 :BAN00031: 31 0.452150 0.478184 2.00000000 :BAN00032: 32 0.464776 0.523334 2.00000000 :BAN00033: 33 0.491765 0.550536 2.00000000 :BAN00034: 34 0.493291 0.585788 1.99843280 :BAN00035: 35 0.521470 0.585788 1.99696442 :BAN00036: 36 0.530719 0.599531 1.77786357 :BAN00037: 37 0.550815 0.708189 0.12106525 :BAN00038: 38 0.552330 0.738364 0.10567396 :BAN00039: 39 0.627948 0.788851 0.00000000 :BAN00040: 40 0.628372 0.800812 0.00000000 :BAN00041: 41 0.791798 0.876812 0.00000000 :BAN00042: 42 0.812419 0.878017 0.00000000 :BAN00043: 43 0.856647 0.884025 0.00000000 Energy to separate low and high energystates: 0.16507 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08396 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65428 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869911 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3764 6.1115 0.0246 2.0965 4.2799 0.0000 1.2477 1.2993 1.0866 2.4778 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2707 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4010 0.3171 0.4109 6.0211 0.5063 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.780511 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906293 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6876 0.0984 0.0102 0.5634 1.1242 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4130 1.6698 0.4121 0.0970 0.5000 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.373710 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418831 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3114 0.3253 0.0161 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.302367 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446163 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3568 0.2882 0.3481 0.3604 0.3465 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.112845 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.381451729 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1377529383 = 26.1070569476 sum_i Sigma_oo(i)*n(i)/2= 81.5003287532 *n/2= 81.4734641056 :EORB -0.63733784207 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212335154 Ry :2S 001: 2S -59.139899399 Ry :2PP001: 2P* -50.841848116 Ry :2P 001: 2P -49.924446679 Ry :3S 001: 3S -5.805271655 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.812 0.000 0.000 -399.812 :1S 002: 1S -152.080437724 Ry :2S 002: 2S -11.709612917 Ry :2PP002: 2P* -8.114985571 Ry :2P 002: 2P -8.047670221 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507867488 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.818 0.000 0.000 -790.818 :1S 004: 1S -2844.631985784 Ry :2S 004: 2S -451.616175992 Ry :2PP004: 2P* -425.830478020 Ry :2P 004: 2P -395.465127379 Ry :3S 004: 3S -95.621082503 Ry :3PP004: 3P* -84.755119676 Ry :3P 004: 3P -78.836638586 Ry :3DD004: 3D* -59.814789472 Ry :3D 004: 3D -58.548632158 Ry :4S 004: 4S -18.327230398 Ry :4PP004: 4P* -14.330442087 Ry :4P 004: 4P -13.072705402 Ry :4DD004: 4D* -6.524366357 Ry :4D 004: 4D -6.306263824 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197752 0.000000 14883.118357 14889.316108 :RTO002: 2 12.228313 0.000000 2355.950529 2368.178842 :RTO003: 3 15.205229 0.000000 304.047031 319.252260 :RTO004: 4 321.397721 0.000000 350518.780070 350840.177791 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7175673 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8683848 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9053619 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188312 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433593 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7294414 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670278 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058058 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189116 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435341 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010303 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004045 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000653 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001261 :DIS : CHARGE DISTANCE ( 0.0010303 for atom 1 spin 1) 0.0004066 :BIG check (qbig,qrms,qtot) 0.343D-03 0.395D-03 0.407D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73780 DISTAN 0.0001754 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002781 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 427 :INFO : Reduction 0.9986 Expected 0.0713 Next 0.0717 All 0.9987 :INFO : Bounds 0.612D-01 0.200D+00 0.139D+01 0.612D-01 :DIRM : MEMORY 8/8 RESCALE 3.757 RED 0.999 PRED 0.071 NEXT 0.072 :INFO : DMIXM and Projections 0.612D-01 0.717D-01 :DIRP : |BROYD|= 0.106D-04 |PRATT|= 0.151D-03 ANGLE= 65.5 DEGREES :DIRB : |BROYD|= 0.325D-04 |PRATT|= 0.729D-03 ANGLE= 62.8 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7294405 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670290 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058049 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189116 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435343 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548575 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.878 0.000 0.000 48.878 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.534 0.000 0.000 127.534 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.878 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.534 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.878000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.534000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE823:823. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51515E+00 :EFG001: EFG = 1.57931 *10**21 V / m**2 V20 TOT/SRF= 1.36773 -0.07439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78966 0.00000 0.00000 -0.78966 0.00000 0.00000 0.00000 -0.78966 0.00000 0.00000 -0.78966 0.00000 0.00000 0.00000 1.57931 0.00000 0.00000 1.57931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.46453 *10**21 V / m**2 V20 TOT/SRF= -0.40230 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23227 0.00000 0.00000 0.23227 0.00000 0.00000 0.00000 0.23227 0.00000 0.00000 0.23227 0.00000 0.00000 0.00000 -0.46453 0.00000 0.00000 -0.46453 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66618E+00 :EFG003: EFG = 1.22654 *10**21 V / m**2 V20 TOT/SRF= 1.06222 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61327 0.00000 0.00000 -0.61327 0.00000 0.00000 0.00000 -0.61327 0.00000 0.00000 -0.61327 0.00000 0.00000 0.00000 1.22654 0.00000 0.00000 1.22654 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10415E+00 :EFG004: EFG = 1.12568 *10**21 V / m**2 V20 TOT/SRF= 0.97487 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56284 0.00000 0.00000 -0.56284 0.00000 0.00000 0.00000 -0.56284 0.00000 0.00000 -0.56284 0.00000 0.00000 0.00000 1.12568 0.00000 0.00000 1.12568 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.682 0.000 0.000 448.682 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.325 0.000 0.000 918.325 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694223E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694223E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816360E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816360E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748545E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748545E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125347E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125347E-02 :DEN : DENSITY INTEGRALS = -15949.686012 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22505 -0.39652 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61762 0.22505 -0.84268 v5,v5c,v5x -1.21098 -0.39652 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35857 1.00376 -0.64519 v5,v5c,v5x 0.35857 1.00376 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183826 -3.3183826 -3.3132766 -3.3132766 -3.3044038 :EIG00006: -3.3032559 -1.6915501 -1.6741103 -0.7679379 -0.6603251 :EIG00011: -0.5032325 -0.5032325 -0.4785277 -0.4682086 -0.4682086 :EIG00016: -0.3798293 -0.2202865 -0.1125278 0.2689815 0.3086255 :EIG00021: 0.3146158 0.3305885 0.3305885 0.3436661 0.3436661 :EIG00026: 0.3573274 0.4010372 0.4065147 0.4065147 0.4521498 :EIG00031: 0.4521498 0.5174129 0.5505381 0.5811797 0.5853544 :EIG00036: 0.5853544 0.6053073 0.7367758 0.7877402 0.8008121 :EIG00041: 0.8008121 0.8124191 0.8751978 0.8800804 0.8892583 :EIG00046: 0.8892583 0.8987758 0.8987758 0.9005902 0.9022474 :EIG00051: 0.9106065 0.9106065 0.9147724 0.9193999 0.9239645 :EIG00056: 0.9239645 0.9550146 0.9734465 1.0000494 1.0323597 :EIG00061: 1.0557101 1.0892348 1.1239578 1.1239578 1.1247707 :EIG00066: 1.1299585 1.1299585 1.2249331 1.2981135 1.2981135 :EIG00071: 1.3101855 1.3895698 1.4508675 1.4508675 1.4802736 :EIG00076: 1.5034368 1.5183073 1.5730538 1.6779796 1.6779796 :EIG00081: 1.7019828 1.7509335 1.7509335 1.9063622 1.9476942 :EIG00086: 1.9476942 1.9626711 1.9910138 1.9910138 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383775 0.448839 2.00000000 :BAN00029: 29 0.401061 0.452684 2.00000000 :BAN00030: 30 0.424936 0.463084 2.00000000 :BAN00031: 31 0.452150 0.478186 2.00000000 :BAN00032: 32 0.464777 0.523334 2.00000000 :BAN00033: 33 0.491766 0.550538 2.00000000 :BAN00034: 34 0.493292 0.585789 1.99843211 :BAN00035: 35 0.521471 0.585789 1.99696282 :BAN00036: 36 0.530720 0.599531 1.77786792 :BAN00037: 37 0.550816 0.708190 0.12106410 :BAN00038: 38 0.552331 0.738364 0.10567304 :BAN00039: 39 0.627949 0.788852 0.00000000 :BAN00040: 40 0.628374 0.800812 0.00000000 :BAN00041: 41 0.791798 0.876812 0.00000000 :BAN00042: 42 0.812419 0.878017 0.00000000 :BAN00043: 43 0.856647 0.884025 0.00000000 Energy to separate low and high energystates: 0.16507 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08396 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65428 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869903 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3764 6.1115 0.0246 2.0965 4.2799 0.0000 1.2477 1.2993 1.0866 2.4778 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2707 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4010 0.3171 0.4109 6.0211 0.5063 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.780261 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906295 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6876 0.0984 0.0102 0.5634 1.1242 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4130 1.6698 0.4121 0.0970 0.5000 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.373723 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418831 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3114 0.3253 0.0161 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.302367 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446164 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3568 0.2882 0.3481 0.3604 0.3465 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.112811 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.381420519 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1377529383 = 26.1070569476 sum_i Sigma_oo(i)*n(i)/2= 81.5003287532 *n/2= 81.4734641056 :EORB -0.63733784207 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212334210 Ry :2S 001: 2S -59.139898280 Ry :2PP001: 2P* -50.841847020 Ry :2P 001: 2P -49.924445581 Ry :3S 001: 3S -5.805270281 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.808 0.000 0.000 -399.808 :1S 002: 1S -152.080438224 Ry :2S 002: 2S -11.709613163 Ry :2PP002: 2P* -8.114985838 Ry :2P 002: 2P -8.047670487 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507867545 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.795 0.000 0.000 -790.795 :1S 004: 1S -2844.631986410 Ry :2S 004: 2S -451.616176514 Ry :2PP004: 2P* -425.830478567 Ry :2P 004: 2P -395.465127918 Ry :3S 004: 3S -95.621082822 Ry :3PP004: 3P* -84.755120004 Ry :3P 004: 3P -78.836638905 Ry :3DD004: 3D* -59.814789817 Ry :3D 004: 3D -58.548632500 Ry :4S 004: 4S -18.327230592 Ry :4PP004: 4P* -14.330442281 Ry :4P 004: 4P -13.072705593 Ry :4DD004: 4D* -6.524366550 Ry :4D 004: 4D -6.306264016 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197747 0.000000 14883.118368 14889.316116 :RTO002: 2 12.228316 0.000000 2355.950528 2368.178843 :RTO003: 3 15.205229 0.000000 304.047031 319.252260 :RTO004: 4 321.397723 0.000000 350518.780103 350840.177826 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7175767 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8683766 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9053644 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188313 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433602 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7294405 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670290 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058049 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189116 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435343 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010232 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004013 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000653 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001256 :DIS : CHARGE DISTANCE ( 0.0010232 for atom 1 spin 1) 0.0004039 :BIG check (qbig,qrms,qtot) 0.341D-03 0.392D-03 0.404D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73780 DISTAN 0.0001746 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002761 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 428 :INFO : Reduction 0.9943 Expected 0.0717 Next 0.0722 All 0.9932 :INFO : Bounds 0.616D-01 0.200D+00 0.139D+01 0.616D-01 :DIRM : MEMORY 8/8 RESCALE 3.783 RED 0.994 PRED 0.072 NEXT 0.072 :INFO : DMIXM and Projections 0.616D-01 0.722D-01 :DIRP : |BROYD|= 0.180D-04 |PRATT|= 0.153D-03 ANGLE= 121.5 DEGREES :DIRB : |BROYD|= 0.603D-04 |PRATT|= 0.729D-03 ANGLE= 119.6 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7294427 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670266 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058065 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189117 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435339 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548574 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.874 0.000 0.000 48.874 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.530 0.000 0.000 127.530 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.874 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.530 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.874000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.530000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE824:824. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51514E+00 :EFG001: EFG = 1.57880 *10**21 V / m**2 V20 TOT/SRF= 1.36728 -0.07440 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78940 0.00000 0.00000 -0.78940 0.00000 0.00000 0.00000 -0.78940 0.00000 0.00000 -0.78940 0.00000 0.00000 0.00000 1.57880 0.00000 0.00000 1.57880 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.46436 *10**21 V / m**2 V20 TOT/SRF= -0.40215 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23218 0.00000 0.00000 0.23218 0.00000 0.00000 0.00000 0.23218 0.00000 0.00000 0.23218 0.00000 0.00000 0.00000 -0.46436 0.00000 0.00000 -0.46436 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66618E+00 :EFG003: EFG = 1.22657 *10**21 V / m**2 V20 TOT/SRF= 1.06224 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61328 0.00000 0.00000 -0.61328 0.00000 0.00000 0.00000 -0.61328 0.00000 0.00000 -0.61328 0.00000 0.00000 0.00000 1.22657 0.00000 0.00000 1.22657 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10415E+00 :EFG004: EFG = 1.12561 *10**21 V / m**2 V20 TOT/SRF= 0.97481 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56280 0.00000 0.00000 -0.56280 0.00000 0.00000 0.00000 -0.56280 0.00000 0.00000 -0.56280 0.00000 0.00000 0.00000 1.12561 0.00000 0.00000 1.12561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.702 0.000 0.000 448.702 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.371 0.000 0.000 918.371 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694298E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4694298E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816386E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816386E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748547E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748547E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125353E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125353E-02 :DEN : DENSITY INTEGRALS = -15949.685950 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22505 -0.39653 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61762 0.22505 -0.84268 v5,v5c,v5x -1.21099 -0.39653 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35857 1.00376 -0.64519 v5,v5c,v5x 0.35857 1.00376 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183863 -3.3183863 -3.3132803 -3.3132803 -3.3044051 :EIG00006: -3.3032573 -1.6915495 -1.6741098 -0.7679373 -0.6603246 :EIG00011: -0.5032318 -0.5032318 -0.4785272 -0.4682079 -0.4682079 :EIG00016: -0.3798290 -0.2202876 -0.1125285 0.2689810 0.3086248 :EIG00021: 0.3146165 0.3305889 0.3305889 0.3436648 0.3436648 :EIG00026: 0.3573265 0.4010336 0.4065135 0.4065135 0.4521503 :EIG00031: 0.4521503 0.5174117 0.5505343 0.5811789 0.5853524 :EIG00036: 0.5853524 0.6053034 0.7367758 0.7877404 0.8008113 :EIG00041: 0.8008113 0.8124197 0.8751954 0.8800809 0.8892588 :EIG00046: 0.8892588 0.8987763 0.8987763 0.9005907 0.9022478 :EIG00051: 0.9106069 0.9106069 0.9147722 0.9194004 0.9239649 :EIG00056: 0.9239649 0.9550153 0.9734465 1.0000498 1.0323600 :EIG00061: 1.0557108 1.0892344 1.1239575 1.1239575 1.1247711 :EIG00066: 1.1299584 1.1299584 1.2249330 1.2981136 1.2981136 :EIG00071: 1.3101857 1.3895696 1.4508672 1.4508672 1.4802725 :EIG00076: 1.5034364 1.5183070 1.5730542 1.6779789 1.6779789 :EIG00081: 1.7019818 1.7509337 1.7509337 1.9063622 1.9476942 :EIG00086: 1.9476942 1.9626709 1.9910135 1.9910135 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383775 0.448837 2.00000000 :BAN00029: 29 0.401057 0.452684 2.00000000 :BAN00030: 30 0.424936 0.463082 2.00000000 :BAN00031: 31 0.452150 0.478183 2.00000000 :BAN00032: 32 0.464775 0.523333 2.00000000 :BAN00033: 33 0.491765 0.550534 2.00000000 :BAN00034: 34 0.493289 0.585787 1.99843357 :BAN00035: 35 0.521468 0.585787 1.99696620 :BAN00036: 36 0.530718 0.599530 1.77785870 :BAN00037: 37 0.550814 0.708189 0.12106654 :BAN00038: 38 0.552329 0.738363 0.10567498 :BAN00039: 39 0.627946 0.788851 0.00000000 :BAN00040: 40 0.628371 0.800811 0.00000000 :BAN00041: 41 0.791798 0.876812 0.00000000 :BAN00042: 42 0.812420 0.878017 0.00000000 :BAN00043: 43 0.856647 0.884025 0.00000000 Energy to separate low and high energystates: 0.16506 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08396 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65428 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869920 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3764 6.1115 0.0246 2.0965 4.2799 0.0000 1.2477 1.2993 1.0866 2.4778 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2707 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4010 0.3171 0.4109 6.0211 0.5063 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.780774 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906290 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6876 0.0984 0.0102 0.5634 1.1242 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4130 1.6698 0.4121 0.0970 0.5000 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.373691 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418831 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0130 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3114 0.3253 0.0161 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.302368 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446162 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3568 0.2882 0.3481 0.3604 0.3465 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.112883 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.381484778 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1377529383 = 26.1070569476 sum_i Sigma_oo(i)*n(i)/2= 81.5003287532 *n/2= 81.4734641056 :EORB -0.63733784207 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212336303 Ry :2S 001: 2S -59.139900724 Ry :2PP001: 2P* -50.841849418 Ry :2P 001: 2P -49.924447983 Ry :3S 001: 3S -5.805273206 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.820 0.000 0.000 -399.820 :1S 002: 1S -152.080437495 Ry :2S 002: 2S -11.709612874 Ry :2PP002: 2P* -8.114985512 Ry :2P 002: 2P -8.047670163 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507867110 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.834 0.000 0.000 -790.834 :1S 004: 1S -2844.631985486 Ry :2S 004: 2S -451.616175734 Ry :2PP004: 2P* -425.830477753 Ry :2P 004: 2P -395.465127115 Ry :3S 004: 3S -95.621082326 Ry :3PP004: 3P* -84.755119494 Ry :3P 004: 3P -78.836638407 Ry :3DD004: 3D* -59.814789284 Ry :3D 004: 3D -58.548631972 Ry :4S 004: 4S -18.327230225 Ry :4PP004: 4P* -14.330441911 Ry :4P 004: 4P -13.072705223 Ry :4DD004: 4D* -6.524366170 Ry :4D 004: 4D -6.306263635 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197756 0.000000 14883.118353 14889.316109 :RTO002: 2 12.228311 0.000000 2355.950531 2368.178842 :RTO003: 3 15.205229 0.000000 304.047031 319.252260 :RTO004: 4 321.397721 0.000000 350518.780067 350840.177788 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7175573 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8683938 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9053594 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188306 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433584 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7294427 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670266 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058065 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189117 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435339 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010380 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004074 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000658 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001267 :DIS : CHARGE DISTANCE ( 0.0010380 for atom 1 spin 1) 0.0004094 :BIG check (qbig,qrms,qtot) 0.346D-03 0.397D-03 0.409D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73780 DISTAN 0.0001762 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002801 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 429 :INFO : Reduction 1.0119 Expected 0.0722 Next 0.0721 All 1.0142 :INFO : Bounds 0.607D-01 0.200D+00 0.139D+01 0.607D-01 :DIRM : MEMORY 8/8 RESCALE 3.804 RED 1.012 PRED 0.072 NEXT 0.072 :INFO : DMIXM and Projections 0.607D-01 0.721D-01 :DIRP : |BROYD|= 0.132D-03 |PRATT|= 0.153D-03 ANGLE= 32.1 DEGREES :DIRB : |BROYD|= 0.440D-03 |PRATT|= 0.729D-03 ANGLE= 60.9 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7294345 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670424 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057934 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189115 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435354 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548577 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.882 0.000 0.000 48.882 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.537 0.000 0.000 127.537 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.882 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.537 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.882000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.537000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE825:825. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51517E+00 :EFG001: EFG = 1.58348 *10**21 V / m**2 V20 TOT/SRF= 1.37133 -0.07434 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79174 0.00000 0.00000 -0.79174 0.00000 0.00000 0.00000 -0.79174 0.00000 0.00000 -0.79174 0.00000 0.00000 0.00000 1.58348 0.00000 0.00000 1.58348 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.46503 *10**21 V / m**2 V20 TOT/SRF= -0.40273 -0.05024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23252 0.00000 0.00000 0.23252 0.00000 0.00000 0.00000 0.23252 0.00000 0.00000 0.23252 0.00000 0.00000 0.00000 -0.46503 0.00000 0.00000 -0.46503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66617E+00 :EFG003: EFG = 1.22633 *10**21 V / m**2 V20 TOT/SRF= 1.06204 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61317 0.00000 0.00000 -0.61317 0.00000 0.00000 0.00000 -0.61317 0.00000 0.00000 -0.61317 0.00000 0.00000 0.00000 1.22633 0.00000 0.00000 1.22633 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10415E+00 :EFG004: EFG = 1.12516 *10**21 V / m**2 V20 TOT/SRF= 0.97442 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56258 0.00000 0.00000 -0.56258 0.00000 0.00000 0.00000 -0.56258 0.00000 0.00000 -0.56258 0.00000 0.00000 0.00000 1.12516 0.00000 0.00000 1.12516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.447 0.000 0.000 448.447 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.281 0.000 0.000 918.281 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693905E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4693905E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816590E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816590E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748529E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748529E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125328E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125328E-02 :DEN : DENSITY INTEGRALS = -15949.686532 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22504 -0.39649 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61763 0.22504 -0.84268 v5,v5c,v5x -1.21095 -0.39649 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35857 1.00376 -0.64519 v5,v5c,v5x 0.35857 1.00376 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183567 -3.3183567 -3.3132506 -3.3132506 -3.3043947 :EIG00006: -3.3032468 -1.6915560 -1.6741162 -0.7679453 -0.6603335 :EIG00011: -0.5032392 -0.5032392 -0.4785325 -0.4682152 -0.4682152 :EIG00016: -0.3798333 -0.2202767 -0.1125210 0.2689836 0.3086311 :EIG00021: 0.3146075 0.3305823 0.3305823 0.3436770 0.3436770 :EIG00026: 0.3573330 0.4010637 0.4065249 0.4065249 0.4521431 :EIG00031: 0.4521431 0.5174222 0.5505658 0.5811848 0.5853692 :EIG00036: 0.5853692 0.6053351 0.7367751 0.7877391 0.8008184 :EIG00041: 0.8008184 0.8124146 0.8752155 0.8800750 0.8892529 :EIG00046: 0.8892529 0.8987715 0.8987715 0.9005850 0.9022435 :EIG00051: 0.9106023 0.9106023 0.9147747 0.9193951 0.9239595 :EIG00056: 0.9239595 0.9550076 0.9734453 1.0000444 1.0323570 :EIG00061: 1.0557034 1.0892371 1.1239594 1.1239594 1.1247661 :EIG00066: 1.1299583 1.1299583 1.2249326 1.2981120 1.2981120 :EIG00071: 1.3101827 1.3895719 1.4508694 1.4508694 1.4802835 :EIG00076: 1.5034418 1.5183095 1.5730499 1.6779843 1.6779843 :EIG00081: 1.7019918 1.7509307 1.7509307 1.9063629 1.9476932 :EIG00086: 1.9476932 1.9626725 1.9910164 1.9910164 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383774 0.448850 2.00000000 :BAN00029: 29 0.401087 0.452682 2.00000000 :BAN00030: 30 0.424933 0.463097 2.00000000 :BAN00031: 31 0.452143 0.478207 2.00000000 :BAN00032: 32 0.464791 0.523344 2.00000000 :BAN00033: 33 0.491774 0.550566 2.00000000 :BAN00034: 34 0.493310 0.585803 1.99842038 :BAN00035: 35 0.521490 0.585803 1.99693531 :BAN00036: 36 0.530733 0.599535 1.77794498 :BAN00037: 37 0.550831 0.708196 0.12104298 :BAN00038: 38 0.552346 0.738365 0.10565634 :BAN00039: 39 0.627971 0.788855 0.00000000 :BAN00040: 40 0.628395 0.800818 0.00000000 :BAN00041: 41 0.791804 0.876806 0.00000000 :BAN00042: 42 0.812415 0.878013 0.00000000 :BAN00043: 43 0.856644 0.884021 0.00000000 Energy to separate low and high energystates: 0.16508 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08397 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65430 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.869785 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3764 6.1114 0.0246 2.0965 4.2799 0.0000 1.2478 1.2993 1.0866 2.4778 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2707 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4010 0.3171 0.4109 6.0210 0.5064 0.0196 0.4426 :VZZ001: EFG INSIDE SPHERE 1 = 1.776541 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906328 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6876 0.0984 0.0102 0.5634 1.1242 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4130 1.6698 0.4121 0.0970 0.5001 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.374119 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418843 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3114 0.3253 0.0161 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.302346 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446176 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3569 0.2882 0.3481 0.3604 0.3464 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.112216 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.381028641 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1377529383 = 26.1070569476 sum_i Sigma_oo(i)*n(i)/2= 81.5003287532 *n/2= 81.4734641056 :EORB -0.63733784207 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212319700 Ry :2S 001: 2S -59.139882424 Ry :2PP001: 2P* -50.841831397 Ry :2P 001: 2P -49.924429936 Ry :3S 001: 3S -5.805250084 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.639 0.000 0.000 -399.639 :1S 002: 1S -152.080440600 Ry :2S 002: 2S -11.709613828 Ry :2PP002: 2P* -8.114986649 Ry :2P 002: 2P -8.047671290 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507876758 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.758 0.000 0.000 -790.758 :1S 004: 1S -2844.631985810 Ry :2S 004: 2S -451.616176643 Ry :2PP004: 2P* -425.830478544 Ry :2P 004: 2P -395.465127949 Ry :3S 004: 3S -95.621084332 Ry :3PP004: 3P* -84.755121443 Ry :3P 004: 3P -78.836640422 Ry :3DD004: 3D* -59.814791137 Ry :3D 004: 3D -58.548633846 Ry :4S 004: 4S -18.327234028 Ry :4PP004: 4P* -14.330445792 Ry :4P 004: 4P -13.072709213 Ry :4DD004: 4D* -6.524370380 Ry :4D 004: 4D -6.306267882 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197682 0.000000 14883.118343 14889.316025 :RTO002: 2 12.228344 0.000000 2355.950520 2368.178864 :RTO003: 3 15.205235 0.000000 304.047032 319.252267 :RTO004: 4 321.397727 0.000000 350518.779405 350840.177131 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7177000 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8682588 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9053972 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188427 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4433723 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7294345 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670424 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057934 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189115 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435354 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009282 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003609 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000559 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001170 :DIS : CHARGE DISTANCE ( 0.0009282 for atom 1 spin 1) 0.0003655 :BIG check (qbig,qrms,qtot) 0.309D-03 0.355D-03 0.365D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73782 DISTAN 0.0001596 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002503 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 430 :INFO : Reduction 0.8997 Expected 0.0721 Next 0.1467 All 0.8943 :INFO : Bounds 0.679D-01 0.200D+00 0.682D+00 0.679D-01 :DIRM : MEMORY 8/8 RESCALE 4.171 RED 0.900 PRED 0.072 NEXT 0.147 :INFO : DMIXM and Projections 0.679D-01 0.147D+00 :DIRP : |BROYD|= 0.114D-02 |PRATT|= 0.170D-03 ANGLE= 32.2 DEGREES :DIRB : |BROYD|= 0.348D-02 |PRATT|= 0.733D-03 ANGLE= 59.5 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7293589 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671712 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056941 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189107 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435446 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548554 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.808 0.000 0.000 48.808 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.523 0.000 0.000 127.523 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.808 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.523 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.808000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.523000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE826:826. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51534E+00 :EFG001: EFG = 1.62017 *10**21 V / m**2 V20 TOT/SRF= 1.40311 -0.07392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81008 0.00000 0.00000 -0.81008 0.00000 0.00000 0.00000 -0.81008 0.00000 0.00000 -0.81008 0.00000 0.00000 0.00000 1.62017 0.00000 0.00000 1.62017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33867E+00 :EFG002: EFG = -0.47052 *10**21 V / m**2 V20 TOT/SRF= -0.40748 -0.05027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23526 0.00000 0.00000 0.23526 0.00000 0.00000 0.00000 0.23526 0.00000 0.00000 0.23526 0.00000 0.00000 0.00000 -0.47052 0.00000 0.00000 -0.47052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66610E+00 :EFG003: EFG = 1.22454 *10**21 V / m**2 V20 TOT/SRF= 1.06048 -0.05367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61227 0.00000 0.00000 -0.61227 0.00000 0.00000 0.00000 -0.61227 0.00000 0.00000 -0.61227 0.00000 0.00000 0.00000 1.22454 0.00000 0.00000 1.22454 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10409E+00 :EFG004: EFG = 1.12192 *10**21 V / m**2 V20 TOT/SRF= 0.97161 0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56096 0.00000 0.00000 -0.56096 0.00000 0.00000 0.00000 -0.56096 0.00000 0.00000 -0.56096 0.00000 0.00000 0.00000 1.12192 0.00000 0.00000 1.12192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.510 0.000 0.000 446.510 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.689 0.000 0.000 917.689 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4691179E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4691179E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818101E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818101E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748384E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748384E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125142E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125142E-02 :DEN : DENSITY INTEGRALS = -15949.690564 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22498 -0.39619 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61770 0.22498 -0.84268 v5,v5c,v5x -1.21067 -0.39619 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00378 -0.64519 v5,v5c,v5x 0.35859 1.00378 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3181179 -3.3181179 -3.3130117 -3.3130117 -3.3043078 :EIG00006: -3.3031600 -1.6916085 -1.6741682 -0.7680080 -0.6604024 :EIG00011: -0.5032978 -0.5032978 -0.4785756 -0.4682734 -0.4682734 :EIG00016: -0.3798687 -0.2201920 -0.1124612 0.2690052 0.3086824 :EIG00021: 0.3145384 0.3305308 0.3305308 0.3437751 0.3437751 :EIG00026: 0.3573855 0.4013039 0.4066149 0.4066149 0.4520876 :EIG00031: 0.4520876 0.5175073 0.5508181 0.5812342 0.5855042 :EIG00036: 0.5855042 0.6055899 0.7367711 0.7877298 0.8008771 :EIG00041: 0.8008771 0.8123735 0.8753754 0.8800258 0.8892038 :EIG00046: 0.8892038 0.8987302 0.8987302 0.9005368 0.9022067 :EIG00051: 0.9105627 0.9105627 0.9147931 0.9193506 0.9239137 :EIG00056: 0.9239137 0.9549475 0.9734328 1.0000010 1.0323317 :EIG00061: 1.0556447 1.0892579 1.1239743 1.1239743 1.1247276 :EIG00066: 1.1299565 1.1299565 1.2249292 1.2980999 1.2980999 :EIG00071: 1.3101590 1.3895896 1.4508871 1.4508871 1.4803710 :EIG00076: 1.5034836 1.5183301 1.5730168 1.6780260 1.6780260 :EIG00081: 1.7020696 1.7509078 1.7509078 1.9063688 1.9476859 :EIG00086: 1.9476859 1.9626844 1.9910387 1.9910387 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383768 0.448953 2.00000000 :BAN00029: 29 0.401328 0.452670 2.00000000 :BAN00030: 30 0.424915 0.463221 2.00000000 :BAN00031: 31 0.452088 0.478401 2.00000000 :BAN00032: 32 0.464920 0.523433 2.00000000 :BAN00033: 33 0.491850 0.550818 2.00000000 :BAN00034: 34 0.493474 0.585936 1.99831523 :BAN00035: 35 0.521667 0.585936 1.99668831 :BAN00036: 36 0.530850 0.599572 1.77862183 :BAN00037: 37 0.550967 0.708260 0.12086135 :BAN00038: 38 0.552481 0.738377 0.10551328 :BAN00039: 39 0.628167 0.788889 0.00000000 :BAN00040: 40 0.628590 0.800877 0.00000000 :BAN00041: 41 0.791854 0.876759 0.00000000 :BAN00042: 42 0.812374 0.877975 0.00000000 :BAN00043: 43 0.856614 0.883985 0.00000000 Energy to separate low and high energystates: 0.16520 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08404 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65439 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868695 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3764 6.1104 0.0246 2.0965 4.2799 0.0000 1.2481 1.2989 1.0861 2.4773 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0971 -0.1869 6.0593 -3.2705 0.0903 -0.1324 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4010 0.3171 0.4110 6.0201 0.5065 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.743015 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906630 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6879 0.0984 0.0102 0.5636 1.1243 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1471 0.0177 -0.3350 0.0014 -1.4308 0.0004 -1.9315 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0803 0.4131 1.6702 0.4122 0.0970 0.5002 0.0098 0.5072 :VZZ002: EFG INSIDE SPHERE 2 = -0.377426 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418935 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3254 0.0161 0.3700 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.302166 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446293 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5547 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3567 0.2882 0.3481 0.3604 0.3465 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.107075 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.377329054 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1377529383 = 26.1070569476 sum_i Sigma_oo(i)*n(i)/2= 81.5003287532 *n/2= 81.4734641056 :EORB -0.63733784207 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212184663 Ry :2S 001: 2S -59.139730955 Ry :2PP001: 2P* -50.841682449 Ry :2P 001: 2P -49.924280750 Ry :3S 001: 3S -5.805062333 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.267 0.000 0.000 -398.267 :1S 002: 1S -152.080462907 Ry :2S 002: 2S -11.709619331 Ry :2PP002: 2P* -8.114993575 Ry :2P 002: 2P -8.047678136 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507950305 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.255 0.000 0.000 -790.255 :1S 004: 1S -2844.632003647 Ry :2S 004: 2S -451.616197381 Ry :2PP004: 2P* -425.830498731 Ry :2P 004: 2P -395.465148339 Ry :3S 004: 3S -95.621110353 Ry :3PP004: 3P* -84.755147180 Ry :3P 004: 3P -78.836666494 Ry :3DD004: 3D* -59.814816408 Ry :3D 004: 3D -58.548659226 Ry :4S 004: 4S -18.327270002 Ry :4PP004: 4P* -14.330482230 Ry :4P 004: 4P -13.072746282 Ry :4DD004: 4D* -6.524408775 Ry :4D 004: 4D -6.306306493 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197106 0.000000 14883.118379 14889.315485 :RTO002: 2 12.228596 0.000000 2355.950429 2368.179025 :RTO003: 3 15.205280 0.000000 304.047038 319.252318 :RTO004: 4 321.397958 0.000000 350518.775122 350840.173080 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7188593 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671685 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056993 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189347 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434888 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7293589 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671712 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056941 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189107 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435446 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000963 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000159 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000187 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000625 :DIS : CHARGE DISTANCE ( 0.0000963 for atom 1 spin 1) 0.0000483 :BIG check (qbig,qrms,qtot) 0.321D-04 0.415D-04 0.483D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73795 DISTAN 0.0000573 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0000272 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 431 :INFO : Reduction 0.2651 Expected 0.1467 Next 0.9767 All 0.1301 :INFO : Bounds 0.136D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.739 RED 0.265 PRED 0.147 NEXT 0.977 :INFO : DMIXM and Projections 0.102D+00 0.977D+00 :DIRP : |BROYD|= 0.862D-04 |PRATT|= 0.823D-04 ANGLE= 13.6 DEGREES :DIRB : |BROYD|= 0.163D-03 |PRATT|= 0.143D-03 ANGLE= 24.9 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7293644 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671716 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056938 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189133 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435392 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.548365 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.243 0.000 0.000 48.243 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.434 0.000 0.000 127.434 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.243 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.434 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.243000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.434000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE827:827. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51533E+00 :EFG001: EFG = 1.62081 *10**21 V / m**2 V20 TOT/SRF= 1.40366 -0.07391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81041 0.00000 0.00000 -0.81041 0.00000 0.00000 0.00000 -0.81041 0.00000 0.00000 -0.81041 0.00000 0.00000 0.00000 1.62081 0.00000 0.00000 1.62081 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33867E+00 :EFG002: EFG = -0.47027 *10**21 V / m**2 V20 TOT/SRF= -0.40726 -0.05026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23513 0.00000 0.00000 0.23513 0.00000 0.00000 0.00000 0.23513 0.00000 0.00000 0.23513 0.00000 0.00000 0.00000 -0.47027 0.00000 0.00000 -0.47027 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66610E+00 :EFG003: EFG = 1.22458 *10**21 V / m**2 V20 TOT/SRF= 1.06052 -0.05367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61229 0.00000 0.00000 -0.61229 0.00000 0.00000 0.00000 -0.61229 0.00000 0.00000 -0.61229 0.00000 0.00000 0.00000 1.22458 0.00000 0.00000 1.22458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10409E+00 :EFG004: EFG = 1.12102 *10**21 V / m**2 V20 TOT/SRF= 0.97083 0.00522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56051 0.00000 0.00000 -0.56051 0.00000 0.00000 0.00000 -0.56051 0.00000 0.00000 -0.56051 0.00000 0.00000 0.00000 1.12102 0.00000 0.00000 1.12102 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.552 0.000 0.000 446.552 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.974 0.000 0.000 917.974 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4691298E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4691298E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818339E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818339E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748384E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748384E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125185E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125185E-02 :DEN : DENSITY INTEGRALS = -15949.689553 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22498 -0.39619 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61770 0.22498 -0.84268 v5,v5c,v5x -1.21067 -0.39619 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00378 -0.64519 v5,v5c,v5x 0.35859 1.00378 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3181190 -3.3181190 -3.3130128 -3.3130128 -3.3043119 :EIG00006: -3.3031641 -1.6916106 -1.6741703 -0.7680068 -0.6604001 :EIG00011: -0.5032988 -0.5032988 -0.4785777 -0.4682744 -0.4682744 :EIG00016: -0.3798700 -0.2201938 -0.1124620 0.2690057 0.3086814 :EIG00021: 0.3145405 0.3305319 0.3305319 0.3437734 0.3437734 :EIG00026: 0.3573854 0.4013026 0.4066135 0.4066135 0.4520890 :EIG00031: 0.4520890 0.5175046 0.5508171 0.5812325 0.5855019 :EIG00036: 0.5855019 0.6055890 0.7367711 0.7877288 0.8008762 :EIG00041: 0.8008762 0.8123720 0.8753736 0.8800214 0.8891998 :EIG00046: 0.8891998 0.8987262 0.8987262 0.9005328 0.9022030 :EIG00051: 0.9105580 0.9105580 0.9147913 0.9193464 0.9239093 :EIG00056: 0.9239093 0.9549478 0.9734285 1.0000001 1.0323288 :EIG00061: 1.0556442 1.0892570 1.1239735 1.1239735 1.1247280 :EIG00066: 1.1299549 1.1299549 1.2249283 1.2980995 1.2980995 :EIG00071: 1.3101590 1.3895885 1.4508864 1.4508864 1.4803702 :EIG00076: 1.5034830 1.5183294 1.5730163 1.6780249 1.6780249 :EIG00081: 1.7020672 1.7509082 1.7509082 1.9063683 1.9476860 :EIG00086: 1.9476860 1.9626830 1.9910376 1.9910376 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383769 0.448951 2.00000000 :BAN00029: 29 0.401326 0.452671 2.00000000 :BAN00030: 30 0.424915 0.463219 2.00000000 :BAN00031: 31 0.452089 0.478399 2.00000000 :BAN00032: 32 0.464918 0.523430 2.00000000 :BAN00033: 33 0.491849 0.550817 2.00000000 :BAN00034: 34 0.493471 0.585933 1.99831641 :BAN00035: 35 0.521665 0.585933 1.99669131 :BAN00036: 36 0.530848 0.599571 1.77862422 :BAN00037: 37 0.550967 0.708259 0.12085836 :BAN00038: 38 0.552480 0.738377 0.10550969 :BAN00039: 39 0.628165 0.788888 0.00000000 :BAN00040: 40 0.628588 0.800876 0.00000000 :BAN00041: 41 0.791853 0.876754 0.00000000 :BAN00042: 42 0.812372 0.877972 0.00000000 :BAN00043: 43 0.856611 0.883982 0.00000000 Energy to separate low and high energystates: 0.16520 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08404 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65488 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866426 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1078 0.0246 2.0967 4.2799 0.0000 1.2482 1.2977 1.0869 2.4750 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0971 -0.1869 6.0593 -3.2705 0.0903 -0.1324 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3174 0.4108 6.0175 0.5066 0.0196 0.4431 :VZZ001: EFG INSIDE SPHERE 1 = 1.728019 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907249 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6884 0.0984 0.0102 0.5638 1.1246 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1471 0.0177 -0.3350 0.0014 -1.4308 0.0004 -1.9315 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4136 1.6707 0.4123 0.0970 0.5003 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.384930 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419145 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4932 0.0472 0.0133 1.4800 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3117 0.3254 0.0162 0.3703 0.0041 0.3577 :VZZ003: EFG INSIDE SPHERE 3 = 1.299383 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446571 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3484 0.3606 0.3467 0.1566 0.3756 :VZZ004: EFG INSIDE SPHERE 4 = 1.126594 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.374731180 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1094968067 = 26.1037704467 sum_i Sigma_oo(i)*n(i)/2= 81.4798830251 *n/2= 81.4940476998 :EORB -0.644517149972 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212192007 Ry :2S 001: 2S -59.139735433 Ry :2PP001: 2P* -50.841687305 Ry :2P 001: 2P -49.924285572 Ry :3S 001: 3S -5.805064356 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.291 0.000 0.000 -398.291 :1S 002: 1S -152.080461830 Ry :2S 002: 2S -11.709619556 Ry :2PP002: 2P* -8.114993695 Ry :2P 002: 2P -8.047678260 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507945564 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.511 0.000 0.000 -790.511 :1S 004: 1S -2844.632015606 Ry :2S 004: 2S -451.616208818 Ry :2PP004: 2P* -425.830510273 Ry :2P 004: 2P -395.465159843 Ry :3S 004: 3S -95.621120660 Ry :3PP004: 3P* -84.755157551 Ry :3P 004: 3P -78.836676783 Ry :3DD004: 3D* -59.814826886 Ry :3D 004: 3D -58.548669679 Ry :4S 004: 4S -18.327277498 Ry :4PP004: 4P* -14.330489573 Ry :4P 004: 4P -13.072753425 Ry :4DD004: 4D* -6.524415486 Ry :4D 004: 4D -6.306313136 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198404 0.000000 14883.118527 14889.316931 :RTO002: 2 12.230072 0.000000 2355.950441 2368.180513 :RTO003: 3 15.205305 0.000000 304.047035 319.252340 :RTO004: 4 321.399890 0.000000 350518.775351 350840.175241 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211834 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8648993 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9063185 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191446 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437668 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7293644 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671716 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056938 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189133 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435392 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016635 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005635 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001812 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001845 :DIS : CHARGE DISTANCE ( 0.0016635 for atom 1 spin 1) 0.0006482 :BIG check (qbig,qrms,qtot) 0.555D-03 0.628D-03 0.648D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73790 DISTAN 0.0002158 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0004037 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 432 :INFO : Reduction 10.8233 Expected 0.9767 Next 0.0799 All 12.2791 :INFO : Bounds 0.512D-01 0.200D+00 0.125D+01 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 3.778 RED 10.823 PRED 0.977 NEXT 0.080 :INFO : DMIXM and Projections 0.512D-01 0.799D-01 :DIRP : |BROYD|= 0.593D-04 |PRATT|= 0.157D-03 ANGLE= 81.5 DEGREES :DIRB : |BROYD|= 0.151D-03 |PRATT|= 0.880D-03 ANGLE= 73.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7293654 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671668 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056967 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189122 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435417 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552884 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.261 0.000 0.000 48.261 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.463 0.000 0.000 127.463 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.261 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.463 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.261000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.463000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE828:828. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51533E+00 :EFG001: EFG = 1.61954 *10**21 V / m**2 V20 TOT/SRF= 1.40256 -0.07393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80977 0.00000 0.00000 -0.80977 0.00000 0.00000 0.00000 -0.80977 0.00000 0.00000 -0.80977 0.00000 0.00000 0.00000 1.61954 0.00000 0.00000 1.61954 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33867E+00 :EFG002: EFG = -0.47030 *10**21 V / m**2 V20 TOT/SRF= -0.40729 -0.05026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23515 0.00000 0.00000 0.23515 0.00000 0.00000 0.00000 0.23515 0.00000 0.00000 0.23515 0.00000 0.00000 0.00000 -0.47030 0.00000 0.00000 -0.47030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66610E+00 :EFG003: EFG = 1.22460 *10**21 V / m**2 V20 TOT/SRF= 1.06053 -0.05367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61230 0.00000 0.00000 -0.61230 0.00000 0.00000 0.00000 -0.61230 0.00000 0.00000 -0.61230 0.00000 0.00000 0.00000 1.22460 0.00000 0.00000 1.22460 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10409E+00 :EFG004: EFG = 1.12152 *10**21 V / m**2 V20 TOT/SRF= 0.97127 0.00522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56076 0.00000 0.00000 -0.56076 0.00000 0.00000 0.00000 -0.56076 0.00000 0.00000 -0.56076 0.00000 0.00000 0.00000 1.12152 0.00000 0.00000 1.12152 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.586 0.000 0.000 446.586 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 917.851 0.000 0.000 917.851 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4691328E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4691328E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818168E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818168E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748385E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748385E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125169E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125169E-02 :DEN : DENSITY INTEGRALS = -15949.689941 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22498 -0.39620 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61770 0.22498 -0.84268 v5,v5c,v5x -1.21068 -0.39620 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00378 -0.64519 v5,v5c,v5x 0.35859 1.00378 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3181259 -3.3181259 -3.3130197 -3.3130197 -3.3043135 :EIG00006: -3.3031657 -1.6916078 -1.6741675 -0.7680053 -0.6603989 :EIG00011: -0.5032964 -0.5032964 -0.4785752 -0.4682720 -0.4682720 :EIG00016: -0.3798682 -0.2201955 -0.1124635 0.2690049 0.3086801 :EIG00021: 0.3145418 0.3305331 0.3305331 0.3437710 0.3437710 :EIG00026: 0.3573839 0.4012959 0.4066113 0.4066113 0.4520902 :EIG00031: 0.4520902 0.5175027 0.5508099 0.5812313 0.5854985 :EIG00036: 0.5854985 0.6055816 0.7367712 0.7877295 0.8008746 :EIG00041: 0.8008746 0.8123740 0.8753696 0.8800252 0.8892034 :EIG00046: 0.8892034 0.8987296 0.8987296 0.9005364 0.9022061 :EIG00051: 0.9105617 0.9105617 0.9147917 0.9193500 0.9239131 :EIG00056: 0.9239131 0.9549496 0.9734311 1.0000019 1.0323311 :EIG00061: 1.0556463 1.0892568 1.1239735 1.1239735 1.1247290 :EIG00066: 1.1299558 1.1299558 1.2249289 1.2981001 1.2981001 :EIG00071: 1.3101597 1.3895885 1.4508863 1.4508863 1.4803679 :EIG00076: 1.5034820 1.5183291 1.5730176 1.6780241 1.6780241 :EIG00081: 1.7020660 1.7509087 1.7509087 1.9063683 1.9476862 :EIG00086: 1.9476862 1.9626833 1.9910375 1.9910375 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383769 0.448949 2.00000000 :BAN00029: 29 0.401320 0.452671 2.00000000 :BAN00030: 30 0.424916 0.463216 2.00000000 :BAN00031: 31 0.452090 0.478394 2.00000000 :BAN00032: 32 0.464914 0.523428 2.00000000 :BAN00033: 33 0.491847 0.550810 2.00000000 :BAN00034: 34 0.493467 0.585930 1.99831901 :BAN00035: 35 0.521661 0.585930 1.99669735 :BAN00036: 36 0.530845 0.599570 1.77860494 :BAN00037: 37 0.550963 0.708257 0.12086416 :BAN00038: 38 0.552476 0.738377 0.10551453 :BAN00039: 39 0.628160 0.788887 0.00000000 :BAN00040: 40 0.628583 0.800875 0.00000000 :BAN00041: 41 0.791852 0.876758 0.00000000 :BAN00042: 42 0.812374 0.877975 0.00000000 :BAN00043: 43 0.856613 0.883985 0.00000000 Energy to separate low and high energystates: 0.16520 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08404 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65487 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866455 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1078 0.0246 2.0967 4.2799 0.0000 1.2482 1.2977 1.0869 2.4750 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0971 -0.1869 6.0593 -3.2705 0.0903 -0.1324 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3174 0.4108 6.0175 0.5066 0.0196 0.4431 :VZZ001: EFG INSIDE SPHERE 1 = 1.729221 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907242 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6884 0.0983 0.0102 0.5638 1.1246 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1471 0.0177 -0.3350 0.0014 -1.4308 0.0004 -1.9315 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4136 1.6707 0.4123 0.0970 0.5003 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.384819 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419146 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4932 0.0472 0.0133 1.4800 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3117 0.3254 0.0162 0.3703 0.0041 0.3577 :VZZ003: EFG INSIDE SPHERE 3 = 1.299399 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446564 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3484 0.3606 0.3467 0.1566 0.3756 :VZZ004: EFG INSIDE SPHERE 4 = 1.126649 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.374817560 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1094968067 = 26.1037704467 sum_i Sigma_oo(i)*n(i)/2= 81.4798830251 *n/2= 81.4940476998 :EORB -0.644517149972 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212192962 Ry :2S 001: 2S -59.139738397 Ry :2PP001: 2P* -50.841689995 Ry :2P 001: 2P -49.924288287 Ry :3S 001: 3S -5.805069560 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.318 0.000 0.000 -398.318 :1S 002: 1S -152.080461851 Ry :2S 002: 2S -11.709619448 Ry :2PP002: 2P* -8.114993595 Ry :2P 002: 2P -8.047678160 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507945397 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.400 0.000 0.000 -790.400 :1S 004: 1S -2844.632008640 Ry :2S 004: 2S -451.616202075 Ry :2PP004: 2P* -425.830503484 Ry :2P 004: 2P -395.465153071 Ry :3S 004: 3S -95.621114410 Ry :3PP004: 3P* -84.755151273 Ry :3P 004: 3P -78.836670540 Ry :3DD004: 3D* -59.814820562 Ry :3D 004: 3D -58.548663365 Ry :4S 004: 4S -18.327272444 Ry :4PP004: 4P* -14.330484584 Ry :4P 004: 4P -13.072748521 Ry :4DD004: 4D* -6.524410764 Ry :4D 004: 4D -6.306308442 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198416 0.000000 14883.118457 14889.316873 :RTO002: 2 12.230065 0.000000 2355.950435 2368.180500 :RTO003: 3 15.205309 0.000000 304.047036 319.252346 :RTO004: 4 321.399753 0.000000 350518.775323 350840.175076 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211521 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8649285 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9063108 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191457 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437598 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7293654 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671668 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056967 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189122 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435417 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016370 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005539 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001832 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001800 :DIS : CHARGE DISTANCE ( 0.0016370 for atom 1 spin 1) 0.0006385 :BIG check (qbig,qrms,qtot) 0.546D-03 0.618D-03 0.639D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73792 DISTAN 0.0002139 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0003972 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 433 :INFO : Reduction 0.9877 Expected 0.0799 Next 0.0378 All 0.9842 :INFO : Bounds 0.520D-01 0.200D+00 0.264D+01 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 3.803 RED 0.988 PRED 0.080 NEXT 0.038 :INFO : DMIXM and Projections 0.520D-01 0.378D-01 :DIRP : |BROYD|= 0.392D-03 |PRATT|= 0.159D-03 ANGLE= 82.8 DEGREES :DIRB : |BROYD|= 0.789D-03 |PRATT|= 0.880D-03 ANGLE= 98.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7293773 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671757 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056981 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189217 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435159 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552889 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.268 0.000 0.000 48.268 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.451 0.000 0.000 127.451 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.268 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.451 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.268000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.451000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE829:829. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51531E+00 :EFG001: EFG = 1.62060 *10**21 V / m**2 V20 TOT/SRF= 1.40348 -0.07393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81030 0.00000 0.00000 -0.81030 0.00000 0.00000 0.00000 -0.81030 0.00000 0.00000 -0.81030 0.00000 0.00000 0.00000 1.62060 0.00000 0.00000 1.62060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33867E+00 :EFG002: EFG = -0.46827 *10**21 V / m**2 V20 TOT/SRF= -0.40554 -0.05022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23414 0.00000 0.00000 0.23414 0.00000 0.00000 0.00000 0.23414 0.00000 0.00000 0.23414 0.00000 0.00000 0.00000 -0.46827 0.00000 0.00000 -0.46827 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66610E+00 :EFG003: EFG = 1.22498 *10**21 V / m**2 V20 TOT/SRF= 1.06086 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61249 0.00000 0.00000 -0.61249 0.00000 0.00000 0.00000 -0.61249 0.00000 0.00000 -0.61249 0.00000 0.00000 0.00000 1.22498 0.00000 0.00000 1.22498 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10409E+00 :EFG004: EFG = 1.11752 *10**21 V / m**2 V20 TOT/SRF= 0.96780 0.00524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55876 0.00000 0.00000 -0.55876 0.00000 0.00000 0.00000 -0.55876 0.00000 0.00000 -0.55876 0.00000 0.00000 0.00000 1.11752 0.00000 0.00000 1.11752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.825 0.000 0.000 446.825 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.243 0.000 0.000 919.243 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4691885E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4691885E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819395E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819395E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748413E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748413E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125377E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125377E-02 :DEN : DENSITY INTEGRALS = -15949.685146 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22498 -0.39621 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61770 0.22498 -0.84268 v5,v5c,v5x -1.21068 -0.39621 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00378 -0.64520 v5,v5c,v5x 0.35859 1.00378 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3181286 -3.3181286 -3.3130224 -3.3130224 -3.3043212 :EIG00006: -3.3031734 -1.6916187 -1.6741785 -0.7680024 -0.6603920 :EIG00011: -0.5033020 -0.5033020 -0.4785865 -0.4682777 -0.4682777 :EIG00016: -0.3798760 -0.2202043 -0.1124669 0.2690057 0.3086780 :EIG00021: 0.3145488 0.3305358 0.3305358 0.3437665 0.3437665 :EIG00026: 0.3573820 0.4012898 0.4066064 0.4066064 0.4520941 :EIG00031: 0.4520941 0.5174970 0.5508052 0.5812291 0.5854922 :EIG00036: 0.5854922 0.6055782 0.7367713 0.7877267 0.8008740 :EIG00041: 0.8008740 0.8123671 0.8753609 0.8800025 0.8891833 :EIG00046: 0.8891833 0.8987090 0.8987090 0.9005165 0.9021880 :EIG00051: 0.9105381 0.9105381 0.9147832 0.9193285 0.9238907 :EIG00056: 0.9238907 0.9549505 0.9734100 0.9999970 1.0323174 :EIG00061: 1.0556431 1.0892526 1.1239694 1.1239694 1.1247311 :EIG00066: 1.1299475 1.1299475 1.2249247 1.2980981 1.2980981 :EIG00071: 1.3101594 1.3895830 1.4508825 1.4508825 1.4803643 :EIG00076: 1.5034795 1.5183265 1.5730145 1.6780189 1.6780189 :EIG00081: 1.7020542 1.7509097 1.7509097 1.9063668 1.9476866 :EIG00086: 1.9476866 1.9626766 1.9910324 1.9910324 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383770 0.448941 2.00000000 :BAN00029: 29 0.401314 0.452673 2.00000000 :BAN00030: 30 0.424917 0.463210 2.00000000 :BAN00031: 31 0.452094 0.478388 2.00000000 :BAN00032: 32 0.464909 0.523422 2.00000000 :BAN00033: 33 0.491846 0.550805 2.00000000 :BAN00034: 34 0.493461 0.585924 1.99832520 :BAN00035: 35 0.521655 0.585924 1.99671279 :BAN00036: 36 0.530842 0.599569 1.77858722 :BAN00037: 37 0.550960 0.708256 0.12086303 :BAN00038: 38 0.552474 0.738377 0.10551176 :BAN00039: 39 0.628155 0.788885 0.00000000 :BAN00040: 40 0.628578 0.800874 0.00000000 :BAN00041: 41 0.791851 0.876737 0.00000000 :BAN00042: 42 0.812367 0.877957 0.00000000 :BAN00043: 43 0.856601 0.883968 0.00000000 Energy to separate low and high energystates: 0.16519 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08403 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65487 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866487 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1078 0.0246 2.0967 4.2799 0.0000 1.2482 1.2977 1.0869 2.4751 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0971 -0.1869 6.0593 -3.2705 0.0903 -0.1324 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3174 0.4108 6.0175 0.5066 0.0196 0.4431 :VZZ001: EFG INSIDE SPHERE 1 = 1.727757 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907228 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6884 0.0984 0.0102 0.5638 1.1246 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1471 0.0178 -0.3350 0.0014 -1.4308 0.0004 -1.9315 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4136 1.6707 0.4123 0.0970 0.5003 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.384952 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419114 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4932 0.0472 0.0133 1.4800 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3117 0.3254 0.0162 0.3703 0.0041 0.3577 :VZZ003: EFG INSIDE SPHERE 3 = 1.299287 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446595 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3484 0.3606 0.3467 0.1566 0.3756 :VZZ004: EFG INSIDE SPHERE 4 = 1.127620 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.375064678 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1094968067 = 26.1037704467 sum_i Sigma_oo(i)*n(i)/2= 81.4798830251 *n/2= 81.4940476998 :EORB -0.644517149972 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212221860 Ry :2S 001: 2S -59.139752532 Ry :2PP001: 2P* -50.841706047 Ry :2P 001: 2P -49.924304170 Ry :3S 001: 3S -5.805073340 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.460 0.000 0.000 -398.460 :1S 002: 1S -152.080454619 Ry :2S 002: 2S -11.709618568 Ry :2PP002: 2P* -8.114992197 Ry :2P 002: 2P -8.047676784 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507928989 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.643 0.000 0.000 -791.643 :1S 004: 1S -2844.632068960 Ry :2S 004: 2S -451.616259570 Ry :2PP004: 2P* -425.830561541 Ry :2P 004: 2P -395.465210924 Ry :3S 004: 3S -95.621165966 Ry :3PP004: 3P* -84.755203164 Ry :3P 004: 3P -78.836722013 Ry :3DD004: 3D* -59.814873005 Ry :3D 004: 3D -58.548715679 Ry :4S 004: 4S -18.327309935 Ry :4PP004: 4P* -14.330521333 Ry :4P 004: 4P -13.072784283 Ry :4DD004: 4D* -6.524444416 Ry :4D 004: 4D -6.306341755 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198474 0.000000 14883.119138 14889.317611 :RTO002: 2 12.230057 0.000000 2355.950524 2368.180580 :RTO003: 3 15.205266 0.000000 304.047024 319.252290 :RTO004: 4 321.400973 0.000000 350518.776809 350840.177782 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211159 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8649604 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062976 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191143 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437906 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7293773 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671757 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056981 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189217 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435159 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016364 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005398 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001488 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002011 :DIS : CHARGE DISTANCE ( 0.0016364 for atom 1 spin 1) 0.0006315 :BIG check (qbig,qrms,qtot) 0.545D-03 0.616D-03 0.632D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73773 DISTAN 0.0002079 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0003964 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 434 :INFO : Reduction 0.9851 Expected 0.0378 Next 0.0340 All 0.9972 :INFO : Bounds 0.522D-01 0.200D+00 0.294D+01 0.522D-01 :DIRM : MEMORY 8/8 RESCALE 3.832 RED 0.985 PRED 0.038 NEXT 0.034 :INFO : DMIXM and Projections 0.522D-01 0.340D-01 :DIRP : |BROYD|= 0.272D-04 |PRATT|= 0.156D-03 ANGLE= 88.4 DEGREES :DIRB : |BROYD|= 0.615D-04 |PRATT|= 0.881D-03 ANGLE= 101.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7293773 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671767 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056986 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189206 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435154 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552896 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.365 0.000 0.000 48.365 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.600 0.000 0.000 127.600 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.365 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.600 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.365000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.600000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE830:830. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51531E+00 :EFG001: EFG = 1.62018 *10**21 V / m**2 V20 TOT/SRF= 1.40312 -0.07393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81009 0.00000 0.00000 -0.81009 0.00000 0.00000 0.00000 -0.81009 0.00000 0.00000 -0.81009 0.00000 0.00000 0.00000 1.62018 0.00000 0.00000 1.62018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33867E+00 :EFG002: EFG = -0.46805 *10**21 V / m**2 V20 TOT/SRF= -0.40534 -0.05021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23402 0.00000 0.00000 0.23402 0.00000 0.00000 0.00000 0.23402 0.00000 0.00000 0.23402 0.00000 0.00000 0.00000 -0.46805 0.00000 0.00000 -0.46805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66610E+00 :EFG003: EFG = 1.22502 *10**21 V / m**2 V20 TOT/SRF= 1.06090 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61251 0.00000 0.00000 -0.61251 0.00000 0.00000 0.00000 -0.61251 0.00000 0.00000 -0.61251 0.00000 0.00000 0.00000 1.22502 0.00000 0.00000 1.22502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10409E+00 :EFG004: EFG = 1.11727 *10**21 V / m**2 V20 TOT/SRF= 0.96758 0.00524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55863 0.00000 0.00000 -0.55863 0.00000 0.00000 0.00000 -0.55863 0.00000 0.00000 -0.55863 0.00000 0.00000 0.00000 1.11727 0.00000 0.00000 1.11727 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.834 0.000 0.000 446.834 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.325 0.000 0.000 919.325 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4691963E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4691963E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819469E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819469E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748408E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748408E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125386E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125386E-02 :DEN : DENSITY INTEGRALS = -15949.685082 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22498 -0.39621 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61770 0.22498 -0.84268 v5,v5c,v5x -1.21068 -0.39621 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00378 -0.64520 v5,v5c,v5x 0.35859 1.00378 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3181281 -3.3181281 -3.3130219 -3.3130219 -3.3043193 :EIG00006: -3.3031714 -1.6916190 -1.6741787 -0.7680034 -0.6603936 :EIG00011: -0.5033021 -0.5033021 -0.4785869 -0.4682777 -0.4682777 :EIG00016: -0.3798767 -0.2202047 -0.1124669 0.2690051 0.3086783 :EIG00021: 0.3145478 0.3305348 0.3305348 0.3437669 0.3437669 :EIG00026: 0.3573813 0.4012897 0.4066064 0.4066064 0.4520928 :EIG00031: 0.4520928 0.5174982 0.5508053 0.5812301 0.5854928 :EIG00036: 0.5854928 0.6055783 0.7367712 0.7877272 0.8008747 :EIG00041: 0.8008747 0.8123672 0.8753607 0.8800018 0.8891828 :EIG00046: 0.8891828 0.8987085 0.8987085 0.9005161 0.9021876 :EIG00051: 0.9105376 0.9105376 0.9147830 0.9193279 0.9238902 :EIG00056: 0.9238902 0.9549507 0.9734095 0.9999968 1.0323171 :EIG00061: 1.0556430 1.0892525 1.1239691 1.1239691 1.1247309 :EIG00066: 1.1299470 1.1299470 1.2249244 1.2980979 1.2980979 :EIG00071: 1.3101593 1.3895828 1.4508824 1.4508824 1.4803645 :EIG00076: 1.5034797 1.5183264 1.5730143 1.6780188 1.6780188 :EIG00081: 1.7020536 1.7509094 1.7509094 1.9063670 1.9476865 :EIG00086: 1.9476865 1.9626763 1.9910323 1.9910323 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383769 0.448940 2.00000000 :BAN00029: 29 0.401313 0.452672 2.00000000 :BAN00030: 30 0.424916 0.463211 2.00000000 :BAN00031: 31 0.452093 0.478388 2.00000000 :BAN00032: 32 0.464910 0.523423 2.00000000 :BAN00033: 33 0.491846 0.550805 2.00000000 :BAN00034: 34 0.493461 0.585924 1.99832544 :BAN00035: 35 0.521656 0.585924 1.99671335 :BAN00036: 36 0.530842 0.599570 1.77858227 :BAN00037: 37 0.550961 0.708256 0.12086495 :BAN00038: 38 0.552474 0.738376 0.10551399 :BAN00039: 39 0.628156 0.788886 0.00000000 :BAN00040: 40 0.628579 0.800875 0.00000000 :BAN00041: 41 0.791851 0.876737 0.00000000 :BAN00042: 42 0.812367 0.877956 0.00000000 :BAN00043: 43 0.856601 0.883968 0.00000000 Energy to separate low and high energystates: 0.16519 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08404 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65487 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866481 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1078 0.0246 2.0967 4.2799 0.0000 1.2482 1.2977 1.0869 2.4751 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0971 -0.1869 6.0593 -3.2705 0.0903 -0.1324 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3174 0.4108 6.0175 0.5066 0.0196 0.4431 :VZZ001: EFG INSIDE SPHERE 1 = 1.728168 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907229 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6884 0.0984 0.0102 0.5638 1.1246 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1471 0.0178 -0.3350 0.0014 -1.4308 0.0004 -1.9315 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4136 1.6707 0.4123 0.0970 0.5003 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.384969 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419118 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4932 0.0472 0.0133 1.4800 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3117 0.3254 0.0162 0.3703 0.0041 0.3577 :VZZ003: EFG INSIDE SPHERE 3 = 1.299274 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446594 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3484 0.3606 0.3467 0.1566 0.3756 :VZZ004: EFG INSIDE SPHERE 4 = 1.127683 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.375068419 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1094968067 = 26.1037704467 sum_i Sigma_oo(i)*n(i)/2= 81.4798830251 *n/2= 81.4940476998 :EORB -0.644517149972 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212221488 Ry :2S 001: 2S -59.139751379 Ry :2PP001: 2P* -50.841704986 Ry :2P 001: 2P -49.924303101 Ry :3S 001: 3S -5.805072268 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.463 0.000 0.000 -398.463 :1S 002: 1S -152.080453855 Ry :2S 002: 2S -11.709618214 Ry :2PP002: 2P* -8.114991809 Ry :2P 002: 2P -8.047676397 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507931880 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.714 0.000 0.000 -791.714 :1S 004: 1S -2844.632069617 Ry :2S 004: 2S -451.616260336 Ry :2PP004: 2P* -425.830562277 Ry :2P 004: 2P -395.465211670 Ry :3S 004: 3S -95.621166955 Ry :3PP004: 3P* -84.755204144 Ry :3P 004: 3P -78.836722999 Ry :3DD004: 3D* -59.814873967 Ry :3D 004: 3D -58.548716644 Ry :4S 004: 4S -18.327310837 Ry :4PP004: 4P* -14.330522220 Ry :4P 004: 4P -13.072785154 Ry :4DD004: 4D* -6.524445239 Ry :4D 004: 4D -6.306342571 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198476 0.000000 14883.119179 14889.317655 :RTO002: 2 12.230055 0.000000 2355.950535 2368.180590 :RTO003: 3 15.205273 0.000000 304.047025 319.252297 :RTO004: 4 321.400989 0.000000 350518.776807 350840.177796 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211174 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8649550 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062984 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191184 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437904 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7293773 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671767 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056986 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189206 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435154 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016431 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005400 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001533 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002008 :DIS : CHARGE DISTANCE ( 0.0016431 for atom 1 spin 1) 0.0006343 :BIG check (qbig,qrms,qtot) 0.548D-03 0.618D-03 0.634D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73772 DISTAN 0.0002078 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0003982 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 435 :INFO : Reduction 1.0020 Expected 0.0340 Next 0.0252 All 1.0043 :INFO : Bounds 0.519D-01 0.200D+00 0.397D+01 0.519D-01 :DIRM : MEMORY 8/8 RESCALE 3.863 RED 1.002 PRED 0.034 NEXT 0.025 :INFO : DMIXM and Projections 0.519D-01 0.252D-01 :DIRP : |BROYD|= 0.795D-04 |PRATT|= 0.157D-03 ANGLE= 100.1 DEGREES :DIRB : |BROYD|= 0.169D-03 |PRATT|= 0.881D-03 ANGLE= 112.8 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7293721 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671845 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056973 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189167 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435155 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552895 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.371 0.000 0.000 48.371 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.611 0.000 0.000 127.611 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.371 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.611 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.371000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.611000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE831:831. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51531E+00 :EFG001: EFG = 1.61962 *10**21 V / m**2 V20 TOT/SRF= 1.40263 -0.07393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80981 0.00000 0.00000 -0.80981 0.00000 0.00000 0.00000 -0.80981 0.00000 0.00000 -0.80981 0.00000 0.00000 0.00000 1.61962 0.00000 0.00000 1.61962 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33867E+00 :EFG002: EFG = -0.46751 *10**21 V / m**2 V20 TOT/SRF= -0.40487 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23375 0.00000 0.00000 0.23375 0.00000 0.00000 0.00000 0.23375 0.00000 0.00000 0.23375 0.00000 0.00000 0.00000 -0.46751 0.00000 0.00000 -0.46751 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66610E+00 :EFG003: EFG = 1.22512 *10**21 V / m**2 V20 TOT/SRF= 1.06099 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61256 0.00000 0.00000 -0.61256 0.00000 0.00000 0.00000 -0.61256 0.00000 0.00000 -0.61256 0.00000 0.00000 0.00000 1.22512 0.00000 0.00000 1.22512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10409E+00 :EFG004: EFG = 1.11653 *10**21 V / m**2 V20 TOT/SRF= 0.96694 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55827 0.00000 0.00000 -0.55827 0.00000 0.00000 0.00000 -0.55827 0.00000 0.00000 -0.55827 0.00000 0.00000 0.00000 1.11653 0.00000 0.00000 1.11653 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.781 0.000 0.000 446.781 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.484 0.000 0.000 919.484 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692156E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692156E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819689E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819689E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748386E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748386E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125400E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125400E-02 :DEN : DENSITY INTEGRALS = -15949.685329 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22497 -0.39620 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61771 0.22497 -0.84268 v5,v5c,v5x -1.21067 -0.39620 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00378 -0.64520 v5,v5c,v5x 0.35859 1.00378 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3181183 -3.3181183 -3.3130120 -3.3130120 -3.3043079 :EIG00006: -3.3031601 -1.6916212 -1.6741808 -0.7680094 -0.6604015 :EIG00011: -0.5033045 -0.5033045 -0.4785891 -0.4682797 -0.4682797 :EIG00016: -0.3798800 -0.2202025 -0.1124646 0.2690038 0.3086815 :EIG00021: 0.3145416 0.3305295 0.3305295 0.3437724 0.3437724 :EIG00026: 0.3573809 0.4012975 0.4066102 0.4066102 0.4520863 :EIG00031: 0.4520863 0.5175063 0.5508139 0.5812357 0.5855005 :EIG00036: 0.5855005 0.6055874 0.7367705 0.7877290 0.8008795 :EIG00041: 0.8008795 0.8123666 0.8753657 0.8799990 0.8891808 :EIG00046: 0.8891808 0.8987067 0.8987067 0.9005144 0.9021859 :EIG00051: 0.9105357 0.9105357 0.9147834 0.9193255 0.9238882 :EIG00056: 0.9238882 0.9549490 0.9734088 0.9999948 1.0323163 :EIG00061: 1.0556409 1.0892533 1.1239690 1.1239690 1.1247289 :EIG00066: 1.1299459 1.1299459 1.2249236 1.2980970 1.2980970 :EIG00071: 1.3101582 1.3895830 1.4508824 1.4508824 1.4803681 :EIG00076: 1.5034818 1.5183269 1.5730127 1.6780199 1.6780199 :EIG00081: 1.7020553 1.7509076 1.7509076 1.9063682 1.9476861 :EIG00086: 1.9476861 1.9626761 1.9910332 1.9910332 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383766 0.448944 2.00000000 :BAN00029: 29 0.401321 0.452668 2.00000000 :BAN00030: 30 0.424912 0.463218 2.00000000 :BAN00031: 31 0.452086 0.478396 2.00000000 :BAN00032: 32 0.464917 0.523431 2.00000000 :BAN00033: 33 0.491851 0.550814 2.00000000 :BAN00034: 34 0.493469 0.585932 1.99832192 :BAN00035: 35 0.521664 0.585932 1.99670494 :BAN00036: 36 0.530850 0.599574 1.77857705 :BAN00037: 37 0.550966 0.708260 0.12086594 :BAN00038: 38 0.552480 0.738376 0.10551775 :BAN00039: 39 0.628164 0.788890 0.00000000 :BAN00040: 40 0.628587 0.800879 0.00000000 :BAN00041: 41 0.791856 0.876734 0.00000000 :BAN00042: 42 0.812367 0.877955 0.00000000 :BAN00043: 43 0.856600 0.883967 0.00000000 Energy to separate low and high energystates: 0.16519 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08404 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65488 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866421 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1078 0.0246 2.0967 4.2799 0.0000 1.2482 1.2977 1.0869 2.4750 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0971 -0.1869 6.0593 -3.2705 0.0903 -0.1324 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3174 0.4108 6.0175 0.5066 0.0196 0.4431 :VZZ001: EFG INSIDE SPHERE 1 = 1.728947 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907243 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6884 0.0984 0.0102 0.5638 1.1246 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1471 0.0178 -0.3350 0.0014 -1.4308 0.0004 -1.9315 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4136 1.6707 0.4123 0.0970 0.5003 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.385125 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419137 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4932 0.0472 0.0133 1.4800 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3117 0.3254 0.0162 0.3703 0.0041 0.3577 :VZZ003: EFG INSIDE SPHERE 3 = 1.299230 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446596 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5547 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3484 0.3606 0.3467 0.1566 0.3756 :VZZ004: EFG INSIDE SPHERE 4 = 1.127665 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.374931809 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1094968067 = 26.1037704467 sum_i Sigma_oo(i)*n(i)/2= 81.4798830251 *n/2= 81.4940476998 :EORB -0.644517149972 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212213471 Ry :2S 001: 2S -59.139741031 Ry :2PP001: 2P* -50.841694925 Ry :2P 001: 2P -49.924293016 Ry :3S 001: 3S -5.805061627 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.413 0.000 0.000 -398.413 :1S 002: 1S -152.080452373 Ry :2S 002: 2S -11.709617124 Ry :2PP002: 2P* -8.114990685 Ry :2P 002: 2P -8.047675273 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507944868 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.849 0.000 0.000 -791.849 :1S 004: 1S -2844.632068346 Ry :2S 004: 2S -451.616259781 Ry :2PP004: 2P* -425.830561553 Ry :2P 004: 2P -395.465211004 Ry :3S 004: 3S -95.621167853 Ry :3PP004: 3P* -84.755204973 Ry :3P 004: 3P -78.836723895 Ry :3DD004: 3D* -59.814874672 Ry :3D 004: 3D -58.548717373 Ry :4S 004: 4S -18.327312813 Ry :4PP004: 4P* -14.330524210 Ry :4P 004: 4P -13.072787178 Ry :4DD004: 4D* -6.524447292 Ry :4D 004: 4D -6.306344633 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198460 0.000000 14883.119288 14889.317748 :RTO002: 2 12.230056 0.000000 2355.950570 2368.180625 :RTO003: 3 15.205297 0.000000 304.047029 319.252326 :RTO004: 4 321.400980 0.000000 350518.776567 350840.177547 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211682 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8648948 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9063128 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191370 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437922 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7293721 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671845 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056973 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189167 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435155 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016994 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005541 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001731 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002016 :DIS : CHARGE DISTANCE ( 0.0016994 for atom 1 spin 1) 0.0006570 :BIG check (qbig,qrms,qtot) 0.566D-03 0.639D-03 0.657D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73770 DISTAN 0.0002111 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0004123 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 436 :INFO : Reduction 1.0256 Expected 0.0252 Next 0.0246 All 1.0349 :INFO : Bounds 0.502D-01 0.200D+00 0.407D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.898 RED 1.026 PRED 0.025 NEXT 0.025 :INFO : DMIXM and Projections 0.502D-01 0.246D-01 :DIRP : |BROYD|= 0.584D-05 |PRATT|= 0.155D-03 ANGLE= 143.4 DEGREES :DIRB : |BROYD|= 0.156D-04 |PRATT|= 0.881D-03 ANGLE= 113.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7293698 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671859 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056969 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189169 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435154 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552883 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.368 0.000 0.000 48.368 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.635 0.000 0.000 127.635 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.368 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.635 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.368000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.635000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE832:832. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51531E+00 :EFG001: EFG = 1.61960 *10**21 V / m**2 V20 TOT/SRF= 1.40261 -0.07393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80980 0.00000 0.00000 -0.80980 0.00000 0.00000 0.00000 -0.80980 0.00000 0.00000 -0.80980 0.00000 0.00000 0.00000 1.61960 0.00000 0.00000 1.61960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33867E+00 :EFG002: EFG = -0.46748 *10**21 V / m**2 V20 TOT/SRF= -0.40485 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23374 0.00000 0.00000 0.23374 0.00000 0.00000 0.00000 0.23374 0.00000 0.00000 0.23374 0.00000 0.00000 0.00000 -0.46748 0.00000 0.00000 -0.46748 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66610E+00 :EFG003: EFG = 1.22513 *10**21 V / m**2 V20 TOT/SRF= 1.06099 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61256 0.00000 0.00000 -0.61256 0.00000 0.00000 0.00000 -0.61256 0.00000 0.00000 -0.61256 0.00000 0.00000 0.00000 1.22513 0.00000 0.00000 1.22513 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10409E+00 :EFG004: EFG = 1.11650 *10**21 V / m**2 V20 TOT/SRF= 0.96692 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55825 0.00000 0.00000 -0.55825 0.00000 0.00000 0.00000 -0.55825 0.00000 0.00000 -0.55825 0.00000 0.00000 0.00000 1.11650 0.00000 0.00000 1.11650 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.764 0.000 0.000 446.764 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.467 0.000 0.000 919.467 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692186E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692186E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819694E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819694E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748386E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748386E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125400E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125400E-02 :DEN : DENSITY INTEGRALS = -15949.685364 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22497 -0.39620 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61771 0.22497 -0.84268 v5,v5c,v5x -1.21067 -0.39620 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00378 -0.64520 v5,v5c,v5x 0.35859 1.00378 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3181168 -3.3181168 -3.3130105 -3.3130105 -3.3043062 :EIG00006: -3.3031583 -1.6916217 -1.6741813 -0.7680098 -0.6604019 :EIG00011: -0.5033050 -0.5033050 -0.4785895 -0.4682803 -0.4682803 :EIG00016: -0.3798803 -0.2202019 -0.1124641 0.2690038 0.3086820 :EIG00021: 0.3145412 0.3305292 0.3305292 0.3437734 0.3437734 :EIG00026: 0.3573813 0.4012990 0.4066110 0.4066110 0.4520861 :EIG00031: 0.4520861 0.5175076 0.5508154 0.5812365 0.5855018 :EIG00036: 0.5855018 0.6055889 0.7367705 0.7877291 0.8008801 :EIG00041: 0.8008801 0.8123664 0.8753667 0.8799985 0.8891802 :EIG00046: 0.8891802 0.8987063 0.8987063 0.9005139 0.9021856 :EIG00051: 0.9105353 0.9105353 0.9147835 0.9193250 0.9238877 :EIG00056: 0.9238877 0.9549484 0.9734087 0.9999944 1.0323162 :EIG00061: 1.0556404 1.0892535 1.1239690 1.1239690 1.1247287 :EIG00066: 1.1299458 1.1299458 1.2249237 1.2980969 1.2980969 :EIG00071: 1.3101582 1.3895831 1.4508825 1.4508825 1.4803688 :EIG00076: 1.5034822 1.5183271 1.5730124 1.6780202 1.6780202 :EIG00081: 1.7020559 1.7509075 1.7509075 1.9063683 1.9476861 :EIG00086: 1.9476861 1.9626763 1.9910333 1.9910333 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383766 0.448944 2.00000000 :BAN00029: 29 0.401323 0.452668 2.00000000 :BAN00030: 30 0.424912 0.463219 2.00000000 :BAN00031: 31 0.452086 0.478397 2.00000000 :BAN00032: 32 0.464918 0.523433 2.00000000 :BAN00033: 33 0.491851 0.550815 2.00000000 :BAN00034: 34 0.493471 0.585933 1.99832158 :BAN00035: 35 0.521665 0.585933 1.99670403 :BAN00036: 36 0.530851 0.599575 1.77858769 :BAN00037: 37 0.550967 0.708260 0.12086734 :BAN00038: 38 0.552481 0.738376 0.10551935 :BAN00039: 39 0.628166 0.788890 0.00000000 :BAN00040: 40 0.628589 0.800880 0.00000000 :BAN00041: 41 0.791856 0.876734 0.00000000 :BAN00042: 42 0.812366 0.877954 0.00000000 :BAN00043: 43 0.856600 0.883966 0.00000000 Energy to separate low and high energystates: 0.16519 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08404 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65488 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866411 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1078 0.0246 2.0967 4.2799 0.0000 1.2482 1.2977 1.0869 2.4750 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0971 -0.1869 6.0593 -3.2705 0.0903 -0.1324 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3174 0.4108 6.0175 0.5066 0.0196 0.4431 :VZZ001: EFG INSIDE SPHERE 1 = 1.729083 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907246 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6884 0.0984 0.0102 0.5638 1.1246 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1471 0.0178 -0.3350 0.0014 -1.4308 0.0004 -1.9315 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4136 1.6707 0.4123 0.0970 0.5003 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.385144 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419137 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4932 0.0472 0.0133 1.4800 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3117 0.3254 0.0162 0.3703 0.0041 0.3577 :VZZ003: EFG INSIDE SPHERE 3 = 1.299230 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446598 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5547 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3484 0.3606 0.3467 0.1566 0.3756 :VZZ004: EFG INSIDE SPHERE 4 = 1.127628 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.374899028 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1094968067 = 26.1037704467 sum_i Sigma_oo(i)*n(i)/2= 81.4798830251 *n/2= 81.4940476998 :EORB -0.644517149972 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212212402 Ry :2S 001: 2S -59.139739782 Ry :2PP001: 2P* -50.841693704 Ry :2P 001: 2P -49.924291792 Ry :3S 001: 3S -5.805060030 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.401 0.000 0.000 -398.401 :1S 002: 1S -152.080452474 Ry :2S 002: 2S -11.709617059 Ry :2PP002: 2P* -8.114990633 Ry :2P 002: 2P -8.047675220 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507944825 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.833 0.000 0.000 -791.833 :1S 004: 1S -2844.632068437 Ry :2S 004: 2S -451.616259921 Ry :2PP004: 2P* -425.830561683 Ry :2P 004: 2P -395.465211138 Ry :3S 004: 3S -95.621168100 Ry :3PP004: 3P* -84.755205214 Ry :3P 004: 3P -78.836724142 Ry :3DD004: 3D* -59.814874904 Ry :3D 004: 3D -58.548717607 Ry :4S 004: 4S -18.327313206 Ry :4PP004: 4P* -14.330524608 Ry :4P 004: 4P -13.072787584 Ry :4DD004: 4D* -6.524447713 Ry :4D 004: 4D -6.306345056 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198454 0.000000 14883.119296 14889.317750 :RTO002: 2 12.230056 0.000000 2355.950573 2368.180629 :RTO003: 3 15.205296 0.000000 304.047029 319.252324 :RTO004: 4 321.400989 0.000000 350518.776551 350840.177540 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211799 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8648849 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9063152 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191370 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437939 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7293698 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671859 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056969 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189169 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435154 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017078 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005567 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001728 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002030 :DIS : CHARGE DISTANCE ( 0.0017078 for atom 1 spin 1) 0.0006600 :BIG check (qbig,qrms,qtot) 0.569D-03 0.642D-03 0.660D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73771 DISTAN 0.0002118 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0004143 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 437 :INFO : Reduction 1.0042 Expected 0.0246 Next 0.0244 All 1.0047 :INFO : Bounds 0.499D-01 0.200D+00 0.410D+01 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 3.934 RED 1.004 PRED 0.025 NEXT 0.024 :INFO : DMIXM and Projections 0.499D-01 0.244D-01 :DIRP : |BROYD|= 0.232D-04 |PRATT|= 0.156D-03 ANGLE= 32.9 DEGREES :DIRB : |BROYD|= 0.627D-04 |PRATT|= 0.881D-03 ANGLE= 68.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7293780 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671806 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056987 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189161 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435156 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552880 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.363 0.000 0.000 48.363 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.634 0.000 0.000 127.634 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.363 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.634 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.363000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.634000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE833:833. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51531E+00 :EFG001: EFG = 1.61954 *10**21 V / m**2 V20 TOT/SRF= 1.40256 -0.07393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80977 0.00000 0.00000 -0.80977 0.00000 0.00000 0.00000 -0.80977 0.00000 0.00000 -0.80977 0.00000 0.00000 0.00000 1.61954 0.00000 0.00000 1.61954 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33867E+00 :EFG002: EFG = -0.46755 *10**21 V / m**2 V20 TOT/SRF= -0.40491 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23378 0.00000 0.00000 0.23378 0.00000 0.00000 0.00000 0.23378 0.00000 0.00000 0.23378 0.00000 0.00000 0.00000 -0.46755 0.00000 0.00000 -0.46755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66610E+00 :EFG003: EFG = 1.22510 *10**21 V / m**2 V20 TOT/SRF= 1.06097 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61255 0.00000 0.00000 -0.61255 0.00000 0.00000 0.00000 -0.61255 0.00000 0.00000 -0.61255 0.00000 0.00000 0.00000 1.22510 0.00000 0.00000 1.22510 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10409E+00 :EFG004: EFG = 1.11662 *10**21 V / m**2 V20 TOT/SRF= 0.96702 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55831 0.00000 0.00000 -0.55831 0.00000 0.00000 0.00000 -0.55831 0.00000 0.00000 -0.55831 0.00000 0.00000 0.00000 1.11662 0.00000 0.00000 1.11662 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.829 0.000 0.000 446.829 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.536 0.000 0.000 919.536 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692082E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692082E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819679E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819679E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748385E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748385E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125401E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125401E-02 :DEN : DENSITY INTEGRALS = -15949.685243 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22497 -0.39621 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61771 0.22497 -0.84268 v5,v5c,v5x -1.21068 -0.39621 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00378 -0.64520 v5,v5c,v5x 0.35859 1.00378 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3181225 -3.3181225 -3.3130163 -3.3130163 -3.3043124 :EIG00006: -3.3031646 -1.6916197 -1.6741793 -0.7680082 -0.6604004 :EIG00011: -0.5033029 -0.5033029 -0.4785879 -0.4682781 -0.4682781 :EIG00016: -0.3798792 -0.2202044 -0.1124659 0.2690035 0.3086800 :EIG00021: 0.3145430 0.3305304 0.3305304 0.3437697 0.3437697 :EIG00026: 0.3573800 0.4012934 0.4066079 0.4066079 0.4520871 :EIG00031: 0.4520871 0.5175029 0.5508097 0.5812336 0.5854969 :EIG00036: 0.5854969 0.6055832 0.7367707 0.7877290 0.8008777 :EIG00041: 0.8008777 0.8123675 0.8753628 0.8800004 0.8891822 :EIG00046: 0.8891822 0.8987079 0.8987079 0.9005158 0.9021870 :EIG00051: 0.9105369 0.9105369 0.9147829 0.9193267 0.9238895 :EIG00056: 0.9238895 0.9549506 0.9734092 0.9999960 1.0323166 :EIG00061: 1.0556425 1.0892528 1.1239688 1.1239688 1.1247297 :EIG00066: 1.1299459 1.1299459 1.2249235 1.2980972 1.2980972 :EIG00071: 1.3101585 1.3895827 1.4508823 1.4508823 1.4803664 :EIG00076: 1.5034808 1.5183265 1.5730135 1.6780191 1.6780191 :EIG00081: 1.7020534 1.7509082 1.7509082 1.9063680 1.9476863 :EIG00086: 1.9476863 1.9626756 1.9910327 1.9910327 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383766 0.448941 2.00000000 :BAN00029: 29 0.401317 0.452668 2.00000000 :BAN00030: 30 0.424912 0.463215 2.00000000 :BAN00031: 31 0.452087 0.478392 2.00000000 :BAN00032: 32 0.464913 0.523428 2.00000000 :BAN00033: 33 0.491849 0.550810 2.00000000 :BAN00034: 34 0.493465 0.585928 1.99832439 :BAN00035: 35 0.521660 0.585928 1.99671086 :BAN00036: 36 0.530847 0.599573 1.77858000 :BAN00037: 37 0.550963 0.708258 0.12086707 :BAN00038: 38 0.552477 0.738376 0.10551768 :BAN00039: 39 0.628160 0.788888 0.00000000 :BAN00040: 40 0.628583 0.800878 0.00000000 :BAN00041: 41 0.791854 0.876736 0.00000000 :BAN00042: 42 0.812368 0.877956 0.00000000 :BAN00043: 43 0.856601 0.883968 0.00000000 Energy to separate low and high energystates: 0.16519 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08404 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65487 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866448 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1078 0.0246 2.0967 4.2799 0.0000 1.2482 1.2977 1.0869 2.4750 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0971 -0.1869 6.0593 -3.2705 0.0903 -0.1324 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3174 0.4108 6.0175 0.5066 0.0196 0.4431 :VZZ001: EFG INSIDE SPHERE 1 = 1.728704 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907237 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6884 0.0984 0.0102 0.5638 1.1246 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1471 0.0178 -0.3350 0.0014 -1.4308 0.0004 -1.9315 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4136 1.6707 0.4123 0.0970 0.5003 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.385073 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419137 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4932 0.0472 0.0133 1.4800 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3117 0.3254 0.0162 0.3703 0.0041 0.3577 :VZZ003: EFG INSIDE SPHERE 3 = 1.299230 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446592 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5547 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3484 0.3606 0.3467 0.1566 0.3756 :VZZ004: EFG INSIDE SPHERE 4 = 1.127781 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.375020413 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1094968067 = 26.1037704467 sum_i Sigma_oo(i)*n(i)/2= 81.4798830251 *n/2= 81.4940476998 :EORB -0.644517149972 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212216096 Ry :2S 001: 2S -59.139744144 Ry :2PP001: 2P* -50.841697957 Ry :2P 001: 2P -49.924296055 Ry :3S 001: 3S -5.805065938 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.449 0.000 0.000 -398.449 :1S 002: 1S -152.080451945 Ry :2S 002: 2S -11.709617224 Ry :2PP002: 2P* -8.114990743 Ry :2P 002: 2P -8.047675334 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507944774 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.896 0.000 0.000 -791.896 :1S 004: 1S -2844.632067973 Ry :2S 004: 2S -451.616259300 Ry :2PP004: 2P* -425.830561094 Ry :2P 004: 2P -395.465210537 Ry :3S 004: 3S -95.621167162 Ry :3PP004: 3P* -84.755204292 Ry :3P 004: 3P -78.836723202 Ry :3DD004: 3D* -59.814874010 Ry :3D 004: 3D -58.548716707 Ry :4S 004: 4S -18.327311764 Ry :4PP004: 4P* -14.330523146 Ry :4P 004: 4P -13.072786092 Ry :4DD004: 4D* -6.524446164 Ry :4D 004: 4D -6.306343497 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198476 0.000000 14883.119270 14889.317746 :RTO002: 2 12.230054 0.000000 2355.950563 2368.180617 :RTO003: 3 15.205300 0.000000 304.047030 319.252330 :RTO004: 4 321.400960 0.000000 350518.776614 350840.177574 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211369 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8649215 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9063061 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191368 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437880 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7293780 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671806 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056987 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189161 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435156 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016768 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005470 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001737 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001981 :DIS : CHARGE DISTANCE ( 0.0016768 for atom 1 spin 1) 0.0006489 :BIG check (qbig,qrms,qtot) 0.559D-03 0.631D-03 0.649D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73769 DISTAN 0.0002088 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0004071 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 438 :INFO : Reduction 0.9840 Expected 0.0244 Next 0.0249 All 0.9827 :INFO : Bounds 0.508D-01 0.200D+00 0.401D+01 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 3.970 RED 0.984 PRED 0.024 NEXT 0.025 :INFO : DMIXM and Projections 0.508D-01 0.249D-01 :DIRP : |BROYD|= 0.694D-05 |PRATT|= 0.158D-03 ANGLE= 32.4 DEGREES :DIRB : |BROYD|= 0.188D-04 |PRATT|= 0.882D-03 ANGLE= 70.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7293793 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671793 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056991 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189163 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435157 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552888 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.380 0.000 0.000 48.380 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.640 0.000 0.000 127.640 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.380 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.640 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.380000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.640000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE834:834. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51531E+00 :EFG001: EFG = 1.61949 *10**21 V / m**2 V20 TOT/SRF= 1.40252 -0.07393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80975 0.00000 0.00000 -0.80975 0.00000 0.00000 0.00000 -0.80975 0.00000 0.00000 -0.80975 0.00000 0.00000 0.00000 1.61949 0.00000 0.00000 1.61949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33867E+00 :EFG002: EFG = -0.46758 *10**21 V / m**2 V20 TOT/SRF= -0.40493 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23379 0.00000 0.00000 0.23379 0.00000 0.00000 0.00000 0.23379 0.00000 0.00000 0.23379 0.00000 0.00000 0.00000 -0.46758 0.00000 0.00000 -0.46758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66610E+00 :EFG003: EFG = 1.22509 *10**21 V / m**2 V20 TOT/SRF= 1.06096 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61255 0.00000 0.00000 -0.61255 0.00000 0.00000 0.00000 -0.61255 0.00000 0.00000 -0.61255 0.00000 0.00000 0.00000 1.22509 0.00000 0.00000 1.22509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10409E+00 :EFG004: EFG = 1.11668 *10**21 V / m**2 V20 TOT/SRF= 0.96707 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55834 0.00000 0.00000 -0.55834 0.00000 0.00000 0.00000 -0.55834 0.00000 0.00000 -0.55834 0.00000 0.00000 0.00000 1.11668 0.00000 0.00000 1.11668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.840 0.000 0.000 446.840 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.538 0.000 0.000 919.538 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692044E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4692044E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819669E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819669E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748384E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748384E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125401E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125401E-02 :DEN : DENSITY INTEGRALS = -15949.685267 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22497 -0.39621 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61771 0.22497 -0.84268 v5,v5c,v5x -1.21068 -0.39621 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00378 -0.64520 v5,v5c,v5x 0.35859 1.00378 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3181235 -3.3181235 -3.3130172 -3.3130172 -3.3043135 :EIG00006: -3.3031656 -1.6916193 -1.6741788 -0.7680077 -0.6603999 :EIG00011: -0.5033024 -0.5033024 -0.4785875 -0.4682776 -0.4682776 :EIG00016: -0.3798789 -0.2202049 -0.1124663 0.2690035 0.3086797 :EIG00021: 0.3145435 0.3305308 0.3305308 0.3437691 0.3437691 :EIG00026: 0.3573799 0.4012924 0.4066074 0.4066074 0.4520876 :EIG00031: 0.4520876 0.5175021 0.5508087 0.5812331 0.5854961 :EIG00036: 0.5854961 0.6055823 0.7367707 0.7877290 0.8008773 :EIG00041: 0.8008773 0.8123678 0.8753622 0.8800009 0.8891827 :EIG00046: 0.8891827 0.8987083 0.8987083 0.9005163 0.9021873 :EIG00051: 0.9105373 0.9105373 0.9147828 0.9193271 0.9238900 :EIG00056: 0.9238900 0.9549510 0.9734093 0.9999963 1.0323168 :EIG00061: 1.0556429 1.0892527 1.1239688 1.1239688 1.1247300 :EIG00066: 1.1299460 1.1299460 1.2249236 1.2980973 1.2980973 :EIG00071: 1.3101586 1.3895827 1.4508823 1.4508823 1.4803660 :EIG00076: 1.5034805 1.5183264 1.5730138 1.6780189 1.6780189 :EIG00081: 1.7020530 1.7509084 1.7509084 1.9063680 1.9476864 :EIG00086: 1.9476864 1.9626755 1.9910326 1.9910326 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383766 0.448940 2.00000000 :BAN00029: 29 0.401316 0.452668 2.00000000 :BAN00030: 30 0.424913 0.463214 2.00000000 :BAN00031: 31 0.452088 0.478391 2.00000000 :BAN00032: 32 0.464913 0.523427 2.00000000 :BAN00033: 33 0.491848 0.550809 2.00000000 :BAN00034: 34 0.493465 0.585927 1.99832485 :BAN00035: 35 0.521659 0.585927 1.99671198 :BAN00036: 36 0.530846 0.599572 1.77857891 :BAN00037: 37 0.550963 0.708258 0.12086695 :BAN00038: 38 0.552476 0.738376 0.10551731 :BAN00039: 39 0.628159 0.788888 0.00000000 :BAN00040: 40 0.628583 0.800877 0.00000000 :BAN00041: 41 0.791854 0.876736 0.00000000 :BAN00042: 42 0.812368 0.877956 0.00000000 :BAN00043: 43 0.856601 0.883968 0.00000000 Energy to separate low and high energystates: 0.16519 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08404 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65487 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866454 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1078 0.0246 2.0967 4.2799 0.0000 1.2482 1.2977 1.0869 2.4750 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0971 -0.1869 6.0593 -3.2705 0.0903 -0.1324 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3174 0.4108 6.0175 0.5066 0.0196 0.4431 :VZZ001: EFG INSIDE SPHERE 1 = 1.728622 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907235 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6884 0.0984 0.0102 0.5638 1.1246 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1471 0.0178 -0.3350 0.0014 -1.4308 0.0004 -1.9315 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4136 1.6707 0.4123 0.0970 0.5003 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.385063 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419136 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4932 0.0472 0.0133 1.4800 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3117 0.3254 0.0162 0.3703 0.0041 0.3577 :VZZ003: EFG INSIDE SPHERE 3 = 1.299232 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446591 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5547 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3484 0.3606 0.3467 0.1566 0.3756 :VZZ004: EFG INSIDE SPHERE 4 = 1.127804 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.375035185 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1094968067 = 26.1037704467 sum_i Sigma_oo(i)*n(i)/2= 81.4798830251 *n/2= 81.4940476998 :EORB -0.644517149972 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212216144 Ry :2S 001: 2S -59.139744476 Ry :2PP001: 2P* -50.841698244 Ry :2P 001: 2P -49.924296346 Ry :3S 001: 3S -5.805066878 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.456 0.000 0.000 -398.456 :1S 002: 1S -152.080451815 Ry :2S 002: 2S -11.709617225 Ry :2PP002: 2P* -8.114990734 Ry :2P 002: 2P -8.047675324 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507944165 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.898 0.000 0.000 -791.898 :1S 004: 1S -2844.632067436 Ry :2S 004: 2S -451.616258785 Ry :2PP004: 2P* -425.830560575 Ry :2P 004: 2P -395.465210020 Ry :3S 004: 3S -95.621166690 Ry :3PP004: 3P* -84.755203818 Ry :3P 004: 3P -78.836722730 Ry :3DD004: 3D* -59.814873533 Ry :3D 004: 3D -58.548716231 Ry :4S 004: 4S -18.327311327 Ry :4PP004: 4P* -14.330522710 Ry :4P 004: 4P -13.072785657 Ry :4DD004: 4D* -6.524445730 Ry :4D 004: 4D -6.306343063 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198481 0.000000 14883.119262 14889.317742 :RTO002: 2 12.230053 0.000000 2355.950561 2368.180614 :RTO003: 3 15.205299 0.000000 304.047030 319.252329 :RTO004: 4 321.400954 0.000000 350518.776612 350840.177567 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211310 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8649275 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9063047 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191360 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437871 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7293793 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671793 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056991 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189163 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435157 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016716 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005454 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001730 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001974 :DIS : CHARGE DISTANCE ( 0.0016716 for atom 1 spin 1) 0.0006468 :BIG check (qbig,qrms,qtot) 0.557D-03 0.629D-03 0.647D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73769 DISTAN 0.0002081 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0004059 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 439 :INFO : Reduction 0.9969 Expected 0.0249 Next 0.0254 All 0.9970 :INFO : Bounds 0.510D-01 0.200D+00 0.393D+01 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 4.009 RED 0.997 PRED 0.025 NEXT 0.025 :INFO : DMIXM and Projections 0.510D-01 0.254D-01 :DIRP : |BROYD|= 0.733D-04 |PRATT|= 0.160D-03 ANGLE= 30.6 DEGREES :DIRB : |BROYD|= 0.201D-03 |PRATT|= 0.882D-03 ANGLE= 68.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7293938 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671657 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057037 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189175 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435163 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552890 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.384 0.000 0.000 48.384 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.640 0.000 0.000 127.640 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.384 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.640 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.384000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.640000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE835:835. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51530E+00 :EFG001: EFG = 1.61879 *10**21 V / m**2 V20 TOT/SRF= 1.40191 -0.07394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80939 0.00000 0.00000 -0.80939 0.00000 0.00000 0.00000 -0.80939 0.00000 0.00000 -0.80939 0.00000 0.00000 0.00000 1.61879 0.00000 0.00000 1.61879 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33867E+00 :EFG002: EFG = -0.46784 *10**21 V / m**2 V20 TOT/SRF= -0.40516 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23392 0.00000 0.00000 0.23392 0.00000 0.00000 0.00000 0.23392 0.00000 0.00000 0.23392 0.00000 0.00000 0.00000 -0.46784 0.00000 0.00000 -0.46784 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66611E+00 :EFG003: EFG = 1.22498 *10**21 V / m**2 V20 TOT/SRF= 1.06086 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61249 0.00000 0.00000 -0.61249 0.00000 0.00000 0.00000 -0.61249 0.00000 0.00000 -0.61249 0.00000 0.00000 0.00000 1.22498 0.00000 0.00000 1.22498 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10410E+00 :EFG004: EFG = 1.11738 *10**21 V / m**2 V20 TOT/SRF= 0.96768 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55869 0.00000 0.00000 -0.55869 0.00000 0.00000 0.00000 -0.55869 0.00000 0.00000 -0.55869 0.00000 0.00000 0.00000 1.11738 0.00000 0.00000 1.11738 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 446.953 0.000 0.000 446.953 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.561 0.000 0.000 919.561 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4691666E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4691666E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819545E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819545E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748374E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748374E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125396E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125396E-02 :DEN : DENSITY INTEGRALS = -15949.685459 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22498 -0.39622 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61770 0.22498 -0.84268 v5,v5c,v5x -1.21069 -0.39622 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64520 v5,v5c,v5x 0.35859 1.00379 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3181343 -3.3181343 -3.3130280 -3.3130280 -3.3043248 :EIG00006: -3.3031770 -1.6916147 -1.6741743 -0.7680025 -0.6603941 :EIG00011: -0.5032976 -0.5032976 -0.4785839 -0.4682729 -0.4682729 :EIG00016: -0.3798756 -0.2202097 -0.1124700 0.2690038 0.3086757 :EIG00021: 0.3145492 0.3305351 0.3305351 0.3437620 0.3437620 :EIG00026: 0.3573785 0.4012816 0.4066016 0.4066016 0.4520923 :EIG00031: 0.4520923 0.5174932 0.5507978 0.5812275 0.5854867 :EIG00036: 0.5854867 0.6055716 0.7367715 0.7877290 0.8008728 :EIG00041: 0.8008728 0.8123705 0.8753549 0.8800057 0.8891875 :EIG00046: 0.8891875 0.8987125 0.8987125 0.9005209 0.9021909 :EIG00051: 0.9105415 0.9105415 0.9147819 0.9193315 0.9238947 :EIG00056: 0.9238947 0.9549555 0.9734113 0.9999998 1.0323187 :EIG00061: 1.0556474 1.0892516 1.1239687 1.1239687 1.1247325 :EIG00066: 1.1299470 1.1299470 1.2249238 1.2980986 1.2980986 :EIG00071: 1.3101601 1.3895821 1.4508821 1.4508821 1.4803616 :EIG00076: 1.5034777 1.5183252 1.5730162 1.6780170 1.6780170 :EIG00081: 1.7020484 1.7509105 1.7509105 1.9063675 1.9476871 :EIG00086: 1.9476871 1.9626746 1.9910314 1.9910314 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383767 0.448934 2.00000000 :BAN00029: 29 0.401305 0.452670 2.00000000 :BAN00030: 30 0.424914 0.463205 2.00000000 :BAN00031: 31 0.452092 0.478381 2.00000000 :BAN00032: 32 0.464904 0.523418 2.00000000 :BAN00033: 33 0.491843 0.550798 2.00000000 :BAN00034: 34 0.493455 0.585918 1.99833013 :BAN00035: 35 0.521649 0.585918 1.99672482 :BAN00036: 36 0.530838 0.599568 1.77856389 :BAN00037: 37 0.550957 0.708254 0.12086675 :BAN00038: 38 0.552470 0.738376 0.10551440 :BAN00039: 39 0.628149 0.788885 0.00000000 :BAN00040: 40 0.628573 0.800873 0.00000000 :BAN00041: 41 0.791850 0.876741 0.00000000 :BAN00042: 42 0.812371 0.877960 0.00000000 :BAN00043: 43 0.856604 0.883971 0.00000000 Energy to separate low and high energystates: 0.16518 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08403 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65487 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866523 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1079 0.0246 2.0967 4.2799 0.0000 1.2482 1.2977 1.0869 2.4751 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0971 -0.1869 6.0593 -3.2705 0.0903 -0.1325 0.0051 -0.1673 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4009 0.3174 0.4108 6.0176 0.5066 0.0196 0.4431 :VZZ001: EFG INSIDE SPHERE 1 = 1.727981 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907219 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1080 1.6884 0.0984 0.0102 0.5638 1.1246 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1471 0.0178 -0.3349 0.0014 -1.4308 0.0004 -1.9315 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4136 1.6707 0.4123 0.0970 0.5002 0.0098 0.5069 :VZZ002: EFG INSIDE SPHERE 2 = -0.384936 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419128 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4932 0.0472 0.0133 1.4800 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6229 0.0092 -0.6565 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3952 4.3117 0.3254 0.0162 0.3703 0.0041 0.3577 :VZZ003: EFG INSIDE SPHERE 3 = 1.299251 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446582 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1629 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3484 0.3605 0.3467 0.1566 0.3756 :VZZ004: EFG INSIDE SPHERE 4 = 1.128062 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.375213938 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1094968067 = 26.1037704467 sum_i Sigma_oo(i)*n(i)/2= 81.4798830251 *n/2= 81.4940476998 :EORB -0.644517149972 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212217984 Ry :2S 001: 2S -59.139749287 Ry :2PP001: 2P* -50.841702594 Ry :2P 001: 2P -49.924300738 Ry :3S 001: 3S -5.805077779 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.536 0.000 0.000 -398.536 :1S 002: 1S -152.080450325 Ry :2S 002: 2S -11.709617069 Ry :2PP002: 2P* -8.114990475 Ry :2P 002: 2P -8.047675072 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507937984 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.919 0.000 0.000 -791.919 :1S 004: 1S -2844.632062180 Ry :2S 004: 2S -451.616253661 Ry :2PP004: 2P* -425.830555421 Ry :2P 004: 2P -395.465204876 Ry :3S 004: 3S -95.621161831 Ry :3PP004: 3P* -84.755198947 Ry :3P 004: 3P -78.836717871 Ry :3DD004: 3D* -59.814868638 Ry :3D 004: 3D -58.548711341 Ry :4S 004: 4S -18.327306677 Ry :4PP004: 4P* -14.330518062 Ry :4P 004: 4P -13.072781015 Ry :4DD004: 4D* -6.524441096 Ry :4D 004: 4D -6.306338431 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198528 0.000000 14883.119174 14889.317702 :RTO002: 2 12.230047 0.000000 2355.950538 2368.180585 :RTO003: 3 15.205294 0.000000 304.047030 319.252324 :RTO004: 4 321.400891 0.000000 350518.776631 350840.177522 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7210615 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8649963 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9062880 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4191281 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437777 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7293938 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671657 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057037 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189175 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435163 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016113 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005263 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001657 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001901 :DIS : CHARGE DISTANCE ( 0.0016113 for atom 1 spin 1) 0.0006233 :BIG check (qbig,qrms,qtot) 0.537D-03 0.606D-03 0.623D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73766 DISTAN 0.0002005 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0003919 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 440 :INFO : Reduction 0.9646 Expected 0.0254 Next 0.1048 All 0.9655 :INFO : Bounds 0.528D-01 0.200D+00 0.954D+00 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 4.634 RED 0.965 PRED 0.025 NEXT 0.105 :INFO : DMIXM and Projections 0.528D-01 0.105D+00 :DIRP : |BROYD|= 0.202D-02 |PRATT|= 0.184D-03 ANGLE= 29.6 DEGREES :DIRB : |BROYD|= 0.498D-02 |PRATT|= 0.887D-03 ANGLE= 67.1 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297588 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668256 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058271 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189405 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435275 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552903 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.417 0.000 0.000 48.417 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.642 0.000 0.000 127.642 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.417 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.642 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.417000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.642000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE836:836. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51503E+00 :EFG001: EFG = 1.59893 *10**21 V / m**2 V20 TOT/SRF= 1.38471 -0.07422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79946 0.00000 0.00000 -0.79946 0.00000 0.00000 0.00000 -0.79946 0.00000 0.00000 -0.79946 0.00000 0.00000 0.00000 1.59893 0.00000 0.00000 1.59893 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.47341 *10**21 V / m**2 V20 TOT/SRF= -0.40999 -0.05028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23671 0.00000 0.00000 0.23671 0.00000 0.00000 0.00000 0.23671 0.00000 0.00000 0.23671 0.00000 0.00000 0.00000 -0.47341 0.00000 0.00000 -0.47341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66624E+00 :EFG003: EFG = 1.22271 *10**21 V / m**2 V20 TOT/SRF= 1.05890 -0.05374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61135 0.00000 0.00000 -0.61135 0.00000 0.00000 0.00000 -0.61135 0.00000 0.00000 -0.61135 0.00000 0.00000 0.00000 1.22271 0.00000 0.00000 1.22271 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10421E+00 :EFG004: EFG = 1.13409 *10**21 V / m**2 V20 TOT/SRF= 0.98215 0.00534 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56704 0.00000 0.00000 -0.56704 0.00000 0.00000 0.00000 -0.56704 0.00000 0.00000 -0.56704 0.00000 0.00000 0.00000 1.13409 0.00000 0.00000 1.13409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.979 0.000 0.000 449.979 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.407 0.000 0.000 920.407 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683393E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683393E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816453E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816453E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748212E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748212E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125312E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125312E-02 :DEN : DENSITY INTEGRALS = -15949.687477 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22510 -0.39659 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22510 -0.84268 v5,v5c,v5x -1.21106 -0.39659 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64520 v5,v5c,v5x 0.35859 1.00379 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184356 -3.3184356 -3.3133293 -3.3133293 -3.3046202 :EIG00006: -3.3034725 -1.6915008 -1.6740613 -0.7678737 -0.6602517 :EIG00011: -0.5031768 -0.5031768 -0.4784913 -0.4681531 -0.4681531 :EIG00016: -0.3797958 -0.2203371 -0.1125670 0.2690041 0.3085735 :EIG00021: 0.3146901 0.3306402 0.3306402 0.3435751 0.3435751 :EIG00026: 0.3573335 0.4009847 0.4064478 0.4064478 0.4522059 :EIG00031: 0.4522059 0.5172626 0.5504929 0.5810830 0.5852393 :EIG00036: 0.5852393 0.6052713 0.7367890 0.7877275 0.8007530 :EIG00041: 0.8007530 0.8124392 0.8751551 0.8801249 0.8893060 :EIG00046: 0.8893060 0.8988139 0.8988139 0.9006340 0.9022781 :EIG00051: 0.9106438 0.9106438 0.9147572 0.9194385 0.9240087 :EIG00056: 0.9240087 0.9550699 0.9734555 1.0000875 1.0323629 :EIG00061: 1.0557622 1.0892209 1.1239636 1.1239636 1.1247982 :EIG00066: 1.1299684 1.1299684 1.2249293 1.2981278 1.2981278 :EIG00071: 1.3101947 1.3895652 1.4508748 1.4508748 1.4802416 :EIG00076: 1.5034046 1.5182939 1.5730794 1.6779627 1.6779627 :EIG00081: 1.7019281 1.7509623 1.7509623 1.9063539 1.9477040 :EIG00086: 1.9477040 1.9626511 1.9910001 1.9910001 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383796 0.448771 2.00000000 :BAN00029: 29 0.401008 0.452717 2.00000000 :BAN00030: 30 0.424961 0.462979 2.00000000 :BAN00031: 31 0.452206 0.478105 2.00000000 :BAN00032: 32 0.464671 0.523181 2.00000000 :BAN00033: 33 0.491706 0.550493 2.00000000 :BAN00034: 34 0.493189 0.585676 1.99847144 :BAN00035: 35 0.521373 0.585676 1.99706340 :BAN00036: 36 0.530621 0.599454 1.77811685 :BAN00037: 37 0.550783 0.708147 0.12088686 :BAN00038: 38 0.552280 0.738370 0.10546145 :BAN00039: 39 0.627873 0.788811 0.00000000 :BAN00040: 40 0.628297 0.800753 0.00000000 :BAN00041: 41 0.791746 0.876855 0.00000000 :BAN00042: 42 0.812439 0.878051 0.00000000 :BAN00043: 43 0.856668 0.884056 0.00000000 Energy to separate low and high energystates: 0.16500 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08388 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65467 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868377 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3767 6.1096 0.0246 2.0967 4.2800 0.0000 1.2484 1.2979 1.0871 2.4763 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3174 0.4107 6.0192 0.5064 0.0196 0.4430 :VZZ001: EFG INSIDE SPHERE 1 = 1.716566 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906759 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6880 0.0983 0.0102 0.5636 1.1243 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3345 0.0014 -1.4306 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4136 1.6702 0.4123 0.0969 0.5000 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.381267 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418939 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3116 0.3254 0.0161 0.3702 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.299649 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446334 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2882 0.3483 0.3605 0.3466 0.1565 0.3755 :VZZ004: EFG INSIDE SPHERE 4 = 1.135028 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.380341902 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1094968067 = 26.1037704467 sum_i Sigma_oo(i)*n(i)/2= 81.4798830251 *n/2= 81.4940476998 :EORB -0.644517149972 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212310250 Ry :2S 001: 2S -59.139909952 Ry :2PP001: 2P* -50.841852696 Ry :2P 001: 2P -49.924451807 Ry :3S 001: 3S -5.805375341 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.707 0.000 0.000 -400.707 :1S 002: 1S -152.080412412 Ry :2S 002: 2S -11.709612519 Ry :2PP002: 2P* -8.114983328 Ry :2P 002: 2P -8.047668083 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507793099 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.685 0.000 0.000 -792.685 :1S 004: 1S -2844.631954139 Ry :2S 004: 2S -451.616145903 Ry :2PP004: 2P* -425.830447558 Ry :2P 004: 2P -395.465097047 Ry :3S 004: 3S -95.621054837 Ry :3PP004: 3P* -84.755091931 Ry :3P 004: 3P -78.836610853 Ry :3DD004: 3D* -59.814761559 Ry :3D 004: 3D -58.548604268 Ry :4S 004: 4S -18.327197768 Ry :4PP004: 4P* -14.330408979 Ry :4P 004: 4P -13.072671724 Ry :4DD004: 4D* -6.524331327 Ry :4D 004: 4D -6.306228591 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199721 0.000000 14883.117148 14889.316869 :RTO002: 2 12.229860 0.000000 2355.949997 2368.179857 :RTO003: 3 15.205188 0.000000 304.047038 319.252225 :RTO004: 4 321.399405 0.000000 350518.778253 350840.177658 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7191468 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668506 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058278 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189394 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435297 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297588 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668256 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058271 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189405 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435275 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001072 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000108 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000039 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000207 :DIS : CHARGE DISTANCE ( 0.0001072 for atom 1 spin 1) 0.0000356 :BIG check (qbig,qrms,qtot) 0.357D-04 0.388D-04 0.356D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73701 DISTAN 0.0000450 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0000364 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 441 :INFO : Reduction 0.1716 Expected 0.1048 Next 0.9701 All 0.1009 :INFO : Bounds 0.106D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.322 RED 0.172 PRED 0.105 NEXT 0.970 :INFO : DMIXM and Projections 0.103D+00 0.970D+00 :DIRP : |BROYD|= 0.900D-04 |PRATT|= 0.752D-04 ANGLE= 21.5 DEGREES :DIRB : |BROYD|= 0.181D-03 |PRATT|= 0.174D-03 ANGLE= 30.5 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297558 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668260 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058283 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189407 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435270 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.553272 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.272 0.000 0.000 49.272 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.722 0.000 0.000 127.722 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.272 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.722 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.272000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.722000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE837:837. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51505E+00 :EFG001: EFG = 1.59810 *10**21 V / m**2 V20 TOT/SRF= 1.38399 -0.07420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79905 0.00000 0.00000 -0.79905 0.00000 0.00000 0.00000 -0.79905 0.00000 0.00000 -0.79905 0.00000 0.00000 0.00000 1.59810 0.00000 0.00000 1.59810 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.47340 *10**21 V / m**2 V20 TOT/SRF= -0.40998 -0.05028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23670 0.00000 0.00000 0.23670 0.00000 0.00000 0.00000 0.23670 0.00000 0.00000 0.23670 0.00000 0.00000 0.00000 -0.47340 0.00000 0.00000 -0.47340 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66623E+00 :EFG003: EFG = 1.22265 *10**21 V / m**2 V20 TOT/SRF= 1.05884 -0.05374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61132 0.00000 0.00000 -0.61132 0.00000 0.00000 0.00000 -0.61132 0.00000 0.00000 -0.61132 0.00000 0.00000 0.00000 1.22265 0.00000 0.00000 1.22265 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10421E+00 :EFG004: EFG = 1.13512 *10**21 V / m**2 V20 TOT/SRF= 0.98304 0.00533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56756 0.00000 0.00000 -0.56756 0.00000 0.00000 0.00000 -0.56756 0.00000 0.00000 -0.56756 0.00000 0.00000 0.00000 1.13512 0.00000 0.00000 1.13512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.829 0.000 0.000 449.829 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.284 0.000 0.000 920.284 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683040E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683040E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816333E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816333E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748190E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748190E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125292E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125292E-02 :DEN : DENSITY INTEGRALS = -15949.687523 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22510 -0.39657 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61758 0.22510 -0.84268 v5,v5c,v5x -1.21105 -0.39657 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64520 v5,v5c,v5x 0.35859 1.00379 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184265 -3.3184265 -3.3133203 -3.3133203 -3.3046129 :EIG00006: -3.3034652 -1.6915056 -1.6740660 -0.7678797 -0.6602585 :EIG00011: -0.5031821 -0.5031821 -0.4784951 -0.4681582 -0.4681582 :EIG00016: -0.3797991 -0.2203302 -0.1125611 0.2690038 0.3085776 :EIG00021: 0.3146836 0.3306353 0.3306353 0.3435818 0.3435818 :EIG00026: 0.3573350 0.4009953 0.4064543 0.4064543 0.4522003 :EIG00031: 0.4522003 0.5172691 0.5505027 0.5810869 0.5852471 :EIG00036: 0.5852471 0.6052814 0.7367886 0.7877272 0.8007573 :EIG00041: 0.8007573 0.8124367 0.8751627 0.8801201 0.8893014 :EIG00046: 0.8893014 0.8988102 0.8988102 0.9006298 0.9022749 :EIG00051: 0.9106400 0.9106400 0.9147591 0.9194344 0.9240043 :EIG00056: 0.9240043 0.9550648 0.9734539 1.0000839 1.0323614 :EIG00061: 1.0557572 1.0892219 1.1239643 1.1239643 1.1247954 :EIG00066: 1.1299679 1.1299679 1.2249290 1.2981271 1.2981271 :EIG00071: 1.3101931 1.3895665 1.4508758 1.4508758 1.4802474 :EIG00076: 1.5034092 1.5182960 1.5730771 1.6779650 1.6779650 :EIG00081: 1.7019340 1.7509601 1.7509601 1.9063545 1.9477036 :EIG00086: 1.9477036 1.9626525 1.9910022 1.9910022 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383794 0.448777 2.00000000 :BAN00029: 29 0.401019 0.452714 2.00000000 :BAN00030: 30 0.424958 0.462986 2.00000000 :BAN00031: 31 0.452200 0.478114 2.00000000 :BAN00032: 32 0.464678 0.523187 2.00000000 :BAN00033: 33 0.491710 0.550503 2.00000000 :BAN00034: 34 0.493197 0.585684 1.99846639 :BAN00035: 35 0.521381 0.585684 1.99705139 :BAN00036: 36 0.530627 0.599457 1.77813989 :BAN00037: 37 0.550789 0.708151 0.12088282 :BAN00038: 38 0.552287 0.738371 0.10545950 :BAN00039: 39 0.627882 0.788814 0.00000000 :BAN00040: 40 0.628306 0.800757 0.00000000 :BAN00041: 41 0.791750 0.876851 0.00000000 :BAN00042: 42 0.812437 0.878048 0.00000000 :BAN00043: 43 0.856665 0.884053 0.00000000 Energy to separate low and high energystates: 0.16501 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08388 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65461 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868660 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3767 6.1100 0.0247 2.0966 4.2800 0.0000 1.2478 1.2962 1.0884 2.4776 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4010 0.3174 0.4108 6.0196 0.5064 0.0196 0.4432 :VZZ001: EFG INSIDE SPHERE 1 = 1.721698 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906775 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6882 0.0983 0.0102 0.5636 1.1245 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4306 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4135 1.6704 0.4122 0.0969 0.5001 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.376665 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418899 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3253 0.0161 0.3701 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.302331 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446301 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2882 0.3485 0.3604 0.3465 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.134098 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.380105483 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1446192087 = 26.1089288158 sum_i Sigma_oo(i)*n(i)/2= 81.5120350452 *n/2= 81.491374121 :EORB -0.638961242794 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212307571 Ry :2S 001: 2S -59.139905685 Ry :2PP001: 2P* -50.841848703 Ry :2P 001: 2P -49.924447789 Ry :3S 001: 3S -5.805367050 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.590 0.000 0.000 -400.590 :1S 002: 1S -152.080408660 Ry :2S 002: 2S -11.709607380 Ry :2PP002: 2P* -8.114978306 Ry :2P 002: 2P -8.047663056 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507799859 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.559 0.000 0.000 -792.559 :1S 004: 1S -2844.631955612 Ry :2S 004: 2S -451.616147651 Ry :2PP004: 2P* -425.830449243 Ry :2P 004: 2P -395.465098754 Ry :3S 004: 3S -95.621057248 Ry :3PP004: 3P* -84.755094307 Ry :3P 004: 3P -78.836613269 Ry :3DD004: 3D* -59.814763873 Ry :3D 004: 3D -58.548606595 Ry :4S 004: 4S -18.327201294 Ry :4PP004: 4P* -14.330412552 Ry :4P 004: 4P -13.072675364 Ry :4DD004: 4D* -6.524335090 Ry :4D 004: 4D -6.306232375 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198118 0.000000 14883.117208 14889.315326 :RTO002: 2 12.228196 0.000000 2355.950024 2368.178221 :RTO003: 3 15.205166 0.000000 304.047037 319.252203 :RTO004: 4 321.398690 0.000000 350518.777901 350840.176590 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7186938 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671333 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058443 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188990 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434973 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297558 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668260 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058283 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189407 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435270 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002654 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000347 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000341 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000366 :DIS : CHARGE DISTANCE ( 0.0002654 for atom 1 spin 1) 0.0000927 :BIG check (qbig,qrms,qtot) 0.885D-04 0.963D-04 0.927D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73700 DISTAN 0.0001546 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001871 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 442 :INFO : Reduction 4.3752 Expected 0.9701 Next 0.1663 All 4.8835 :INFO : Bounds 0.515D-01 0.200D+00 0.601D+00 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 4.211 RED 4.375 PRED 0.970 NEXT 0.166 :INFO : DMIXM and Projections 0.515D-01 0.166D+00 :DIRP : |BROYD|= 0.998D-04 |PRATT|= 0.126D-03 ANGLE= 150.2 DEGREES :DIRB : |BROYD|= 0.224D-03 |PRATT|= 0.423D-03 ANGLE= 148.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297644 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668182 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058285 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189432 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435279 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547599 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.239 0.000 0.000 49.239 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.725 0.000 0.000 127.725 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.239 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.725 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.239000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.725000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE838:838. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51504E+00 :EFG001: EFG = 1.59887 *10**21 V / m**2 V20 TOT/SRF= 1.38466 -0.07422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79943 0.00000 0.00000 -0.79943 0.00000 0.00000 0.00000 -0.79943 0.00000 0.00000 -0.79943 0.00000 0.00000 0.00000 1.59887 0.00000 0.00000 1.59887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.47389 *10**21 V / m**2 V20 TOT/SRF= -0.41040 -0.05029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23695 0.00000 0.00000 0.23695 0.00000 0.00000 0.00000 0.23695 0.00000 0.00000 0.23695 0.00000 0.00000 0.00000 -0.47389 0.00000 0.00000 -0.47389 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66624E+00 :EFG003: EFG = 1.22258 *10**21 V / m**2 V20 TOT/SRF= 1.05878 -0.05373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61129 0.00000 0.00000 -0.61129 0.00000 0.00000 0.00000 -0.61129 0.00000 0.00000 -0.61129 0.00000 0.00000 0.00000 1.22258 0.00000 0.00000 1.22258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10421E+00 :EFG004: EFG = 1.13517 *10**21 V / m**2 V20 TOT/SRF= 0.98309 0.00534 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56759 0.00000 0.00000 -0.56759 0.00000 0.00000 0.00000 -0.56759 0.00000 0.00000 -0.56759 0.00000 0.00000 0.00000 1.13517 0.00000 0.00000 1.13517 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.987 0.000 0.000 449.987 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.220 0.000 0.000 920.220 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683013E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683013E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816230E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816230E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748218E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748218E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125290E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125290E-02 :DEN : DENSITY INTEGRALS = -15949.687393 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39659 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22511 -0.84268 v5,v5c,v5x -1.21106 -0.39659 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64520 v5,v5c,v5x 0.35859 1.00379 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184416 -3.3184416 -3.3133354 -3.3133354 -3.3046282 :EIG00006: -3.3034804 -1.6914999 -1.6740605 -0.7678708 -0.6602478 :EIG00011: -0.5031761 -0.5031761 -0.4784902 -0.4681525 -0.4681525 :EIG00016: -0.3797940 -0.2203370 -0.1125673 0.2690049 0.3085720 :EIG00021: 0.3146930 0.3306428 0.3306428 0.3435721 0.3435721 :EIG00026: 0.3573340 0.4009809 0.4064463 0.4064463 0.4522091 :EIG00031: 0.4522091 0.5172573 0.5504882 0.5810792 0.5852347 :EIG00036: 0.5852347 0.6052662 0.7367894 0.7877261 0.8007500 :EIG00041: 0.8007500 0.8124393 0.8751529 0.8801265 0.8893071 :EIG00046: 0.8893071 0.8988150 0.8988150 0.9006349 0.9022791 :EIG00051: 0.9106450 0.9106450 0.9147576 0.9194400 0.9240099 :EIG00056: 0.9240099 0.9550700 0.9734562 1.0000883 1.0323635 :EIG00061: 1.0557628 1.0892205 1.1239640 1.1239640 1.1247990 :EIG00066: 1.1299693 1.1299693 1.2249298 1.2981284 1.2981284 :EIG00071: 1.3101950 1.3895655 1.4508751 1.4508751 1.4802401 :EIG00076: 1.5034042 1.5182941 1.5730803 1.6779624 1.6779624 :EIG00081: 1.7019284 1.7509630 1.7509630 1.9063532 1.9477042 :EIG00086: 1.9477042 1.9626517 1.9910001 1.9910001 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383797 0.448769 2.00000000 :BAN00029: 29 0.401005 0.452719 2.00000000 :BAN00030: 30 0.424963 0.462975 2.00000000 :BAN00031: 31 0.452209 0.478100 2.00000000 :BAN00032: 32 0.464667 0.523175 2.00000000 :BAN00033: 33 0.491703 0.550488 2.00000000 :BAN00034: 34 0.493184 0.585672 1.99847269 :BAN00035: 35 0.521368 0.585672 1.99706633 :BAN00036: 36 0.530616 0.599451 1.77812065 :BAN00037: 37 0.550780 0.708145 0.12088372 :BAN00038: 38 0.552277 0.738370 0.10545660 :BAN00039: 39 0.627868 0.788809 0.00000000 :BAN00040: 40 0.628292 0.800750 0.00000000 :BAN00041: 41 0.791743 0.876857 0.00000000 :BAN00042: 42 0.812439 0.878052 0.00000000 :BAN00043: 43 0.856668 0.884057 0.00000000 Energy to separate low and high energystates: 0.16500 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08387 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65460 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868744 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3767 6.1101 0.0247 2.0966 4.2800 0.0000 1.2478 1.2962 1.0884 2.4776 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4010 0.3174 0.4108 6.0197 0.5064 0.0196 0.4432 :VZZ001: EFG INSIDE SPHERE 1 = 1.721057 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906759 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6881 0.0983 0.0102 0.5636 1.1245 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3345 0.0014 -1.4306 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4135 1.6703 0.4122 0.0969 0.5001 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.376430 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418880 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3253 0.0161 0.3700 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.302379 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446292 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2882 0.3485 0.3604 0.3465 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.134301 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.380326405 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1446192087 = 26.1089288158 sum_i Sigma_oo(i)*n(i)/2= 81.5120350452 *n/2= 81.491374121 :EORB -0.638961242794 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212316314 Ry :2S 001: 2S -59.139917718 Ry :2PP001: 2P* -50.841860276 Ry :2P 001: 2P -49.924459403 Ry :3S 001: 3S -5.805382339 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.721 0.000 0.000 -400.721 :1S 002: 1S -152.080412895 Ry :2S 002: 2S -11.709612076 Ry :2PP002: 2P* -8.114982966 Ry :2P 002: 2P -8.047667718 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507785910 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.517 0.000 0.000 -792.517 :1S 004: 1S -2844.631953357 Ry :2S 004: 2S -451.616144793 Ry :2PP004: 2P* -425.830446528 Ry :2P 004: 2P -395.465095990 Ry :3S 004: 3S -95.621053107 Ry :3PP004: 3P* -84.755090229 Ry :3P 004: 3P -78.836609128 Ry :3DD004: 3D* -59.814759907 Ry :3D 004: 3D -58.548602606 Ry :4S 004: 4S -18.327196010 Ry :4PP004: 4P* -14.330407244 Ry :4P 004: 4P -13.072670012 Ry :4DD004: 4D* -6.524329685 Ry :4D 004: 4D -6.306226958 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198157 0.000000 14883.117079 14889.315236 :RTO002: 2 12.228207 0.000000 2355.949980 2368.178186 :RTO003: 3 15.205147 0.000000 304.047035 319.252182 :RTO004: 4 321.398644 0.000000 350518.778259 350840.176903 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7186114 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8672181 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058283 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188803 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434884 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297644 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668182 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058285 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189432 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435279 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003376 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000273 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000528 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000419 :DIS : CHARGE DISTANCE ( 0.0003376 for atom 1 spin 1) 0.0001149 :BIG check (qbig,qrms,qtot) 0.113D-03 0.122D-03 0.115D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73702 DISTAN 0.0001621 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001975 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 443 :INFO : Reduction 1.0521 Expected 0.1663 Next 0.1603 All 1.0551 :INFO : Bounds 0.488D-01 0.200D+00 0.624D+00 0.488D-01 :DIRM : MEMORY 8/8 RESCALE 4.105 RED 1.052 PRED 0.166 NEXT 0.160 :INFO : DMIXM and Projections 0.488D-01 0.160D+00 :DIRP : |BROYD|= 0.250D-04 |PRATT|= 0.122D-03 ANGLE= 58.2 DEGREES :DIRB : |BROYD|= 0.537D-04 |PRATT|= 0.422D-03 ANGLE= 50.9 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297660 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668177 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058292 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189423 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435278 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547617 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.266 0.000 0.000 49.266 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.703 0.000 0.000 127.703 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.266 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.703 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.266000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.703000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE839:839. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51503E+00 :EFG001: EFG = 1.59855 *10**21 V / m**2 V20 TOT/SRF= 1.38439 -0.07422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79928 0.00000 0.00000 -0.79928 0.00000 0.00000 0.00000 -0.79928 0.00000 0.00000 -0.79928 0.00000 0.00000 0.00000 1.59855 0.00000 0.00000 1.59855 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.47375 *10**21 V / m**2 V20 TOT/SRF= -0.41028 -0.05028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23687 0.00000 0.00000 0.23687 0.00000 0.00000 0.00000 0.23687 0.00000 0.00000 0.23687 0.00000 0.00000 0.00000 -0.47375 0.00000 0.00000 -0.47375 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66624E+00 :EFG003: EFG = 1.22260 *10**21 V / m**2 V20 TOT/SRF= 1.05880 -0.05374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61130 0.00000 0.00000 -0.61130 0.00000 0.00000 0.00000 -0.61130 0.00000 0.00000 -0.61130 0.00000 0.00000 0.00000 1.22260 0.00000 0.00000 1.22260 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10421E+00 :EFG004: EFG = 1.13499 *10**21 V / m**2 V20 TOT/SRF= 0.98293 0.00534 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56749 0.00000 0.00000 -0.56749 0.00000 0.00000 0.00000 -0.56749 0.00000 0.00000 -0.56749 0.00000 0.00000 0.00000 1.13499 0.00000 0.00000 1.13499 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.010 0.000 0.000 450.010 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.296 0.000 0.000 920.296 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683042E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683042E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816286E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816286E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748212E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748212E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125297E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125297E-02 :DEN : DENSITY INTEGRALS = -15949.687423 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22511 -0.39660 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61757 0.22511 -0.84268 v5,v5c,v5x -1.21107 -0.39660 -0.81447 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64520 v5,v5c,v5x 0.35859 1.00379 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184421 -3.3184421 -3.3133359 -3.3133359 -3.3046278 :EIG00006: -3.3034801 -1.6914994 -1.6740600 -0.7678710 -0.6602483 :EIG00011: -0.5031754 -0.5031754 -0.4784899 -0.4681518 -0.4681518 :EIG00016: -0.3797941 -0.2203380 -0.1125679 0.2690045 0.3085717 :EIG00021: 0.3146929 0.3306426 0.3306426 0.3435716 0.3435716 :EIG00026: 0.3573333 0.4009797 0.4064456 0.4064456 0.4522086 :EIG00031: 0.4522086 0.5172573 0.5504872 0.5810794 0.5852343 :EIG00036: 0.5852343 0.6052654 0.7367894 0.7877266 0.8007501 :EIG00041: 0.8007501 0.8124398 0.8751520 0.8801268 0.8893076 :EIG00046: 0.8893076 0.8988154 0.8988154 0.9006355 0.9022794 :EIG00051: 0.9106454 0.9106454 0.9147573 0.9194402 0.9240103 :EIG00056: 0.9240103 0.9550709 0.9734562 1.0000887 1.0323636 :EIG00061: 1.0557634 1.0892203 1.1239638 1.1239638 1.1247992 :EIG00066: 1.1299691 1.1299691 1.2249296 1.2981284 1.2981284 :EIG00071: 1.3101951 1.3895652 1.4508749 1.4508749 1.4802397 :EIG00076: 1.5034038 1.5182938 1.5730804 1.6779621 1.6779621 :EIG00081: 1.7019273 1.7509631 1.7509631 1.9063534 1.9477043 :EIG00086: 1.9477043 1.9626513 1.9909999 1.9909999 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383797 0.448768 2.00000000 :BAN00029: 29 0.401003 0.452718 2.00000000 :BAN00030: 30 0.424962 0.462974 2.00000000 :BAN00031: 31 0.452209 0.478099 2.00000000 :BAN00032: 32 0.464666 0.523175 2.00000000 :BAN00033: 33 0.491703 0.550487 2.00000000 :BAN00034: 34 0.493183 0.585672 1.99847346 :BAN00035: 35 0.521367 0.585672 1.99706815 :BAN00036: 36 0.530616 0.599451 1.77811530 :BAN00037: 37 0.550780 0.708145 0.12088512 :BAN00038: 38 0.552277 0.738370 0.10545797 :BAN00039: 39 0.627868 0.788809 0.00000000 :BAN00040: 40 0.628292 0.800750 0.00000000 :BAN00041: 41 0.791743 0.876857 0.00000000 :BAN00042: 42 0.812440 0.878052 0.00000000 :BAN00043: 43 0.856668 0.884057 0.00000000 Energy to separate low and high energystates: 0.16500 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08387 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65460 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868746 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3767 6.1101 0.0247 2.0966 4.2800 0.0000 1.2478 1.2962 1.0884 2.4776 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1326 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4010 0.3174 0.4108 6.0197 0.5064 0.0196 0.4432 :VZZ001: EFG INSIDE SPHERE 1 = 1.721256 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906759 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6881 0.0983 0.0102 0.5636 1.1245 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1473 0.0178 -0.3345 0.0014 -1.4306 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4135 1.6703 0.4122 0.0969 0.5001 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.376433 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418883 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3253 0.0161 0.3700 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.302371 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446291 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2882 0.3485 0.3604 0.3465 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.134384 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.380342974 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1446192087 = 26.1089288158 sum_i Sigma_oo(i)*n(i)/2= 81.5120350452 *n/2= 81.491374121 :EORB -0.638961242794 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212315316 Ry :2S 001: 2S -59.139916582 Ry :2PP001: 2P* -50.841859135 Ry :2P 001: 2P -49.924458263 Ry :3S 001: 3S -5.805382438 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.735 0.000 0.000 -400.735 :1S 002: 1S -152.080412282 Ry :2S 002: 2S -11.709612023 Ry :2PP002: 2P* -8.114982867 Ry :2P 002: 2P -8.047667621 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507787760 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.583 0.000 0.000 -792.583 :1S 004: 1S -2844.631952669 Ry :2S 004: 2S -451.616144257 Ry :2PP004: 2P* -425.830445955 Ry :2P 004: 2P -395.465095430 Ry :3S 004: 3S -95.621052876 Ry :3PP004: 3P* -84.755089984 Ry :3P 004: 3P -78.836608895 Ry :3DD004: 3D* -59.814759637 Ry :3D 004: 3D -58.548602341 Ry :4S 004: 4S -18.327195837 Ry :4PP004: 4P* -14.330407062 Ry :4P 004: 4P -13.072669822 Ry :4DD004: 4D* -6.524329468 Ry :4D 004: 4D -6.306226737 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198165 0.000000 14883.117094 14889.315260 :RTO002: 2 12.228206 0.000000 2355.949985 2368.178190 :RTO003: 3 15.205152 0.000000 304.047036 319.252188 :RTO004: 4 321.398641 0.000000 350518.778250 350840.176891 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7186061 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8672199 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058280 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188832 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434867 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297660 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668177 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058292 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189423 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435278 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003358 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000270 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000490 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000438 :DIS : CHARGE DISTANCE ( 0.0003358 for atom 1 spin 1) 0.0001139 :BIG check (qbig,qrms,qtot) 0.112D-03 0.121D-03 0.114D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73701 DISTAN 0.0001617 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001966 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 444 :INFO : Reduction 0.9967 Expected 0.1603 Next 0.1241 All 0.9959 :INFO : Bounds 0.491D-01 0.200D+00 0.806D+00 0.491D-01 :DIRM : MEMORY 8/8 RESCALE 4.005 RED 0.997 PRED 0.160 NEXT 0.124 :INFO : DMIXM and Projections 0.491D-01 0.124D+00 :DIRP : |BROYD|= 0.335D-03 |PRATT|= 0.119D-03 ANGLE= 72.9 DEGREES :DIRB : |BROYD|= 0.730D-03 |PRATT|= 0.422D-03 ANGLE= 62.5 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297658 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668027 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058355 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189494 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435296 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547617 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.275 0.000 0.000 49.275 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.713 0.000 0.000 127.713 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.275 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.713 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.275000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.713000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE840:840. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51507E+00 :EFG001: EFG = 1.59755 *10**21 V / m**2 V20 TOT/SRF= 1.38352 -0.07417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79877 0.00000 0.00000 -0.79877 0.00000 0.00000 0.00000 -0.79877 0.00000 0.00000 -0.79877 0.00000 0.00000 0.00000 1.59755 0.00000 0.00000 1.59755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.47496 *10**21 V / m**2 V20 TOT/SRF= -0.41133 -0.05030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23748 0.00000 0.00000 0.23748 0.00000 0.00000 0.00000 0.23748 0.00000 0.00000 0.23748 0.00000 0.00000 0.00000 -0.47496 0.00000 0.00000 -0.47496 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66623E+00 :EFG003: EFG = 1.22217 *10**21 V / m**2 V20 TOT/SRF= 1.05843 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61108 0.00000 0.00000 -0.61108 0.00000 0.00000 0.00000 -0.61108 0.00000 0.00000 -0.61108 0.00000 0.00000 0.00000 1.22217 0.00000 0.00000 1.22217 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10420E+00 :EFG004: EFG = 1.14018 *10**21 V / m**2 V20 TOT/SRF= 0.98743 0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57009 0.00000 0.00000 -0.57009 0.00000 0.00000 0.00000 -0.57009 0.00000 0.00000 -0.57009 0.00000 0.00000 0.00000 1.14018 0.00000 0.00000 1.14018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.515 0.000 0.000 449.515 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.437 0.000 0.000 919.437 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681465E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681465E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815340E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815340E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748170E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748170E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125182E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125182E-02 :DEN : DENSITY INTEGRALS = -15949.687783 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22510 -0.39655 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61758 0.22510 -0.84268 v5,v5c,v5x -1.21103 -0.39655 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00380 -0.64520 v5,v5c,v5x 0.35859 1.00380 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184267 -3.3184267 -3.3133206 -3.3133206 -3.3046242 :EIG00006: -3.3034765 -1.6915099 -1.6740706 -0.7678807 -0.6602574 :EIG00011: -0.5031879 -0.5031879 -0.4784973 -0.4681644 -0.4681644 :EIG00016: -0.3797981 -0.2203170 -0.1125516 0.2690063 0.3085800 :EIG00021: 0.3146815 0.3306353 0.3306353 0.3435852 0.3435852 :EIG00026: 0.3573398 0.4010045 0.4064619 0.4064619 0.4522009 :EIG00031: 0.4522009 0.5172644 0.5505075 0.5810815 0.5852479 :EIG00036: 0.5852479 0.6052860 0.7367891 0.7877224 0.8007560 :EIG00041: 0.8007560 0.8124331 0.8751710 0.8801189 0.8892986 :EIG00046: 0.8892986 0.8988087 0.8988087 0.9006271 0.9022741 :EIG00051: 0.9106391 0.9106391 0.9147638 0.9194335 0.9240022 :EIG00056: 0.9240022 0.9550571 0.9734549 1.0000806 1.0323614 :EIG00061: 1.0557510 1.0892230 1.1239673 1.1239673 1.1247928 :EIG00066: 1.1299710 1.1299710 1.2249305 1.2981279 1.2981279 :EIG00071: 1.3101917 1.3895701 1.4508788 1.4508788 1.4802542 :EIG00076: 1.5034161 1.5182996 1.5730759 1.6779688 1.6779688 :EIG00081: 1.7019460 1.7509591 1.7509591 1.9063532 1.9477038 :EIG00086: 1.9477038 1.9626570 1.9910059 1.9910059 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383795 0.448785 2.00000000 :BAN00029: 29 0.401028 0.452716 2.00000000 :BAN00030: 30 0.424959 0.462986 2.00000000 :BAN00031: 31 0.452201 0.478118 2.00000000 :BAN00032: 32 0.464679 0.523183 2.00000000 :BAN00033: 33 0.491709 0.550507 2.00000000 :BAN00034: 34 0.493198 0.585685 1.99845986 :BAN00035: 35 0.521382 0.585685 1.99703580 :BAN00036: 36 0.530625 0.599453 1.77820283 :BAN00037: 37 0.550792 0.708150 0.12086286 :BAN00038: 38 0.552289 0.738371 0.10543865 :BAN00039: 39 0.627885 0.788812 0.00000000 :BAN00040: 40 0.628309 0.800756 0.00000000 :BAN00041: 41 0.791748 0.876849 0.00000000 :BAN00042: 42 0.812433 0.878046 0.00000000 :BAN00043: 43 0.856662 0.884051 0.00000000 Energy to separate low and high energystates: 0.16502 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08388 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65461 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868698 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3766 6.1101 0.0247 2.0966 4.2800 0.0000 1.2479 1.2962 1.0884 2.4776 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4010 0.3173 0.4108 6.0197 0.5064 0.0196 0.4432 :VZZ001: EFG INSIDE SPHERE 1 = 1.718741 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906752 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6881 0.0983 0.0102 0.5636 1.1245 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4306 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4135 1.6703 0.4122 0.0969 0.5001 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.376689 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418880 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3253 0.0161 0.3701 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.302383 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446308 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2882 0.3485 0.3604 0.3465 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.133413 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.380094005 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1446192087 = 26.1089288158 sum_i Sigma_oo(i)*n(i)/2= 81.5120350452 *n/2= 81.491374121 :EORB -0.638961242794 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212317706 Ry :2S 001: 2S -59.139918518 Ry :2PP001: 2P* -50.841861376 Ry :2P 001: 2P -49.924460474 Ry :3S 001: 3S -5.805372156 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.359 0.000 0.000 -400.359 :1S 002: 1S -152.080402638 Ry :2S 002: 2S -11.709596726 Ry :2PP002: 2P* -8.114968047 Ry :2P 002: 2P -8.047652783 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507789542 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.779 0.000 0.000 -791.779 :1S 004: 1S -2844.631952409 Ry :2S 004: 2S -451.616143983 Ry :2PP004: 2P* -425.830445703 Ry :2P 004: 2P -395.465095173 Ry :3S 004: 3S -95.621052925 Ry :3PP004: 3P* -84.755090001 Ry :3P 004: 3P -78.836608975 Ry :3DD004: 3D* -59.814759602 Ry :3D 004: 3D -58.548602321 Ry :4S 004: 4S -18.327199306 Ry :4PP004: 4P* -14.330410748 Ry :4P 004: 4P -13.072673785 Ry :4DD004: 4D* -6.524334035 Ry :4D 004: 4D -6.306231400 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198074 0.000000 14883.117063 14889.315138 :RTO002: 2 12.228157 0.000000 2355.950001 2368.178158 :RTO003: 3 15.205126 0.000000 304.047030 319.252156 :RTO004: 4 321.398568 0.000000 350518.777203 350840.175772 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7186865 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671717 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058213 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188804 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435041 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297658 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668027 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058355 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189494 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435296 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003455 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000304 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000614 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000233 :DIS : CHARGE DISTANCE ( 0.0003455 for atom 1 spin 1) 0.0001151 :BIG check (qbig,qrms,qtot) 0.115D-03 0.125D-03 0.115D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73701 DISTAN 0.0001494 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0001878 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 445 :INFO : Reduction 0.9395 Expected 0.1241 Next 0.1122 All 0.9526 :INFO : Bounds 0.515D-01 0.200D+00 0.891D+00 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 3.917 RED 0.939 PRED 0.124 NEXT 0.112 :INFO : DMIXM and Projections 0.515D-01 0.112D+00 :DIRP : |BROYD|= 0.655D-04 |PRATT|= 0.113D-03 ANGLE= 42.0 DEGREES :DIRB : |BROYD|= 0.184D-03 |PRATT|= 0.421D-03 ANGLE= 42.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297651 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668029 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058344 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189486 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435316 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547609 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.156 0.000 0.000 49.156 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.658 0.000 0.000 127.658 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.156 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.658 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.156000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.658000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE841:841. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51508E+00 :EFG001: EFG = 1.59718 *10**21 V / m**2 V20 TOT/SRF= 1.38320 -0.07415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79859 0.00000 0.00000 -0.79859 0.00000 0.00000 0.00000 -0.79859 0.00000 0.00000 -0.79859 0.00000 0.00000 0.00000 1.59718 0.00000 0.00000 1.59718 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.47491 *10**21 V / m**2 V20 TOT/SRF= -0.41128 -0.05030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23745 0.00000 0.00000 0.23745 0.00000 0.00000 0.00000 0.23745 0.00000 0.00000 0.23745 0.00000 0.00000 0.00000 -0.47491 0.00000 0.00000 -0.47491 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66623E+00 :EFG003: EFG = 1.22216 *10**21 V / m**2 V20 TOT/SRF= 1.05842 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61108 0.00000 0.00000 -0.61108 0.00000 0.00000 0.00000 -0.61108 0.00000 0.00000 -0.61108 0.00000 0.00000 0.00000 1.22216 0.00000 0.00000 1.22216 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10420E+00 :EFG004: EFG = 1.14074 *10**21 V / m**2 V20 TOT/SRF= 0.98791 0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57037 0.00000 0.00000 -0.57037 0.00000 0.00000 0.00000 -0.57037 0.00000 0.00000 -0.57037 0.00000 0.00000 0.00000 1.14074 0.00000 0.00000 1.14074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.401 0.000 0.000 449.401 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.242 0.000 0.000 919.242 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681338E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681338E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815266E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815266E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748153E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748153E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125164E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125164E-02 :DEN : DENSITY INTEGRALS = -15949.687899 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22510 -0.39654 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61758 0.22510 -0.84268 v5,v5c,v5x -1.21102 -0.39654 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00380 -0.64520 v5,v5c,v5x 0.35859 1.00380 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184249 -3.3184249 -3.3133188 -3.3133188 -3.3046235 :EIG00006: -3.3034758 -1.6915105 -1.6740711 -0.7678830 -0.6602603 :EIG00011: -0.5031890 -0.5031890 -0.4784977 -0.4681655 -0.4681655 :EIG00016: -0.3797986 -0.2203140 -0.1125497 0.2690058 0.3085806 :EIG00021: 0.3146786 0.3306334 0.3306334 0.3435871 0.3435871 :EIG00026: 0.3573401 0.4010081 0.4064641 0.4064641 0.4521985 :EIG00031: 0.4521985 0.5172654 0.5505100 0.5810814 0.5852500 :EIG00036: 0.5852500 0.6052887 0.7367884 0.7877220 0.8007564 :EIG00041: 0.8007564 0.8124326 0.8751733 0.8801191 0.8892987 :EIG00046: 0.8892987 0.8988090 0.8988090 0.9006272 0.9022743 :EIG00051: 0.9106396 0.9106396 0.9147649 0.9194335 0.9240025 :EIG00056: 0.9240025 0.9550554 0.9734559 1.0000797 1.0323617 :EIG00061: 1.0557497 1.0892237 1.1239678 1.1239678 1.1247911 :EIG00066: 1.1299716 1.1299716 1.2249305 1.2981274 1.2981274 :EIG00071: 1.3101911 1.3895706 1.4508792 1.4508792 1.4802561 :EIG00076: 1.5034177 1.5182996 1.5730752 1.6779698 1.6779698 :EIG00081: 1.7019488 1.7509581 1.7509581 1.9063531 1.9477033 :EIG00086: 1.9477033 1.9626578 1.9910068 1.9910068 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383794 0.448787 2.00000000 :BAN00029: 29 0.401032 0.452715 2.00000000 :BAN00030: 30 0.424957 0.462988 2.00000000 :BAN00031: 31 0.452199 0.478121 2.00000000 :BAN00032: 32 0.464680 0.523184 2.00000000 :BAN00033: 33 0.491709 0.550510 2.00000000 :BAN00034: 34 0.493200 0.585687 1.99845666 :BAN00035: 35 0.521384 0.585687 1.99702824 :BAN00036: 36 0.530626 0.599452 1.77820599 :BAN00037: 37 0.550793 0.708150 0.12085747 :BAN00038: 38 0.552290 0.738371 0.10543443 :BAN00039: 39 0.627887 0.788812 0.00000000 :BAN00040: 40 0.628311 0.800756 0.00000000 :BAN00041: 41 0.791748 0.876849 0.00000000 :BAN00042: 42 0.812433 0.878046 0.00000000 :BAN00043: 43 0.856662 0.884051 0.00000000 Energy to separate low and high energystates: 0.16502 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08388 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65461 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868688 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3766 6.1100 0.0247 2.0966 4.2800 0.0000 1.2479 1.2962 1.0884 2.4776 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4010 0.3173 0.4108 6.0197 0.5064 0.0196 0.4432 :VZZ001: EFG INSIDE SPHERE 1 = 1.718572 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906754 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6881 0.0983 0.0102 0.5636 1.1245 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4306 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4135 1.6703 0.4122 0.0969 0.5001 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.376781 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418886 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3253 0.0161 0.3700 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.302380 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446307 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2882 0.3485 0.3604 0.3465 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.133246 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.380074179 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1446192087 = 26.1089288158 sum_i Sigma_oo(i)*n(i)/2= 81.5120350452 *n/2= 81.491374121 :EORB -0.638961242794 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212324673 Ry :2S 001: 2S -59.139923066 Ry :2PP001: 2P* -50.841866318 Ry :2P 001: 2P -49.924465380 Ry :3S 001: 3S -5.805370979 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.265 0.000 0.000 -400.265 :1S 002: 1S -152.080404164 Ry :2S 002: 2S -11.709596803 Ry :2PP002: 2P* -8.114968240 Ry :2P 002: 2P -8.047652970 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507794131 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.601 0.000 0.000 -791.601 :1S 004: 1S -2844.631948623 Ry :2S 004: 2S -451.616140469 Ry :2PP004: 2P* -425.830442129 Ry :2P 004: 2P -395.465091620 Ry :3S 004: 3S -95.621050049 Ry :3PP004: 3P* -84.755087091 Ry :3P 004: 3P -78.836606107 Ry :3DD004: 3D* -59.814756632 Ry :3D 004: 3D -58.548599364 Ry :4S 004: 4S -18.327197728 Ry :4PP004: 4P* -14.330409235 Ry :4P 004: 4P -13.072672359 Ry :4DD004: 4D* -6.524332788 Ry :4D 004: 4D -6.306230182 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198054 0.000000 14883.117155 14889.315209 :RTO002: 2 12.228159 0.000000 2355.950030 2368.178189 :RTO003: 3 15.205133 0.000000 304.047031 319.252165 :RTO004: 4 321.398482 0.000000 350518.776799 350840.175282 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7186945 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671614 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058235 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188861 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435026 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297651 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668029 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058344 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189486 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435316 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003431 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000295 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000549 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000241 :DIS : CHARGE DISTANCE ( 0.0003431 for atom 1 spin 1) 0.0001129 :BIG check (qbig,qrms,qtot) 0.114D-03 0.124D-03 0.113D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73701 DISTAN 0.0001447 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0001843 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 446 :INFO : Reduction 0.9751 Expected 0.1122 Next 0.0588 All 0.9807 :INFO : Bounds 0.525D-01 0.200D+00 0.170D+01 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 3.838 RED 0.975 PRED 0.112 NEXT 0.059 :INFO : DMIXM and Projections 0.525D-01 0.588D-01 :DIRP : |BROYD|= 0.234D-03 |PRATT|= 0.109D-03 ANGLE= 27.0 DEGREES :DIRB : |BROYD|= 0.635D-03 |PRATT|= 0.420D-03 ANGLE= 40.0 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297601 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668138 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058264 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189411 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435387 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547607 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.136 0.000 0.000 49.136 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.641 0.000 0.000 127.641 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.136 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.641 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.136000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.641000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE842:842. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51507E+00 :EFG001: EFG = 1.59597 *10**21 V / m**2 V20 TOT/SRF= 1.38215 -0.07414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79799 0.00000 0.00000 -0.79799 0.00000 0.00000 0.00000 -0.79799 0.00000 0.00000 -0.79799 0.00000 0.00000 0.00000 1.59597 0.00000 0.00000 1.59597 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.47374 *10**21 V / m**2 V20 TOT/SRF= -0.41027 -0.05028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23687 0.00000 0.00000 0.23687 0.00000 0.00000 0.00000 0.23687 0.00000 0.00000 0.23687 0.00000 0.00000 0.00000 -0.47374 0.00000 0.00000 -0.47374 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66623E+00 :EFG003: EFG = 1.22242 *10**21 V / m**2 V20 TOT/SRF= 1.05865 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61121 0.00000 0.00000 -0.61121 0.00000 0.00000 0.00000 -0.61121 0.00000 0.00000 -0.61121 0.00000 0.00000 0.00000 1.22242 0.00000 0.00000 1.22242 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10420E+00 :EFG004: EFG = 1.13977 *10**21 V / m**2 V20 TOT/SRF= 0.98707 0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56988 0.00000 0.00000 -0.56988 0.00000 0.00000 0.00000 -0.56988 0.00000 0.00000 -0.56988 0.00000 0.00000 0.00000 1.13977 0.00000 0.00000 1.13977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.210 0.000 0.000 449.210 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.949 0.000 0.000 918.949 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681844E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681844E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815579E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815579E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748103E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748103E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125168E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125168E-02 :DEN : DENSITY INTEGRALS = -15949.688201 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22509 -0.39653 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61758 0.22509 -0.84268 v5,v5c,v5x -1.21101 -0.39653 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00380 -0.64521 v5,v5c,v5x 0.35859 1.00380 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184262 -3.3184262 -3.3133201 -3.3133201 -3.3046214 :EIG00006: -3.3034736 -1.6915065 -1.6740670 -0.7678868 -0.6602670 :EIG00011: -0.5031858 -0.5031858 -0.4784947 -0.4681620 -0.4681620 :EIG00016: -0.3797984 -0.2203148 -0.1125524 0.2690027 0.3085783 :EIG00021: 0.3146739 0.3306298 0.3306298 0.3435870 0.3435870 :EIG00026: 0.3573372 0.4010085 0.4064635 0.4064635 0.4521935 :EIG00031: 0.4521935 0.5172662 0.5505086 0.5810800 0.5852508 :EIG00036: 0.5852508 0.6052880 0.7367850 0.7877234 0.8007548 :EIG00041: 0.8007548 0.8124346 0.8751715 0.8801248 0.8893044 :EIG00046: 0.8893044 0.8988142 0.8988142 0.9006329 0.9022780 :EIG00051: 0.9106455 0.9106455 0.9147650 0.9194380 0.9240086 :EIG00056: 0.9240086 0.9550570 0.9734610 1.0000807 1.0323643 :EIG00061: 1.0557519 1.0892250 1.1239672 1.1239672 1.1247879 :EIG00066: 1.1299726 1.1299726 1.2249299 1.2981260 1.2981260 :EIG00071: 1.3101906 1.3895697 1.4508788 1.4508788 1.4802554 :EIG00076: 1.5034173 1.5182956 1.5730747 1.6779698 1.6779698 :EIG00081: 1.7019486 1.7509566 1.7509566 1.9063531 1.9477017 :EIG00086: 1.9477017 1.9626575 1.9910070 1.9910070 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383791 0.448786 2.00000000 :BAN00029: 29 0.401032 0.452711 2.00000000 :BAN00030: 30 0.424953 0.462988 2.00000000 :BAN00031: 31 0.452194 0.478121 2.00000000 :BAN00032: 32 0.464681 0.523185 2.00000000 :BAN00033: 33 0.491707 0.550509 2.00000000 :BAN00034: 34 0.493201 0.585688 1.99845401 :BAN00035: 35 0.521385 0.585688 1.99702160 :BAN00036: 36 0.530626 0.599450 1.77822980 :BAN00037: 37 0.550792 0.708148 0.12085773 :BAN00038: 38 0.552289 0.738368 0.10543686 :BAN00039: 39 0.627887 0.788811 0.00000000 :BAN00040: 40 0.628311 0.800755 0.00000000 :BAN00041: 41 0.791747 0.876855 0.00000000 :BAN00042: 42 0.812435 0.878050 0.00000000 :BAN00043: 43 0.856666 0.884055 0.00000000 Energy to separate low and high energystates: 0.16502 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08388 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65461 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868667 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3766 6.1100 0.0247 2.0966 4.2800 0.0000 1.2479 1.2962 1.0884 2.4776 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4010 0.3173 0.4108 6.0196 0.5064 0.0196 0.4432 :VZZ001: EFG INSIDE SPHERE 1 = 1.719651 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906769 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6882 0.0983 0.0102 0.5637 1.1245 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4306 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4135 1.6704 0.4122 0.0969 0.5001 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.377055 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418912 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3253 0.0161 0.3700 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.302347 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446290 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2882 0.3485 0.3604 0.3465 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.133163 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.380121561 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1446192087 = 26.1089288158 sum_i Sigma_oo(i)*n(i)/2= 81.5120350452 *n/2= 81.491374121 :EORB -0.638961242794 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212352478 Ry :2S 001: 2S -59.139940149 Ry :2PP001: 2P* -50.841884976 Ry :2P 001: 2P -49.924483896 Ry :3S 001: 3S -5.805371313 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.078 0.000 0.000 -400.078 :1S 002: 1S -152.080416444 Ry :2S 002: 2S -11.709606727 Ry :2PP002: 2P* -8.114978341 Ry :2P 002: 2P -8.047663058 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507811875 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.341 0.000 0.000 -791.341 :1S 004: 1S -2844.631932492 Ry :2S 004: 2S -451.616125625 Ry :2PP004: 2P* -425.830426986 Ry :2P 004: 2P -395.465076581 Ry :3S 004: 3S -95.621037971 Ry :3PP004: 3P* -84.755074874 Ry :3P 004: 3P -78.836594038 Ry :3DD004: 3D* -59.814744170 Ry :3D 004: 3D -58.548586954 Ry :4S 004: 4S -18.327189134 Ry :4PP004: 4P* -14.330400778 Ry :4P 004: 4P -13.072664102 Ry :4DD004: 4D* -6.524324900 Ry :4D 004: 4D -6.306222359 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198027 0.000000 14883.117591 14889.315618 :RTO002: 2 12.228194 0.000000 2355.950157 2368.178350 :RTO003: 3 15.205180 0.000000 304.047041 319.252221 :RTO004: 4 321.398186 0.000000 350518.775648 350840.173834 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7186873 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671408 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058386 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189115 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434862 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297601 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668138 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058264 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189411 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435387 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003166 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000290 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000229 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000390 :DIS : CHARGE DISTANCE ( 0.0003166 for atom 1 spin 1) 0.0001019 :BIG check (qbig,qrms,qtot) 0.106D-03 0.114D-03 0.102D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73700 DISTAN 0.0001286 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0001725 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 447 :INFO : Reduction 0.9127 Expected 0.0588 Next 0.0547 All 0.9327 :INFO : Bounds 0.563D-01 0.200D+00 0.183D+01 0.563D-01 :DIRM : MEMORY 8/8 RESCALE 3.774 RED 0.913 PRED 0.059 NEXT 0.055 :INFO : DMIXM and Projections 0.563D-01 0.547D-01 :DIRP : |BROYD|= 0.595D-04 |PRATT|= 0.103D-03 ANGLE= 28.7 DEGREES :DIRB : |BROYD|= 0.175D-03 |PRATT|= 0.420D-03 ANGLE= 28.0 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297571 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668144 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058268 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189418 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435384 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547602 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.132 0.000 0.000 49.132 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.608 0.000 0.000 127.608 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.132 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.608 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.132000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.608000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE843:843. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51507E+00 :EFG001: EFG = 1.59558 *10**21 V / m**2 V20 TOT/SRF= 1.38181 -0.07414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79779 0.00000 0.00000 -0.79779 0.00000 0.00000 0.00000 -0.79779 0.00000 0.00000 -0.79779 0.00000 0.00000 0.00000 1.59558 0.00000 0.00000 1.59558 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.47351 *10**21 V / m**2 V20 TOT/SRF= -0.41007 -0.05027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23675 0.00000 0.00000 0.23675 0.00000 0.00000 0.00000 0.23675 0.00000 0.00000 0.23675 0.00000 0.00000 0.00000 -0.47351 0.00000 0.00000 -0.47351 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66623E+00 :EFG003: EFG = 1.22247 *10**21 V / m**2 V20 TOT/SRF= 1.05869 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61124 0.00000 0.00000 -0.61124 0.00000 0.00000 0.00000 -0.61124 0.00000 0.00000 -0.61124 0.00000 0.00000 0.00000 1.22247 0.00000 0.00000 1.22247 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10420E+00 :EFG004: EFG = 1.13971 *10**21 V / m**2 V20 TOT/SRF= 0.98702 0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56986 0.00000 0.00000 -0.56986 0.00000 0.00000 0.00000 -0.56986 0.00000 0.00000 -0.56986 0.00000 0.00000 0.00000 1.13971 0.00000 0.00000 1.13971 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.171 0.000 0.000 449.171 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.896 0.000 0.000 918.896 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681929E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681929E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815608E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815608E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748095E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748095E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125174E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125174E-02 :DEN : DENSITY INTEGRALS = -15949.688254 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22510 -0.39653 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61758 0.22510 -0.84268 v5,v5c,v5x -1.21101 -0.39653 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00380 -0.64521 v5,v5c,v5x 0.35859 1.00380 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184254 -3.3184254 -3.3133194 -3.3133194 -3.3046198 :EIG00006: -3.3034721 -1.6915065 -1.6740669 -0.7678864 -0.6602663 :EIG00011: -0.5031857 -0.5031857 -0.4784948 -0.4681619 -0.4681619 :EIG00016: -0.3797982 -0.2203148 -0.1125525 0.2690027 0.3085782 :EIG00021: 0.3146743 0.3306302 0.3306302 0.3435875 0.3435875 :EIG00026: 0.3573373 0.4010091 0.4064639 0.4064639 0.4521941 :EIG00031: 0.4521941 0.5172670 0.5505090 0.5810803 0.5852515 :EIG00036: 0.5852515 0.6052887 0.7367847 0.7877236 0.8007552 :EIG00041: 0.8007552 0.8124346 0.8751715 0.8801249 0.8893045 :EIG00046: 0.8893045 0.8988142 0.8988142 0.9006329 0.9022779 :EIG00051: 0.9106454 0.9106454 0.9147649 0.9194379 0.9240087 :EIG00056: 0.9240087 0.9550571 0.9734612 1.0000807 1.0323644 :EIG00061: 1.0557520 1.0892253 1.1239671 1.1239671 1.1247877 :EIG00066: 1.1299727 1.1299727 1.2249300 1.2981260 1.2981260 :EIG00071: 1.3101908 1.3895694 1.4508787 1.4508787 1.4802556 :EIG00076: 1.5034173 1.5182950 1.5730746 1.6779699 1.6779699 :EIG00081: 1.7019485 1.7509568 1.7509568 1.9063530 1.9477017 :EIG00086: 1.9477017 1.9626574 1.9910069 1.9910069 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383792 0.448786 2.00000000 :BAN00029: 29 0.401033 0.452711 2.00000000 :BAN00030: 30 0.424954 0.462989 2.00000000 :BAN00031: 31 0.452194 0.478122 2.00000000 :BAN00032: 32 0.464681 0.523185 2.00000000 :BAN00033: 33 0.491707 0.550509 2.00000000 :BAN00034: 34 0.493201 0.585689 1.99845338 :BAN00035: 35 0.521385 0.585689 1.99702008 :BAN00036: 36 0.530626 0.599450 1.77823074 :BAN00037: 37 0.550792 0.708148 0.12085809 :BAN00038: 38 0.552289 0.738368 0.10543771 :BAN00039: 39 0.627888 0.788811 0.00000000 :BAN00040: 40 0.628312 0.800755 0.00000000 :BAN00041: 41 0.791747 0.876855 0.00000000 :BAN00042: 42 0.812435 0.878050 0.00000000 :BAN00043: 43 0.856666 0.884055 0.00000000 Energy to separate low and high energystates: 0.16502 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08388 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65461 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868659 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3766 6.1100 0.0247 2.0966 4.2800 0.0000 1.2479 1.2962 1.0884 2.4776 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4010 0.3173 0.4108 6.0196 0.5064 0.0196 0.4432 :VZZ001: EFG INSIDE SPHERE 1 = 1.719922 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906772 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6882 0.0983 0.0102 0.5637 1.1245 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4306 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4135 1.6704 0.4122 0.0969 0.5001 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.377116 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418910 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3253 0.0161 0.3700 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.302343 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446291 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2882 0.3485 0.3604 0.3465 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.133162 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.380090898 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1446192087 = 26.1089288158 sum_i Sigma_oo(i)*n(i)/2= 81.5120350452 *n/2= 81.491374121 :EORB -0.638961242794 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212354005 Ry :2S 001: 2S -59.139940300 Ry :2PP001: 2P* -50.841885314 Ry :2P 001: 2P -49.924484217 Ry :3S 001: 3S -5.805370250 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.037 0.000 0.000 -400.037 :1S 002: 1S -152.080416669 Ry :2S 002: 2S -11.709607058 Ry :2PP002: 2P* -8.114978659 Ry :2P 002: 2P -8.047663377 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507810679 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.294 0.000 0.000 -791.294 :1S 004: 1S -2844.631931611 Ry :2S 004: 2S -451.616124900 Ry :2PP004: 2P* -425.830426222 Ry :2P 004: 2P -395.465075830 Ry :3S 004: 3S -95.621037596 Ry :3PP004: 3P* -84.755074483 Ry :3P 004: 3P -78.836593663 Ry :3DD004: 3D* -59.814743748 Ry :3D 004: 3D -58.548586538 Ry :4S 004: 4S -18.327189054 Ry :4PP004: 4P* -14.330400705 Ry :4P 004: 4P -13.072664040 Ry :4DD004: 4D* -6.524324850 Ry :4D 004: 4D -6.306222311 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198027 0.000000 14883.117637 14889.315663 :RTO002: 2 12.228194 0.000000 2355.950179 2368.178374 :RTO003: 3 15.205177 0.000000 304.047041 319.252218 :RTO004: 4 321.398205 0.000000 350518.775465 350840.173669 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7186990 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8671329 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058409 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189102 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434873 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297571 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668144 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058268 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189418 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435384 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003061 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000292 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000244 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000381 :DIS : CHARGE DISTANCE ( 0.0003061 for atom 1 spin 1) 0.0000995 :BIG check (qbig,qrms,qtot) 0.102D-03 0.110D-03 0.995D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73699 DISTAN 0.0001247 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0001681 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 448 :INFO : Reduction 0.9721 Expected 0.0547 Next 0.0311 All 0.9745 :INFO : Bounds 0.578D-01 0.200D+00 0.322D+01 0.578D-01 :DIRM : MEMORY 8/8 RESCALE 3.714 RED 0.972 PRED 0.055 NEXT 0.031 :INFO : DMIXM and Projections 0.578D-01 0.311D-01 :DIRP : |BROYD|= 0.251D-03 |PRATT|= 0.100D-03 ANGLE= 29.0 DEGREES :DIRB : |BROYD|= 0.781D-03 |PRATT|= 0.419D-03 ANGLE= 26.7 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297435 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668154 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058307 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189458 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435364 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547600 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.134 0.000 0.000 49.134 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.602 0.000 0.000 127.602 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.134 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.602 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.134000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.602000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE844:844. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51507E+00 :EFG001: EFG = 1.59401 *10**21 V / m**2 V20 TOT/SRF= 1.38045 -0.07412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79700 0.00000 0.00000 -0.79700 0.00000 0.00000 0.00000 -0.79700 0.00000 0.00000 -0.79700 0.00000 0.00000 0.00000 1.59401 0.00000 0.00000 1.59401 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33859E+00 :EFG002: EFG = -0.47261 *10**21 V / m**2 V20 TOT/SRF= -0.40930 -0.05025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23631 0.00000 0.00000 0.23631 0.00000 0.00000 0.00000 0.23631 0.00000 0.00000 0.23631 0.00000 0.00000 0.00000 -0.47261 0.00000 0.00000 -0.47261 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66623E+00 :EFG003: EFG = 1.22269 *10**21 V / m**2 V20 TOT/SRF= 1.05888 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61134 0.00000 0.00000 -0.61134 0.00000 0.00000 0.00000 -0.61134 0.00000 0.00000 -0.61134 0.00000 0.00000 0.00000 1.22269 0.00000 0.00000 1.22269 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10420E+00 :EFG004: EFG = 1.13975 *10**21 V / m**2 V20 TOT/SRF= 0.98705 0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56988 0.00000 0.00000 -0.56988 0.00000 0.00000 0.00000 -0.56988 0.00000 0.00000 -0.56988 0.00000 0.00000 0.00000 1.13975 0.00000 0.00000 1.13975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.991 0.000 0.000 448.991 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.695 0.000 0.000 918.695 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682267E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682267E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815653E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815653E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748070E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748070E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125195E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125195E-02 :DEN : DENSITY INTEGRALS = -15949.688466 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22510 -0.39652 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61758 0.22510 -0.84268 v5,v5c,v5x -1.21100 -0.39652 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00380 -0.64521 v5,v5c,v5x 0.35859 1.00380 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184206 -3.3184206 -3.3133145 -3.3133145 -3.3046120 :EIG00006: -3.3034643 -1.6915074 -1.6740680 -0.7678851 -0.6602638 :EIG00011: -0.5031862 -0.5031862 -0.4784959 -0.4681626 -0.4681626 :EIG00016: -0.3797982 -0.2203134 -0.1125516 0.2690034 0.3085787 :EIG00021: 0.3146757 0.3306318 0.3306318 0.3435908 0.3435908 :EIG00026: 0.3573384 0.4010133 0.4064667 0.4064667 0.4521965 :EIG00031: 0.4521965 0.5172713 0.5505120 0.5810824 0.5852560 :EIG00036: 0.5852560 0.6052936 0.7367837 0.7877243 0.8007578 :EIG00041: 0.8007578 0.8124339 0.8751728 0.8801238 0.8893033 :EIG00046: 0.8893033 0.8988127 0.8988127 0.9006315 0.9022765 :EIG00051: 0.9106440 0.9106440 0.9147647 0.9194364 0.9240076 :EIG00056: 0.9240076 0.9550565 0.9734610 1.0000801 1.0323642 :EIG00061: 1.0557513 1.0892264 1.1239670 1.1239670 1.1247867 :EIG00066: 1.1299728 1.1299728 1.2249305 1.2981262 1.2981262 :EIG00071: 1.3101918 1.3895687 1.4508784 1.4508784 1.4802578 :EIG00076: 1.5034185 1.5182932 1.5730735 1.6779703 1.6779703 :EIG00081: 1.7019489 1.7509574 1.7509574 1.9063526 1.9477018 :EIG00086: 1.9477018 1.9626571 1.9910071 1.9910071 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383794 0.448789 2.00000000 :BAN00029: 29 0.401037 0.452713 2.00000000 :BAN00030: 30 0.424956 0.462993 2.00000000 :BAN00031: 31 0.452197 0.478126 2.00000000 :BAN00032: 32 0.464685 0.523190 2.00000000 :BAN00033: 33 0.491709 0.550512 2.00000000 :BAN00034: 34 0.493205 0.585693 1.99845042 :BAN00035: 35 0.521389 0.585693 1.99701295 :BAN00036: 36 0.530630 0.599451 1.77824150 :BAN00037: 37 0.550793 0.708149 0.12086007 :BAN00038: 38 0.552291 0.738367 0.10544186 :BAN00039: 39 0.627893 0.788813 0.00000000 :BAN00040: 40 0.628316 0.800758 0.00000000 :BAN00041: 41 0.791749 0.876853 0.00000000 :BAN00042: 42 0.812434 0.878049 0.00000000 :BAN00043: 43 0.856666 0.884055 0.00000000 Energy to separate low and high energystates: 0.16503 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08388 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65461 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868621 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3766 6.1100 0.0247 2.0966 4.2800 0.0000 1.2479 1.2962 1.0884 2.4775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4010 0.3173 0.4108 6.0196 0.5064 0.0196 0.4432 :VZZ001: EFG INSIDE SPHERE 1 = 1.721014 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906780 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6882 0.0983 0.0102 0.5637 1.1245 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4306 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4135 1.6704 0.4122 0.0969 0.5001 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.377376 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418903 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3253 0.0161 0.3701 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.302328 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446299 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2882 0.3485 0.3604 0.3465 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.133132 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.379928413 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1446192087 = 26.1089288158 sum_i Sigma_oo(i)*n(i)/2= 81.5120350452 *n/2= 81.491374121 :EORB -0.638961242794 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212355909 Ry :2S 001: 2S -59.139937471 Ry :2PP001: 2P* -50.841883115 Ry :2P 001: 2P -49.924481963 Ry :3S 001: 3S -5.805364137 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.851 0.000 0.000 -399.851 :1S 002: 1S -152.080414540 Ry :2S 002: 2S -11.709605790 Ry :2PP002: 2P* -8.114977300 Ry :2P 002: 2P -8.047662021 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507804378 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.112 0.000 0.000 -791.112 :1S 004: 1S -2844.631930547 Ry :2S 004: 2S -451.616124318 Ry :2PP004: 2P* -425.830425519 Ry :2P 004: 2P -395.465075169 Ry :3S 004: 3S -95.621038122 Ry :3PP004: 3P* -84.755074956 Ry :3P 004: 3P -78.836594188 Ry :3DD004: 3D* -59.814744124 Ry :3D 004: 3D -58.548586933 Ry :4S 004: 4S -18.327190428 Ry :4PP004: 4P* -14.330402092 Ry :4P 004: 4P -13.072665456 Ry :4DD004: 4D* -6.524326278 Ry :4D 004: 4D -6.306223746 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198025 0.000000 14883.117776 14889.315801 :RTO002: 2 12.228187 0.000000 2355.950265 2368.178452 :RTO003: 3 15.205163 0.000000 304.047035 319.252198 :RTO004: 4 321.398328 0.000000 350518.774764 350840.173092 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7187595 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670944 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058488 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189026 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434953 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297435 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668154 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058307 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189458 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435364 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002590 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000291 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000336 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000312 :DIS : CHARGE DISTANCE ( 0.0002590 for atom 1 spin 1) 0.0000882 :BIG check (qbig,qrms,qtot) 0.863D-04 0.936D-04 0.882D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73694 DISTAN 0.0001080 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0001481 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 449 :INFO : Reduction 0.8737 Expected 0.0311 Next 0.0345 All 0.8804 :INFO : Bounds 0.656D-01 0.200D+00 0.290D+01 0.656D-01 :DIRM : MEMORY 8/8 RESCALE 3.660 RED 0.874 PRED 0.031 NEXT 0.035 :INFO : DMIXM and Projections 0.656D-01 0.345D-01 :DIRP : |BROYD|= 0.199D-04 |PRATT|= 0.974D-04 ANGLE= 19.0 DEGREES :DIRB : |BROYD|= 0.813D-04 |PRATT|= 0.419D-03 ANGLE= 25.0 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297420 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668156 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058314 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189458 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435362 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547592 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.140 0.000 0.000 49.140 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.583 0.000 0.000 127.583 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.140 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.583 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.140000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.583000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE845:845. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51507E+00 :EFG001: EFG = 1.59415 *10**21 V / m**2 V20 TOT/SRF= 1.38058 -0.07412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79708 0.00000 0.00000 -0.79708 0.00000 0.00000 0.00000 -0.79708 0.00000 0.00000 -0.79708 0.00000 0.00000 0.00000 1.59415 0.00000 0.00000 1.59415 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33860E+00 :EFG002: EFG = -0.47258 *10**21 V / m**2 V20 TOT/SRF= -0.40927 -0.05025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23629 0.00000 0.00000 0.23629 0.00000 0.00000 0.00000 0.23629 0.00000 0.00000 0.23629 0.00000 0.00000 0.00000 -0.47258 0.00000 0.00000 -0.47258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66623E+00 :EFG003: EFG = 1.22272 *10**21 V / m**2 V20 TOT/SRF= 1.05891 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61136 0.00000 0.00000 -0.61136 0.00000 0.00000 0.00000 -0.61136 0.00000 0.00000 -0.61136 0.00000 0.00000 0.00000 1.22272 0.00000 0.00000 1.22272 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10420E+00 :EFG004: EFG = 1.13973 *10**21 V / m**2 V20 TOT/SRF= 0.98704 0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56987 0.00000 0.00000 -0.56987 0.00000 0.00000 0.00000 -0.56987 0.00000 0.00000 -0.56987 0.00000 0.00000 0.00000 1.13973 0.00000 0.00000 1.13973 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.968 0.000 0.000 448.968 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.696 0.000 0.000 918.696 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682378E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682378E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815624E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2815624E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748073E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748073E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125195E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125195E-02 :DEN : DENSITY INTEGRALS = -15949.688450 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22510 -0.39652 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61758 0.22510 -0.84268 v5,v5c,v5x -1.21100 -0.39652 -0.81448 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00380 -0.64521 v5,v5c,v5x 0.35859 1.00380 -0.64521 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184197 -3.3184197 -3.3133137 -3.3133137 -3.3046109 :EIG00006: -3.3034632 -1.6915079 -1.6740684 -0.7678856 -0.6602642 :EIG00011: -0.5031867 -0.5031867 -0.4784963 -0.4681631 -0.4681631 :EIG00016: -0.3797984 -0.2203128 -0.1125510 0.2690033 0.3085791 :EIG00021: 0.3146752 0.3306315 0.3306315 0.3435915 0.3435915 :EIG00026: 0.3573384 0.4010142 0.4064673 0.4064673 0.4521962 :EIG00031: 0.4521962 0.5172721 0.5505127 0.5810829 0.5852568 :EIG00036: 0.5852568 0.6052944 0.7367836 0.7877243 0.8007584 :EIG00041: 0.8007584 0.8124336 0.8751734 0.8801232 0.8893027 :EIG00046: 0.8893027 0.8988123 0.8988123 0.9006310 0.9022762 :EIG00051: 0.9106436 0.9106436 0.9147648 0.9194360 0.9240071 :EIG00056: 0.9240071 0.9550560 0.9734607 1.0000798 1.0323640 :EIG00061: 1.0557508 1.0892265 1.1239670 1.1239670 1.1247865 :EIG00066: 1.1299728 1.1299728 1.2249305 1.2981261 1.2981261 :EIG00071: 1.3101917 1.3895687 1.4508785 1.4508785 1.4802584 :EIG00076: 1.5034190 1.5182933 1.5730733 1.6779705 1.6779705 :EIG00081: 1.7019493 1.7509573 1.7509573 1.9063525 1.9477018 :EIG00086: 1.9477018 1.9626572 1.9910073 1.9910073 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383794 0.448789 2.00000000 :BAN00029: 29 0.401038 0.452713 2.00000000 :BAN00030: 30 0.424956 0.462994 2.00000000 :BAN00031: 31 0.452196 0.478127 2.00000000 :BAN00032: 32 0.464686 0.523191 2.00000000 :BAN00033: 33 0.491710 0.550513 2.00000000 :BAN00034: 34 0.493206 0.585694 1.99844960 :BAN00035: 35 0.521390 0.585694 1.99701106 :BAN00036: 36 0.530631 0.599452 1.77823443 :BAN00037: 37 0.550794 0.708150 0.12085920 :BAN00038: 38 0.552292 0.738367 0.10544142 :BAN00039: 39 0.627893 0.788813 0.00000000 :BAN00040: 40 0.628317 0.800758 0.00000000 :BAN00041: 41 0.791750 0.876853 0.00000000 :BAN00042: 42 0.812434 0.878049 0.00000000 :BAN00043: 43 0.856665 0.884054 0.00000000 Energy to separate low and high energystates: 0.16503 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08388 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65461 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868616 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3766 6.1100 0.0247 2.0966 4.2800 0.0000 1.2479 1.2962 1.0884 2.4775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4010 0.3173 0.4108 6.0196 0.5064 0.0196 0.4432 :VZZ001: EFG INSIDE SPHERE 1 = 1.721131 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906780 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6882 0.0983 0.0102 0.5637 1.1245 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3346 0.0014 -1.4306 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4135 1.6704 0.4122 0.0969 0.5001 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.377394 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418903 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3253 0.0161 0.3701 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.302324 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446300 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2882 0.3485 0.3604 0.3465 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.133111 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.379911867 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1446192087 = 26.1089288158 sum_i Sigma_oo(i)*n(i)/2= 81.5120350452 *n/2= 81.491374121 :EORB -0.638961242794 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212355147 Ry :2S 001: 2S -59.139936646 Ry :2PP001: 2P* -50.841882297 Ry :2P 001: 2P -49.924481145 Ry :3S 001: 3S -5.805363196 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.829 0.000 0.000 -399.829 :1S 002: 1S -152.080413569 Ry :2S 002: 2S -11.709604977 Ry :2PP002: 2P* -8.114976469 Ry :2P 002: 2P -8.047661191 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507804681 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.113 0.000 0.000 -791.113 :1S 004: 1S -2844.631931622 Ry :2S 004: 2S -451.616125283 Ry :2PP004: 2P* -425.830426509 Ry :2P 004: 2P -395.465076150 Ry :3S 004: 3S -95.621038871 Ry :3PP004: 3P* -84.755075715 Ry :3P 004: 3P -78.836594937 Ry :3DD004: 3D* -59.814744901 Ry :3D 004: 3D -58.548587707 Ry :4S 004: 4S -18.327190989 Ry :4PP004: 4P* -14.330402649 Ry :4P 004: 4P -13.072666006 Ry :4DD004: 4D* -6.524326819 Ry :4D 004: 4D -6.306224284 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198023 0.000000 14883.117768 14889.315791 :RTO002: 2 12.228184 0.000000 2355.950267 2368.178451 :RTO003: 3 15.205163 0.000000 304.047035 319.252198 :RTO004: 4 321.398339 0.000000 350518.774765 350840.173104 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7187661 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670894 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058489 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189030 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434964 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297420 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668156 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058314 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189458 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435362 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002547 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000285 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000333 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000303 :DIS : CHARGE DISTANCE ( 0.0002547 for atom 1 spin 1) 0.0000867 :BIG check (qbig,qrms,qtot) 0.849D-04 0.920D-04 0.867D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73694 DISTAN 0.0001065 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0001460 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 450 :INFO : Reduction 0.9856 Expected 0.0345 Next 0.1089 All 0.9853 :INFO : Bounds 0.666D-01 0.200D+00 0.918D+00 0.666D-01 :DIRM : MEMORY 8/8 RESCALE 3.790 RED 0.986 PRED 0.035 NEXT 0.109 :INFO : DMIXM and Projections 0.666D-01 0.109D+00 :DIRP : |BROYD|= 0.138D-02 |PRATT|= 0.101D-03 ANGLE= 18.0 DEGREES :DIRB : |BROYD|= 0.545D-02 |PRATT|= 0.420D-03 ANGLE= 24.7 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7296604 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668176 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058789 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189447 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435287 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547591 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.139 0.000 0.000 49.139 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.583 0.000 0.000 127.583 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.139 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.583 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.139000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.583000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE846:846. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51511E+00 :EFG001: EFG = 1.60174 *10**21 V / m**2 V20 TOT/SRF= 1.38715 -0.07406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80087 0.00000 0.00000 -0.80087 0.00000 0.00000 0.00000 -0.80087 0.00000 0.00000 -0.80087 0.00000 0.00000 0.00000 1.60174 0.00000 0.00000 1.60174 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.47025 *10**21 V / m**2 V20 TOT/SRF= -0.40725 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23512 0.00000 0.00000 0.23512 0.00000 0.00000 0.00000 0.23512 0.00000 0.00000 0.23512 0.00000 0.00000 0.00000 -0.47025 0.00000 0.00000 -0.47025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22482 *10**21 V / m**2 V20 TOT/SRF= 1.06073 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61241 0.00000 0.00000 -0.61241 0.00000 0.00000 0.00000 -0.61241 0.00000 0.00000 -0.61241 0.00000 0.00000 0.00000 1.22482 0.00000 0.00000 1.22482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10417E+00 :EFG004: EFG = 1.13939 *10**21 V / m**2 V20 TOT/SRF= 0.98674 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56970 0.00000 0.00000 -0.56970 0.00000 0.00000 0.00000 -0.56970 0.00000 0.00000 -0.56970 0.00000 0.00000 0.00000 1.13939 0.00000 0.00000 1.13939 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.460 0.000 0.000 447.460 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.665 0.000 0.000 918.665 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688924E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688924E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813758E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813758E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748243E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748243E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125168E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125168E-02 :DEN : DENSITY INTEGRALS = -15949.688029 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39647 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21093 -0.39647 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00380 -0.64520 v5,v5c,v5x 0.35860 1.00380 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183703 -3.3183703 -3.3132642 -3.3132642 -3.3045446 :EIG00006: -3.3033969 -1.6915336 -1.6740940 -0.7679122 -0.6602932 :EIG00011: -0.5032138 -0.5032138 -0.4785161 -0.4681900 -0.4681900 :EIG00016: -0.3798142 -0.2202751 -0.1125157 0.2689995 0.3086014 :EIG00021: 0.3146441 0.3306115 0.3306115 0.3436353 0.3436353 :EIG00026: 0.3573421 0.4010674 0.4065081 0.4065081 0.4521739 :EIG00031: 0.4521739 0.5173177 0.5505537 0.5811105 0.5853075 :EIG00036: 0.5853075 0.6053461 0.7367799 0.7877237 0.8007916 :EIG00041: 0.8007916 0.8124187 0.8752065 0.8800948 0.8892739 :EIG00046: 0.8892739 0.8987883 0.8987883 0.9006048 0.9022567 :EIG00051: 0.9106189 0.9106189 0.9147732 0.9194104 0.9239795 :EIG00056: 0.9239795 0.9550315 0.9734489 1.0000618 1.0323543 :EIG00061: 1.0557257 1.0892321 1.1239694 1.1239694 1.1247730 :EIG00066: 1.1299697 1.1299697 1.2249325 1.2981242 1.2981242 :EIG00071: 1.3101862 1.3895716 1.4508816 1.4508816 1.4802949 :EIG00076: 1.5034480 1.5182981 1.5730605 1.6779801 1.6779801 :EIG00081: 1.7019769 1.7509502 1.7509502 1.9063509 1.9477028 :EIG00086: 1.9477028 1.9626606 1.9910166 1.9910166 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383790 0.448821 2.00000000 :BAN00029: 29 0.401091 0.452702 2.00000000 :BAN00030: 30 0.424946 0.463037 2.00000000 :BAN00031: 31 0.452174 0.478179 2.00000000 :BAN00032: 32 0.464731 0.523238 2.00000000 :BAN00033: 33 0.491737 0.550554 2.00000000 :BAN00034: 34 0.493252 0.585744 1.99841906 :BAN00035: 35 0.521438 0.585744 1.99693694 :BAN00036: 36 0.530673 0.599474 1.77831027 :BAN00037: 37 0.550820 0.708170 0.12086748 :BAN00038: 38 0.552322 0.738368 0.10546625 :BAN00039: 39 0.627945 0.788834 0.00000000 :BAN00040: 40 0.628369 0.800792 0.00000000 :BAN00041: 41 0.791779 0.876826 0.00000000 :BAN00042: 42 0.812419 0.878027 0.00000000 :BAN00043: 43 0.856651 0.884035 0.00000000 Energy to separate low and high energystates: 0.16507 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08391 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65465 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868327 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3766 6.1097 0.0247 2.0966 4.2800 0.0000 1.2478 1.2962 1.0884 2.4773 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4010 0.3173 0.4108 6.0193 0.5065 0.0196 0.4432 :VZZ001: EFG INSIDE SPHERE 1 = 1.728159 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906785 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6882 0.0983 0.0102 0.5637 1.1245 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4135 1.6704 0.4123 0.0969 0.5002 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.378658 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418933 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3949 4.3115 0.3253 0.0161 0.3701 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.302065 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446359 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3485 0.3605 0.3465 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.131801 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.378929240 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1446192087 = 26.1089288158 sum_i Sigma_oo(i)*n(i)/2= 81.5120350452 *n/2= 81.491374121 :EORB -0.638961242794 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212313066 Ry :2S 001: 2S -59.139888485 Ry :2PP001: 2P* -50.841834921 Ry :2P 001: 2P -49.924433700 Ry :3S 001: 3S -5.805307494 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.406 0.000 0.000 -398.406 :1S 002: 1S -152.080353104 Ry :2S 002: 2S -11.709553939 Ry :2PP002: 2P* -8.114924375 Ry :2P 002: 2P -8.047609136 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507826469 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.105 0.000 0.000 -791.105 :1S 004: 1S -2844.631986495 Ry :2S 004: 2S -451.616174536 Ry :2PP004: 2P* -425.830477022 Ry :2P 004: 2P -395.465126221 Ry :3S 004: 3S -95.621077349 Ry :3PP004: 3P* -84.755114714 Ry :3P 004: 3P -78.836633422 Ry :3DD004: 3D* -59.814784816 Ry :3D 004: 3D -58.548627433 Ry :4S 004: 4S -18.327220665 Ry :4PP004: 4P* -14.330432186 Ry :4P 004: 4P -13.072695256 Ry :4DD004: 4D* -6.524355698 Ry :4D 004: 4D -6.306253079 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197921 0.000000 14883.117375 14889.315296 :RTO002: 2 12.227970 0.000000 2355.950402 2368.178373 :RTO003: 3 15.205162 0.000000 304.047023 319.252186 :RTO004: 4 321.398856 0.000000 350518.774230 350840.173087 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7191561 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668005 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058538 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189331 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435554 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7296604 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668176 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058789 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189447 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435287 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000472 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000232 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000119 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000227 :DIS : CHARGE DISTANCE ( 0.0000472 for atom 1 spin 1) 0.0000263 :BIG check (qbig,qrms,qtot) 0.157D-04 0.207D-04 0.263D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73697 DISTAN 0.0000166 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0000141 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 451 :INFO : Reduction 0.1294 Expected 0.1089 Next 0.9643 All 0.1006 :INFO : Bounds 0.133D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.699 RED 0.129 PRED 0.109 NEXT 0.964 :INFO : DMIXM and Projections 0.104D+00 0.964D+00 :DIRP : |BROYD|= 0.436D-04 |PRATT|= 0.238D-04 ANGLE= 40.2 DEGREES :DIRB : |BROYD|= 0.114D-03 |PRATT|= 0.657D-04 ANGLE= 43.6 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7296654 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668152 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058781 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189433 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435306 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.547531 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.054 0.000 0.000 49.054 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.560 0.000 0.000 127.560 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.054 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.560 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.054000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.560000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE847:847. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51510E+00 :EFG001: EFG = 1.60272 *10**21 V / m**2 V20 TOT/SRF= 1.38799 -0.07407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80136 0.00000 0.00000 -0.80136 0.00000 0.00000 0.00000 -0.80136 0.00000 0.00000 -0.80136 0.00000 0.00000 0.00000 1.60272 0.00000 0.00000 1.60272 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.47018 *10**21 V / m**2 V20 TOT/SRF= -0.40719 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23509 0.00000 0.00000 0.23509 0.00000 0.00000 0.00000 0.23509 0.00000 0.00000 0.23509 0.00000 0.00000 0.00000 -0.47018 0.00000 0.00000 -0.47018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22490 *10**21 V / m**2 V20 TOT/SRF= 1.06079 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61245 0.00000 0.00000 -0.61245 0.00000 0.00000 0.00000 -0.61245 0.00000 0.00000 -0.61245 0.00000 0.00000 0.00000 1.22490 0.00000 0.00000 1.22490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.13893 *10**21 V / m**2 V20 TOT/SRF= 0.98635 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56947 0.00000 0.00000 -0.56947 0.00000 0.00000 0.00000 -0.56947 0.00000 0.00000 -0.56947 0.00000 0.00000 0.00000 1.13893 0.00000 0.00000 1.13893 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.480 0.000 0.000 447.480 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.826 0.000 0.000 918.826 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689290E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689290E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813711E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813711E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748250E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748250E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125171E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125171E-02 :DEN : DENSITY INTEGRALS = -15949.688378 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39647 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21093 -0.39647 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00380 -0.64520 v5,v5c,v5x 0.35860 1.00380 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183719 -3.3183719 -3.3132659 -3.3132659 -3.3045460 :EIG00006: -3.3033982 -1.6915311 -1.6740914 -0.7679110 -0.6602926 :EIG00011: -0.5032113 -0.5032113 -0.4785142 -0.4681873 -0.4681873 :EIG00016: -0.3798132 -0.2202774 -0.1125177 0.2689991 0.3085999 :EIG00021: 0.3146452 0.3306123 0.3306123 0.3436335 0.3436335 :EIG00026: 0.3573412 0.4010648 0.4065062 0.4065062 0.4521745 :EIG00031: 0.4521745 0.5173165 0.5505513 0.5811097 0.5853057 :EIG00036: 0.5853057 0.6053441 0.7367799 0.7877247 0.8007907 :EIG00041: 0.8007907 0.8124205 0.8752047 0.8800976 0.8892770 :EIG00046: 0.8892770 0.8987910 0.8987910 0.9006078 0.9022588 :EIG00051: 0.9106218 0.9106218 0.9147732 0.9194129 0.9239826 :EIG00056: 0.9239826 0.9550337 0.9734506 1.0000633 1.0323557 :EIG00061: 1.0557279 1.0892321 1.1239692 1.1239692 1.1247735 :EIG00066: 1.1299701 1.1299701 1.2249322 1.2981244 1.2981244 :EIG00071: 1.3101869 1.3895714 1.4508813 1.4508813 1.4802937 :EIG00076: 1.5034470 1.5182970 1.5730611 1.6779795 1.6779795 :EIG00081: 1.7019752 1.7509506 1.7509506 1.9063512 1.9477027 :EIG00086: 1.9477027 1.9626602 1.9910163 1.9910163 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383790 0.448819 2.00000000 :BAN00029: 29 0.401088 0.452702 2.00000000 :BAN00030: 30 0.424947 0.463036 2.00000000 :BAN00031: 31 0.452174 0.478176 2.00000000 :BAN00032: 32 0.464729 0.523236 2.00000000 :BAN00033: 33 0.491736 0.550551 2.00000000 :BAN00034: 34 0.493250 0.585742 1.99842022 :BAN00035: 35 0.521436 0.585742 1.99693975 :BAN00036: 36 0.530672 0.599473 1.77830526 :BAN00037: 37 0.550818 0.708169 0.12086804 :BAN00038: 38 0.552321 0.738368 0.10546674 :BAN00039: 39 0.627943 0.788834 0.00000000 :BAN00040: 40 0.628367 0.800791 0.00000000 :BAN00041: 41 0.791778 0.876828 0.00000000 :BAN00042: 42 0.812421 0.878030 0.00000000 :BAN00043: 43 0.856653 0.884038 0.00000000 Energy to separate low and high energystates: 0.16507 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08391 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65468 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866536 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1078 0.0247 2.0966 4.2800 0.0000 1.2473 1.2978 1.0866 2.4761 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3173 0.4111 6.0174 0.5065 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.756500 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907366 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6886 0.0984 0.0102 0.5639 1.1247 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4126 1.6708 0.4120 0.0970 0.5003 0.0098 0.5072 :VZZ002: EFG INSIDE SPHERE 2 = -0.388954 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418974 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3954 4.3116 0.3253 0.0162 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.299866 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446557 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3569 0.2883 0.3483 0.3606 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.116031 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.378813747 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1509300461 = 26.109511483 sum_i Sigma_oo(i)*n(i)/2= 81.5156748467 *n/2= 81.5154849181 :EORB -0.641577788834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212309652 Ry :2S 001: 2S -59.139885871 Ry :2PP001: 2P* -50.841832129 Ry :2P 001: 2P -49.924430924 Ry :3S 001: 3S -5.805308889 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.415 0.000 0.000 -398.415 :1S 002: 1S -152.080355368 Ry :2S 002: 2S -11.709556289 Ry :2PP002: 2P* -8.114926707 Ry :2P 002: 2P -8.047611470 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507827425 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.254 0.000 0.000 -791.254 :1S 004: 1S -2844.631980976 Ry :2S 004: 2S -451.616169570 Ry :2PP004: 2P* -425.830471938 Ry :2P 004: 2P -395.465121179 Ry :3S 004: 3S -95.621073305 Ry :3PP004: 3P* -84.755110625 Ry :3P 004: 3P -78.836629376 Ry :3DD004: 3D* -59.814780653 Ry :3D 004: 3D -58.548623287 Ry :4S 004: 4S -18.327217343 Ry :4PP004: 4P* -14.330428878 Ry :4P 004: 4P -13.072691974 Ry :4DD004: 4D* -6.524352463 Ry :4D 004: 4D -6.306249853 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201535 0.000000 14883.117336 14889.318871 :RTO002: 2 12.228847 0.000000 2355.950377 2368.179224 :RTO003: 3 15.205252 0.000000 304.047025 319.252278 :RTO004: 4 321.401234 0.000000 350518.774402 350840.175636 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211007 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8650094 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064348 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189739 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437525 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7296654 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668152 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058781 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189433 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435306 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016284 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005253 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000243 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001689 :DIS : CHARGE DISTANCE ( 0.0016284 for atom 1 spin 1) 0.0005867 :BIG check (qbig,qrms,qtot) 0.543D-03 0.608D-03 0.587D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73698 DISTAN 0.0002390 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0004363 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 452 :INFO : Reduction 24.1693 Expected 0.9643 Next 0.0321 All 29.2841 :INFO : Bounds 0.519D-01 0.200D+00 0.311D+01 0.519D-01 :DIRM : MEMORY 8/8 RESCALE 3.770 RED 24.169 PRED 0.964 NEXT 0.032 :INFO : DMIXM and Projections 0.519D-01 0.321D-01 :DIRP : |BROYD|= 0.514D-04 |PRATT|= 0.175D-03 ANGLE= 79.0 DEGREES :DIRB : |BROYD|= 0.185D-03 |PRATT|= 0.964D-03 ANGLE= 63.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7296661 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668150 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058775 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189442 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435302 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550011 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.065 0.000 0.000 49.065 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.572 0.000 0.000 127.572 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.065 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.572 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.065000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.572000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE848:848. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51511E+00 :EFG001: EFG = 1.60197 *10**21 V / m**2 V20 TOT/SRF= 1.38735 -0.07407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80099 0.00000 0.00000 -0.80099 0.00000 0.00000 0.00000 -0.80099 0.00000 0.00000 -0.80099 0.00000 0.00000 0.00000 1.60197 0.00000 0.00000 1.60197 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.47031 *10**21 V / m**2 V20 TOT/SRF= -0.40730 -0.05015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23516 0.00000 0.00000 0.23516 0.00000 0.00000 0.00000 0.23516 0.00000 0.00000 0.23516 0.00000 0.00000 0.00000 -0.47031 0.00000 0.00000 -0.47031 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22479 *10**21 V / m**2 V20 TOT/SRF= 1.06070 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61239 0.00000 0.00000 -0.61239 0.00000 0.00000 0.00000 -0.61239 0.00000 0.00000 -0.61239 0.00000 0.00000 0.00000 1.22479 0.00000 0.00000 1.22479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.13933 *10**21 V / m**2 V20 TOT/SRF= 0.98669 0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56967 0.00000 0.00000 -0.56967 0.00000 0.00000 0.00000 -0.56967 0.00000 0.00000 -0.56967 0.00000 0.00000 0.00000 1.13933 0.00000 0.00000 1.13933 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.497 0.000 0.000 447.497 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.699 0.000 0.000 918.699 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688878E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688878E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813758E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813758E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748239E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748239E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125166E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125166E-02 :DEN : DENSITY INTEGRALS = -15949.688179 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39647 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21093 -0.39647 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00380 -0.64520 v5,v5c,v5x 0.35860 1.00380 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183739 -3.3183739 -3.3132678 -3.3132678 -3.3045490 :EIG00006: -3.3034012 -1.6915315 -1.6740919 -0.7679109 -0.6602921 :EIG00011: -0.5032118 -0.5032118 -0.4785145 -0.4681879 -0.4681879 :EIG00016: -0.3798131 -0.2202768 -0.1125174 0.2689993 0.3085998 :EIG00021: 0.3146454 0.3306124 0.3306124 0.3436327 0.3436327 :EIG00026: 0.3573414 0.4010640 0.4065060 0.4065060 0.4521748 :EIG00031: 0.4521748 0.5173147 0.5505504 0.5811084 0.5853043 :EIG00036: 0.5853043 0.6053426 0.7367799 0.7877239 0.8007896 :EIG00041: 0.8007896 0.8124200 0.8752043 0.8800973 0.8892764 :EIG00046: 0.8892764 0.8987906 0.8987906 0.9006073 0.9022585 :EIG00051: 0.9106213 0.9106213 0.9147732 0.9194126 0.9239821 :EIG00056: 0.9239821 0.9550331 0.9734503 1.0000631 1.0323554 :EIG00061: 1.0557275 1.0892319 1.1239694 1.1239694 1.1247735 :EIG00066: 1.1299702 1.1299702 1.2249323 1.2981244 1.2981244 :EIG00071: 1.3101866 1.3895715 1.4508815 1.4508815 1.4802932 :EIG00076: 1.5034469 1.5182974 1.5730612 1.6779795 1.6779795 :EIG00081: 1.7019756 1.7509505 1.7509505 1.9063510 1.9477027 :EIG00086: 1.9477027 1.9626604 1.9910163 1.9910163 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383790 0.448819 2.00000000 :BAN00029: 29 0.401088 0.452702 2.00000000 :BAN00030: 30 0.424947 0.463034 2.00000000 :BAN00031: 31 0.452175 0.478175 2.00000000 :BAN00032: 32 0.464728 0.523234 2.00000000 :BAN00033: 33 0.491735 0.550550 2.00000000 :BAN00034: 34 0.493249 0.585740 1.99842048 :BAN00035: 35 0.521435 0.585740 1.99694034 :BAN00036: 36 0.530670 0.599472 1.77830845 :BAN00037: 37 0.550818 0.708168 0.12086635 :BAN00038: 38 0.552320 0.738368 0.10546438 :BAN00039: 39 0.627941 0.788833 0.00000000 :BAN00040: 40 0.628365 0.800790 0.00000000 :BAN00041: 41 0.791777 0.876828 0.00000000 :BAN00042: 42 0.812420 0.878029 0.00000000 :BAN00043: 43 0.856652 0.884037 0.00000000 Energy to separate low and high energystates: 0.16507 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08391 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65467 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866549 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1078 0.0247 2.0966 4.2800 0.0000 1.2473 1.2978 1.0866 2.4761 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3173 0.4111 6.0174 0.5065 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.756179 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907362 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6886 0.0984 0.0102 0.5639 1.1247 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4126 1.6708 0.4120 0.0970 0.5003 0.0098 0.5072 :VZZ002: EFG INSIDE SPHERE 2 = -0.388904 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418971 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3954 4.3116 0.3253 0.0162 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.299876 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446557 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3569 0.2883 0.3483 0.3606 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.116027 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.378859956 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1509300461 = 26.109511483 sum_i Sigma_oo(i)*n(i)/2= 81.5156748467 *n/2= 81.5154849181 :EORB -0.641577788834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212316028 Ry :2S 001: 2S -59.139891702 Ry :2PP001: 2P* -50.841838093 Ry :2P 001: 2P -49.924436876 Ry :3S 001: 3S -5.805311391 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.438 0.000 0.000 -398.438 :1S 002: 1S -152.080355873 Ry :2S 002: 2S -11.709556263 Ry :2PP002: 2P* -8.114926738 Ry :2P 002: 2P -8.047611498 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507826334 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.137 0.000 0.000 -791.137 :1S 004: 1S -2844.631981385 Ry :2S 004: 2S -451.616169883 Ry :2PP004: 2P* -425.830472271 Ry :2P 004: 2P -395.465121504 Ry :3S 004: 3S -95.621073526 Ry :3PP004: 3P* -84.755110850 Ry :3P 004: 3P -78.836629600 Ry :3DD004: 3D* -59.814780882 Ry :3D 004: 3D -58.548623515 Ry :4S 004: 4S -18.327217664 Ry :4PP004: 4P* -14.330429208 Ry :4P 004: 4P -13.072692315 Ry :4DD004: 4D* -6.524352825 Ry :4D 004: 4D -6.306250218 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201529 0.000000 14883.117390 14889.318919 :RTO002: 2 12.228846 0.000000 2355.950388 2368.179234 :RTO003: 3 15.205249 0.000000 304.047025 319.252274 :RTO004: 4 321.401243 0.000000 350518.774269 350840.175513 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7210870 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8650227 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064309 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189713 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437526 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7296661 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668150 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058775 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189442 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435302 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016111 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005224 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000221 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001694 :DIS : CHARGE DISTANCE ( 0.0016111 for atom 1 spin 1) 0.0005813 :BIG check (qbig,qrms,qtot) 0.537D-03 0.602D-03 0.581D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73697 DISTAN 0.0002381 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0004306 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 453 :INFO : Reduction 0.9915 Expected 0.0321 Next 0.0246 All 0.9873 :INFO : Bounds 0.525D-01 0.200D+00 0.407D+01 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 3.844 RED 0.992 PRED 0.032 NEXT 0.025 :INFO : DMIXM and Projections 0.525D-01 0.246D-01 :DIRP : |BROYD|= 0.122D-03 |PRATT|= 0.180D-03 ANGLE= 89.6 DEGREES :DIRB : |BROYD|= 0.303D-03 |PRATT|= 0.965D-03 ANGLE= 126.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7296681 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668188 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058735 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189409 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435327 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550014 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.059 0.000 0.000 49.059 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.562 0.000 0.000 127.562 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.059 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.562 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.059000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.562000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE849:849. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51510E+00 :EFG001: EFG = 1.60360 *10**21 V / m**2 V20 TOT/SRF= 1.38876 -0.07409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80180 0.00000 0.00000 -0.80180 0.00000 0.00000 0.00000 -0.80180 0.00000 0.00000 -0.80180 0.00000 0.00000 0.00000 1.60360 0.00000 0.00000 1.60360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.46977 *10**21 V / m**2 V20 TOT/SRF= -0.40683 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23488 0.00000 0.00000 0.23488 0.00000 0.00000 0.00000 0.23488 0.00000 0.00000 0.23488 0.00000 0.00000 0.00000 -0.46977 0.00000 0.00000 -0.46977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22504 *10**21 V / m**2 V20 TOT/SRF= 1.06092 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61252 0.00000 0.00000 -0.61252 0.00000 0.00000 0.00000 -0.61252 0.00000 0.00000 -0.61252 0.00000 0.00000 0.00000 1.22504 0.00000 0.00000 1.22504 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.13773 *10**21 V / m**2 V20 TOT/SRF= 0.98531 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56887 0.00000 0.00000 -0.56887 0.00000 0.00000 0.00000 -0.56887 0.00000 0.00000 -0.56887 0.00000 0.00000 0.00000 1.13773 0.00000 0.00000 1.13773 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.531 0.000 0.000 447.531 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.132 0.000 0.000 919.132 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689794E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689794E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813845E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813845E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748251E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748251E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125192E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125192E-02 :DEN : DENSITY INTEGRALS = -15949.689074 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39648 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21094 -0.39648 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00380 -0.64520 v5,v5c,v5x 0.35860 1.00380 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183683 -3.3183683 -3.3132621 -3.3132621 -3.3045406 :EIG00006: -3.3033929 -1.6915277 -1.6740879 -0.7679098 -0.6602923 :EIG00011: -0.5032077 -0.5032077 -0.4785120 -0.4681835 -0.4681835 :EIG00016: -0.3798124 -0.2202819 -0.1125216 0.2689987 0.3085985 :EIG00021: 0.3146467 0.3306129 0.3306129 0.3436332 0.3436332 :EIG00026: 0.3573404 0.4010645 0.4065041 0.4065041 0.4521750 :EIG00031: 0.4521750 0.5173194 0.5505528 0.5811120 0.5853070 :EIG00036: 0.5853070 0.6053463 0.7367796 0.7877276 0.8007916 :EIG00041: 0.8007916 0.8124233 0.8752041 0.8801009 0.8892810 :EIG00046: 0.8892810 0.8987943 0.8987943 0.9006117 0.9022611 :EIG00051: 0.9106251 0.9106251 0.9147727 0.9194157 0.9239866 :EIG00056: 0.9239866 0.9550373 0.9734529 1.0000651 1.0323575 :EIG00061: 1.0557311 1.0892326 1.1239686 1.1239686 1.1247741 :EIG00066: 1.1299701 1.1299701 1.2249316 1.2981245 1.2981245 :EIG00071: 1.3101882 1.3895708 1.4508804 1.4508804 1.4802925 :EIG00076: 1.5034447 1.5182951 1.5730614 1.6779790 1.6779790 :EIG00081: 1.7019719 1.7509510 1.7509510 1.9063523 1.9477024 :EIG00086: 1.9477024 1.9626591 1.9910158 1.9910158 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383790 0.448817 2.00000000 :BAN00029: 29 0.401088 0.452702 2.00000000 :BAN00030: 30 0.424947 0.463037 2.00000000 :BAN00031: 31 0.452175 0.478177 2.00000000 :BAN00032: 32 0.464731 0.523239 2.00000000 :BAN00033: 33 0.491737 0.550553 2.00000000 :BAN00034: 34 0.493251 0.585743 1.99842093 :BAN00035: 35 0.521438 0.585743 1.99694164 :BAN00036: 36 0.530674 0.599474 1.77829368 :BAN00037: 37 0.550819 0.708170 0.12087185 :BAN00038: 38 0.552322 0.738367 0.10547189 :BAN00039: 39 0.627945 0.788836 0.00000000 :BAN00040: 40 0.628369 0.800792 0.00000000 :BAN00041: 41 0.791779 0.876832 0.00000000 :BAN00042: 42 0.812423 0.878033 0.00000000 :BAN00043: 43 0.856656 0.884041 0.00000000 Energy to separate low and high energystates: 0.16506 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08391 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65468 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866504 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1077 0.0247 2.0966 4.2800 0.0000 1.2473 1.2978 1.0866 2.4761 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3173 0.4111 6.0174 0.5065 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.756971 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907383 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6886 0.0984 0.0102 0.5639 1.1247 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4126 1.6708 0.4120 0.0970 0.5003 0.0098 0.5072 :VZZ002: EFG INSIDE SPHERE 2 = -0.389061 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418981 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3954 4.3116 0.3253 0.0162 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.299855 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446552 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3569 0.2883 0.3483 0.3606 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.116123 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.378719717 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1509300461 = 26.109511483 sum_i Sigma_oo(i)*n(i)/2= 81.5156748467 *n/2= 81.5154849181 :EORB -0.641577788834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212297254 Ry :2S 001: 2S -59.139873360 Ry :2PP001: 2P* -50.841819481 Ry :2P 001: 2P -49.924418290 Ry :3S 001: 3S -5.805304069 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.443 0.000 0.000 -398.443 :1S 002: 1S -152.080361609 Ry :2S 002: 2S -11.709562656 Ry :2PP002: 2P* -8.114933054 Ry :2P 002: 2P -8.047617816 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507830316 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.532 0.000 0.000 -791.532 :1S 004: 1S -2844.631972626 Ry :2S 004: 2S -451.616162400 Ry :2PP004: 2P* -425.830464509 Ry :2P 004: 2P -395.465113840 Ry :3S 004: 3S -95.621068192 Ry :3PP004: 3P* -84.755105415 Ry :3P 004: 3P -78.836624258 Ry :3DD004: 3D* -59.814775277 Ry :3D 004: 3D -58.548617945 Ry :4S 004: 4S -18.327213518 Ry :4PP004: 4P* -14.330425060 Ry :4P 004: 4P -13.072688184 Ry :4DD004: 4D* -6.524348696 Ry :4D 004: 4D -6.306246094 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201550 0.000000 14883.117307 14889.318857 :RTO002: 2 12.228877 0.000000 2355.950360 2368.179237 :RTO003: 3 15.205265 0.000000 304.047029 319.252294 :RTO004: 4 321.401155 0.000000 350518.774615 350840.175770 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211232 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8649779 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064526 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189812 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437477 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7296681 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668188 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058735 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189409 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435327 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016733 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005455 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000309 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001631 :DIS : CHARGE DISTANCE ( 0.0016733 for atom 1 spin 1) 0.0006032 :BIG check (qbig,qrms,qtot) 0.558D-03 0.625D-03 0.603D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73697 DISTAN 0.0002392 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0004485 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 454 :INFO : Reduction 1.0234 Expected 0.0246 Next 0.0236 All 1.0402 :INFO : Bounds 0.505D-01 0.200D+00 0.424D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 3.920 RED 1.023 PRED 0.025 NEXT 0.024 :INFO : DMIXM and Projections 0.505D-01 0.236D-01 :DIRP : |BROYD|= 0.600D-04 |PRATT|= 0.178D-03 ANGLE= 48.9 DEGREES :DIRB : |BROYD|= 0.137D-03 |PRATT|= 0.966D-03 ANGLE= 55.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7296709 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668148 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058764 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189414 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435320 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550005 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.088 0.000 0.000 49.088 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.600 0.000 0.000 127.600 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.088 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.600 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.088000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.600000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE850:850. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51510E+00 :EFG001: EFG = 1.60390 *10**21 V / m**2 V20 TOT/SRF= 1.38901 -0.07409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80195 0.00000 0.00000 -0.80195 0.00000 0.00000 0.00000 -0.80195 0.00000 0.00000 -0.80195 0.00000 0.00000 0.00000 1.60390 0.00000 0.00000 1.60390 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.47013 *10**21 V / m**2 V20 TOT/SRF= -0.40715 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23507 0.00000 0.00000 0.23507 0.00000 0.00000 0.00000 0.23507 0.00000 0.00000 0.23507 0.00000 0.00000 0.00000 -0.47013 0.00000 0.00000 -0.47013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22498 *10**21 V / m**2 V20 TOT/SRF= 1.06086 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61249 0.00000 0.00000 -0.61249 0.00000 0.00000 0.00000 -0.61249 0.00000 0.00000 -0.61249 0.00000 0.00000 0.00000 1.22498 0.00000 0.00000 1.22498 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.13808 *10**21 V / m**2 V20 TOT/SRF= 0.98561 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56904 0.00000 0.00000 -0.56904 0.00000 0.00000 0.00000 -0.56904 0.00000 0.00000 -0.56904 0.00000 0.00000 0.00000 1.13808 0.00000 0.00000 1.13808 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.573 0.000 0.000 447.573 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.116 0.000 0.000 919.116 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689707E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689707E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813737E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813737E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748265E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748265E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125183E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125183E-02 :DEN : DENSITY INTEGRALS = -15949.688781 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39649 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21094 -0.39649 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00380 -0.64520 v5,v5c,v5x 0.35860 1.00380 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183727 -3.3183727 -3.3132666 -3.3132666 -3.3045458 :EIG00006: -3.3033981 -1.6915280 -1.6740882 -0.7679092 -0.6602914 :EIG00011: -0.5032080 -0.5032080 -0.4785119 -0.4681839 -0.4681839 :EIG00016: -0.3798120 -0.2202816 -0.1125210 0.2689988 0.3085982 :EIG00021: 0.3146473 0.3306135 0.3306135 0.3436313 0.3436313 :EIG00026: 0.3573401 0.4010613 0.4065032 0.4065032 0.4521756 :EIG00031: 0.4521756 0.5173159 0.5505492 0.5811099 0.5853039 :EIG00036: 0.5853039 0.6053422 0.7367802 0.7877264 0.8007901 :EIG00041: 0.8007901 0.8124229 0.8752024 0.8801006 0.8892804 :EIG00046: 0.8892804 0.8987939 0.8987939 0.9006112 0.9022611 :EIG00051: 0.9106247 0.9106247 0.9147727 0.9194156 0.9239859 :EIG00056: 0.9239859 0.9550370 0.9734522 1.0000653 1.0323571 :EIG00061: 1.0557310 1.0892318 1.1239688 1.1239688 1.1247748 :EIG00066: 1.1299702 1.1299702 1.2249319 1.2981248 1.2981248 :EIG00071: 1.3101879 1.3895710 1.4508807 1.4508807 1.4802916 :EIG00076: 1.5034447 1.5182960 1.5730620 1.6779785 1.6779785 :EIG00081: 1.7019719 1.7509513 1.7509513 1.9063518 1.9477027 :EIG00086: 1.9477027 1.9626593 1.9910156 1.9910156 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383790 0.448816 2.00000000 :BAN00029: 29 0.401085 0.452702 2.00000000 :BAN00030: 30 0.424947 0.463034 2.00000000 :BAN00031: 31 0.452176 0.478174 2.00000000 :BAN00032: 32 0.464728 0.523236 2.00000000 :BAN00033: 33 0.491735 0.550549 2.00000000 :BAN00034: 34 0.493248 0.585740 1.99842255 :BAN00035: 35 0.521434 0.585740 1.99694544 :BAN00036: 36 0.530671 0.599473 1.77829111 :BAN00037: 37 0.550817 0.708169 0.12087119 :BAN00038: 38 0.552320 0.738368 0.10546971 :BAN00039: 39 0.627941 0.788834 0.00000000 :BAN00040: 40 0.628365 0.800790 0.00000000 :BAN00041: 41 0.791778 0.876831 0.00000000 :BAN00042: 42 0.812423 0.878032 0.00000000 :BAN00043: 43 0.856655 0.884040 0.00000000 Energy to separate low and high energystates: 0.16506 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08391 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65467 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866537 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1078 0.0247 2.0966 4.2800 0.0000 1.2473 1.2978 1.0866 2.4761 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3173 0.4111 6.0174 0.5065 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.756611 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907371 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6886 0.0984 0.0102 0.5639 1.1247 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4126 1.6708 0.4120 0.0970 0.5003 0.0098 0.5072 :VZZ002: EFG INSIDE SPHERE 2 = -0.388934 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418977 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3954 4.3116 0.3253 0.0162 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.299864 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446551 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3569 0.2883 0.3483 0.3606 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.116159 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.378816344 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1509300461 = 26.109511483 sum_i Sigma_oo(i)*n(i)/2= 81.5156748467 *n/2= 81.5154849181 :EORB -0.641577788834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212299541 Ry :2S 001: 2S -59.139877955 Ry :2PP001: 2P* -50.841823796 Ry :2P 001: 2P -49.924422630 Ry :3S 001: 3S -5.805309000 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.486 0.000 0.000 -398.486 :1S 002: 1S -152.080358419 Ry :2S 002: 2S -11.709559900 Ry :2PP002: 2P* -8.114930265 Ry :2P 002: 2P -8.047615029 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507828137 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.519 0.000 0.000 -791.519 :1S 004: 1S -2844.631976575 Ry :2S 004: 2S -451.616165660 Ry :2PP004: 2P* -425.830467925 Ry :2P 004: 2P -395.465117202 Ry :3S 004: 3S -95.621070134 Ry :3PP004: 3P* -84.755107421 Ry :3P 004: 3P -78.836626201 Ry :3DD004: 3D* -59.814777394 Ry :3D 004: 3D -58.548620039 Ry :4S 004: 4S -18.327214370 Ry :4PP004: 4P* -14.330425890 Ry :4P 004: 4P -13.072688974 Ry :4DD004: 4D* -6.524349431 Ry :4D 004: 4D -6.306246817 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201557 0.000000 14883.117232 14889.318790 :RTO002: 2 12.228863 0.000000 2355.950339 2368.179201 :RTO003: 3 15.205260 0.000000 304.047028 319.252288 :RTO004: 4 321.401169 0.000000 350518.774783 350840.175953 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7210917 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8650106 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064403 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189772 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437471 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7296709 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668148 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058764 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189414 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435320 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016388 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005321 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000276 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001634 :DIS : CHARGE DISTANCE ( 0.0016388 for atom 1 spin 1) 0.0005905 :BIG check (qbig,qrms,qtot) 0.546D-03 0.612D-03 0.590D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73698 DISTAN 0.0002354 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0004395 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 455 :INFO : Reduction 0.9821 Expected 0.0236 Next 0.0242 All 0.9802 :INFO : Bounds 0.515D-01 0.200D+00 0.413D+01 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 3.997 RED 0.982 PRED 0.024 NEXT 0.024 :INFO : DMIXM and Projections 0.515D-01 0.242D-01 :DIRP : |BROYD|= 0.476D-04 |PRATT|= 0.182D-03 ANGLE= 153.4 DEGREES :DIRB : |BROYD|= 0.130D-03 |PRATT|= 0.966D-03 ANGLE= 120.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7296672 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668170 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058756 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189424 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435314 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550012 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.087 0.000 0.000 49.087 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.597 0.000 0.000 127.597 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.087 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.597 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.087000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.597000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE851:851. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51510E+00 :EFG001: EFG = 1.60380 *10**21 V / m**2 V20 TOT/SRF= 1.38893 -0.07408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80190 0.00000 0.00000 -0.80190 0.00000 0.00000 0.00000 -0.80190 0.00000 0.00000 -0.80190 0.00000 0.00000 0.00000 1.60380 0.00000 0.00000 1.60380 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.47001 *10**21 V / m**2 V20 TOT/SRF= -0.40704 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23500 0.00000 0.00000 0.23500 0.00000 0.00000 0.00000 0.23500 0.00000 0.00000 0.23500 0.00000 0.00000 0.00000 -0.47001 0.00000 0.00000 -0.47001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22500 *10**21 V / m**2 V20 TOT/SRF= 1.06088 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61250 0.00000 0.00000 -0.61250 0.00000 0.00000 0.00000 -0.61250 0.00000 0.00000 -0.61250 0.00000 0.00000 0.00000 1.22500 0.00000 0.00000 1.22500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.13824 *10**21 V / m**2 V20 TOT/SRF= 0.98574 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56912 0.00000 0.00000 -0.56912 0.00000 0.00000 0.00000 -0.56912 0.00000 0.00000 -0.56912 0.00000 0.00000 0.00000 1.13824 0.00000 0.00000 1.13824 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.502 0.000 0.000 447.502 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.104 0.000 0.000 919.104 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689657E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689657E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813721E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813721E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748260E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748260E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125183E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125183E-02 :DEN : DENSITY INTEGRALS = -15949.688947 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39648 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21094 -0.39648 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00380 -0.64520 v5,v5c,v5x 0.35860 1.00380 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183663 -3.3183663 -3.3132602 -3.3132602 -3.3045396 :EIG00006: -3.3033919 -1.6915297 -1.6740900 -0.7679106 -0.6602927 :EIG00011: -0.5032098 -0.5032098 -0.4785135 -0.4681857 -0.4681857 :EIG00016: -0.3798131 -0.2202795 -0.1125194 0.2689992 0.3086000 :EIG00021: 0.3146458 0.3306124 0.3306124 0.3436349 0.3436349 :EIG00026: 0.3573413 0.4010671 0.4065061 0.4065061 0.4521746 :EIG00031: 0.4521746 0.5173206 0.5505550 0.5811129 0.5853087 :EIG00036: 0.5853087 0.6053485 0.7367800 0.7877269 0.8007928 :EIG00041: 0.8007928 0.8124221 0.8752062 0.8800987 0.8892786 :EIG00046: 0.8892786 0.8987923 0.8987923 0.9006094 0.9022596 :EIG00051: 0.9106230 0.9106230 0.9147732 0.9194138 0.9239843 :EIG00056: 0.9239843 0.9550354 0.9734516 1.0000639 1.0323566 :EIG00061: 1.0557293 1.0892326 1.1239689 1.1239689 1.1247738 :EIG00066: 1.1299700 1.1299700 1.2249318 1.2981246 1.2981246 :EIG00071: 1.3101878 1.3895713 1.4508808 1.4508808 1.4802942 :EIG00076: 1.5034462 1.5182963 1.5730609 1.6779796 1.6779796 :EIG00081: 1.7019737 1.7509508 1.7509508 1.9063522 1.9477026 :EIG00086: 1.9477026 1.9626597 1.9910163 1.9910163 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383790 0.448819 2.00000000 :BAN00029: 29 0.401091 0.452702 2.00000000 :BAN00030: 30 0.424947 0.463039 2.00000000 :BAN00031: 31 0.452175 0.478180 2.00000000 :BAN00032: 32 0.464732 0.523240 2.00000000 :BAN00033: 33 0.491738 0.550555 2.00000000 :BAN00034: 34 0.493253 0.585745 1.99841993 :BAN00035: 35 0.521440 0.585745 1.99693926 :BAN00036: 36 0.530675 0.599475 1.77829900 :BAN00037: 37 0.550820 0.708171 0.12087085 :BAN00038: 38 0.552323 0.738368 0.10547096 :BAN00039: 39 0.627947 0.788836 0.00000000 :BAN00040: 40 0.628371 0.800793 0.00000000 :BAN00041: 41 0.791780 0.876830 0.00000000 :BAN00042: 42 0.812422 0.878031 0.00000000 :BAN00043: 43 0.856654 0.884039 0.00000000 Energy to separate low and high energystates: 0.16507 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08391 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65468 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866499 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1077 0.0247 2.0966 4.2800 0.0000 1.2473 1.2978 1.0866 2.4761 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3173 0.4111 6.0174 0.5065 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.756799 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907380 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6886 0.0984 0.0102 0.5639 1.1247 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4126 1.6708 0.4120 0.0970 0.5003 0.0098 0.5072 :VZZ002: EFG INSIDE SPHERE 2 = -0.389051 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418978 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3954 4.3116 0.3253 0.0162 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.299856 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446557 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3569 0.2883 0.3483 0.3606 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.116044 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.378686152 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1509300461 = 26.109511483 sum_i Sigma_oo(i)*n(i)/2= 81.5156748467 *n/2= 81.5154849181 :EORB -0.641577788834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212293984 Ry :2S 001: 2S -59.139871297 Ry :2PP001: 2P* -50.841817264 Ry :2P 001: 2P -49.924416087 Ry :3S 001: 3S -5.805302538 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.424 0.000 0.000 -398.424 :1S 002: 1S -152.080357949 Ry :2S 002: 2S -11.709559177 Ry :2PP002: 2P* -8.114929560 Ry :2P 002: 2P -8.047614323 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507828482 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.505 0.000 0.000 -791.505 :1S 004: 1S -2844.631977202 Ry :2S 004: 2S -451.616166518 Ry :2PP004: 2P* -425.830468732 Ry :2P 004: 2P -395.465118027 Ry :3S 004: 3S -95.621071419 Ry :3PP004: 3P* -84.755108684 Ry :3P 004: 3P -78.836627485 Ry :3DD004: 3D* -59.814778622 Ry :3D 004: 3D -58.548621274 Ry :4S 004: 4S -18.327216031 Ry :4PP004: 4P* -14.330427558 Ry :4P 004: 4P -13.072690656 Ry :4DD004: 4D* -6.524351131 Ry :4D 004: 4D -6.306248521 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201543 0.000000 14883.117244 14889.318787 :RTO002: 2 12.228865 0.000000 2355.950345 2368.179210 :RTO003: 3 15.205257 0.000000 304.047027 319.252284 :RTO004: 4 321.401212 0.000000 350518.774742 350840.175954 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211352 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8649732 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064497 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189778 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437527 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7296672 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668170 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058756 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189424 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435314 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016721 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005414 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000275 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001680 :DIS : CHARGE DISTANCE ( 0.0016721 for atom 1 spin 1) 0.0006022 :BIG check (qbig,qrms,qtot) 0.557D-03 0.624D-03 0.602D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73698 DISTAN 0.0002394 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0004485 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 456 :INFO : Reduction 1.0186 Expected 0.0242 Next 0.0244 All 1.0202 :INFO : Bounds 0.505D-01 0.200D+00 0.411D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.066 RED 1.019 PRED 0.024 NEXT 0.024 :INFO : DMIXM and Projections 0.505D-01 0.244D-01 :DIRP : |BROYD|= 0.521D-04 |PRATT|= 0.185D-03 ANGLE= 24.3 DEGREES :DIRB : |BROYD|= 0.140D-03 |PRATT|= 0.967D-03 ANGLE= 59.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7296704 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668149 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058767 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189414 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435318 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550005 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.078 0.000 0.000 49.078 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.599 0.000 0.000 127.599 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.078 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.599 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.078000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.599000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE852:852. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51510E+00 :EFG001: EFG = 1.60384 *10**21 V / m**2 V20 TOT/SRF= 1.38896 -0.07409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80192 0.00000 0.00000 -0.80192 0.00000 0.00000 0.00000 -0.80192 0.00000 0.00000 -0.80192 0.00000 0.00000 0.00000 1.60384 0.00000 0.00000 1.60384 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.47012 *10**21 V / m**2 V20 TOT/SRF= -0.40713 -0.05014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23506 0.00000 0.00000 0.23506 0.00000 0.00000 0.00000 0.23506 0.00000 0.00000 0.23506 0.00000 0.00000 0.00000 -0.47012 0.00000 0.00000 -0.47012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22498 *10**21 V / m**2 V20 TOT/SRF= 1.06086 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61249 0.00000 0.00000 -0.61249 0.00000 0.00000 0.00000 -0.61249 0.00000 0.00000 -0.61249 0.00000 0.00000 0.00000 1.22498 0.00000 0.00000 1.22498 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.13803 *10**21 V / m**2 V20 TOT/SRF= 0.98557 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56902 0.00000 0.00000 -0.56902 0.00000 0.00000 0.00000 -0.56902 0.00000 0.00000 -0.56902 0.00000 0.00000 0.00000 1.13803 0.00000 0.00000 1.13803 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.578 0.000 0.000 447.578 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.115 0.000 0.000 919.115 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689728E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689728E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813750E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813750E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748265E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748265E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125185E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125185E-02 :DEN : DENSITY INTEGRALS = -15949.688741 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39649 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21094 -0.39649 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00380 -0.64520 v5,v5c,v5x 0.35860 1.00380 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183730 -3.3183730 -3.3132669 -3.3132669 -3.3045460 :EIG00006: -3.3033982 -1.6915281 -1.6740883 -0.7679091 -0.6602913 :EIG00011: -0.5032081 -0.5032081 -0.4785120 -0.4681840 -0.4681840 :EIG00016: -0.3798121 -0.2202816 -0.1125210 0.2689988 0.3085982 :EIG00021: 0.3146473 0.3306135 0.3306135 0.3436312 0.3436312 :EIG00026: 0.3573401 0.4010611 0.4065031 0.4065031 0.4521757 :EIG00031: 0.4521757 0.5173158 0.5505489 0.5811098 0.5853037 :EIG00036: 0.5853037 0.6053419 0.7367802 0.7877263 0.8007901 :EIG00041: 0.8007901 0.8124228 0.8752023 0.8801004 0.8892802 :EIG00046: 0.8892802 0.8987938 0.8987938 0.9006110 0.9022609 :EIG00051: 0.9106245 0.9106245 0.9147726 0.9194154 0.9239857 :EIG00056: 0.9239857 0.9550370 0.9734520 1.0000652 1.0323570 :EIG00061: 1.0557309 1.0892318 1.1239687 1.1239687 1.1247749 :EIG00066: 1.1299701 1.1299701 1.2249319 1.2981248 1.2981248 :EIG00071: 1.3101878 1.3895710 1.4508807 1.4508807 1.4802915 :EIG00076: 1.5034447 1.5182961 1.5730620 1.6779785 1.6779785 :EIG00081: 1.7019718 1.7509513 1.7509513 1.9063518 1.9477028 :EIG00086: 1.9477028 1.9626592 1.9910155 1.9910155 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383790 0.448816 2.00000000 :BAN00029: 29 0.401085 0.452702 2.00000000 :BAN00030: 30 0.424947 0.463034 2.00000000 :BAN00031: 31 0.452176 0.478174 2.00000000 :BAN00032: 32 0.464728 0.523235 2.00000000 :BAN00033: 33 0.491735 0.550549 2.00000000 :BAN00034: 34 0.493248 0.585740 1.99842267 :BAN00035: 35 0.521434 0.585740 1.99694573 :BAN00036: 36 0.530671 0.599473 1.77829051 :BAN00037: 37 0.550817 0.708169 0.12087132 :BAN00038: 38 0.552320 0.738368 0.10546977 :BAN00039: 39 0.627941 0.788834 0.00000000 :BAN00040: 40 0.628365 0.800790 0.00000000 :BAN00041: 41 0.791778 0.876831 0.00000000 :BAN00042: 42 0.812423 0.878032 0.00000000 :BAN00043: 43 0.856655 0.884040 0.00000000 Energy to separate low and high energystates: 0.16506 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08391 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65467 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866538 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1078 0.0247 2.0966 4.2800 0.0000 1.2473 1.2978 1.0866 2.4761 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2708 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3173 0.4111 6.0174 0.5065 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.756630 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907370 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6886 0.0984 0.0102 0.5639 1.1247 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4126 1.6708 0.4120 0.0970 0.5003 0.0098 0.5072 :VZZ002: EFG INSIDE SPHERE 2 = -0.388925 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418977 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3954 4.3116 0.3253 0.0162 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.299864 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446551 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3569 0.2883 0.3483 0.3606 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.116170 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.378821962 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1509300461 = 26.109511483 sum_i Sigma_oo(i)*n(i)/2= 81.5156748467 *n/2= 81.5154849181 :EORB -0.641577788834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212299881 Ry :2S 001: 2S -59.139878312 Ry :2PP001: 2P* -50.841824155 Ry :2P 001: 2P -49.924422989 Ry :3S 001: 3S -5.805309203 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.491 0.000 0.000 -398.491 :1S 002: 1S -152.080358126 Ry :2S 002: 2S -11.709559691 Ry :2PP002: 2P* -8.114930050 Ry :2P 002: 2P -8.047614815 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507827982 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.518 0.000 0.000 -791.518 :1S 004: 1S -2844.631977007 Ry :2S 004: 2S -451.616166067 Ry :2PP004: 2P* -425.830468336 Ry :2P 004: 2P -395.465117612 Ry :3S 004: 3S -95.621070501 Ry :3PP004: 3P* -84.755107790 Ry :3P 004: 3P -78.836626568 Ry :3DD004: 3D* -59.814777766 Ry :3D 004: 3D -58.548620410 Ry :4S 004: 4S -18.327214657 Ry :4PP004: 4P* -14.330426172 Ry :4P 004: 4P -13.072689251 Ry :4DD004: 4D* -6.524349696 Ry :4D 004: 4D -6.306247080 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201558 0.000000 14883.117236 14889.318794 :RTO002: 2 12.228861 0.000000 2355.950341 2368.179202 :RTO003: 3 15.205260 0.000000 304.047028 319.252287 :RTO004: 4 321.401179 0.000000 350518.774770 350840.175949 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7210905 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8650120 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064396 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189769 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437473 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7296704 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668149 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058767 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189414 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435318 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016378 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005310 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000274 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001636 :DIS : CHARGE DISTANCE ( 0.0016378 for atom 1 spin 1) 0.0005900 :BIG check (qbig,qrms,qtot) 0.546D-03 0.612D-03 0.590D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73698 DISTAN 0.0002350 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0004392 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 457 :INFO : Reduction 0.9805 Expected 0.0244 Next 0.0125 All 0.9793 :INFO : Bounds 0.516D-01 0.200D+00 0.803D+01 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 4.137 RED 0.981 PRED 0.024 NEXT 0.012 :INFO : DMIXM and Projections 0.516D-01 0.125D-01 :DIRP : |BROYD|= 0.280D-03 |PRATT|= 0.188D-03 ANGLE= 153.6 DEGREES :DIRB : |BROYD|= 0.615D-03 |PRATT|= 0.968D-03 ANGLE= 118.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7296767 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668173 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058639 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189428 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435377 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550012 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.087 0.000 0.000 49.087 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.597 0.000 0.000 127.597 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.087 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.597 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.087000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.597000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE853:853. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51511E+00 :EFG001: EFG = 1.60413 *10**21 V / m**2 V20 TOT/SRF= 1.38922 -0.07408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80207 0.00000 0.00000 -0.80207 0.00000 0.00000 0.00000 -0.80207 0.00000 0.00000 -0.80207 0.00000 0.00000 0.00000 1.60413 0.00000 0.00000 1.60413 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.46990 *10**21 V / m**2 V20 TOT/SRF= -0.40694 -0.05011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23495 0.00000 0.00000 0.23495 0.00000 0.00000 0.00000 0.23495 0.00000 0.00000 0.23495 0.00000 0.00000 0.00000 -0.46990 0.00000 0.00000 -0.46990 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22503 *10**21 V / m**2 V20 TOT/SRF= 1.06091 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61252 0.00000 0.00000 -0.61252 0.00000 0.00000 0.00000 -0.61252 0.00000 0.00000 -0.61252 0.00000 0.00000 0.00000 1.22503 0.00000 0.00000 1.22503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.13961 *10**21 V / m**2 V20 TOT/SRF= 0.98693 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56981 0.00000 0.00000 -0.56981 0.00000 0.00000 0.00000 -0.56981 0.00000 0.00000 -0.56981 0.00000 0.00000 0.00000 1.13961 0.00000 0.00000 1.13961 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.282 0.000 0.000 447.282 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.019 0.000 0.000 919.019 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688826E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688826E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813517E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813517E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748239E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748239E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125142E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125142E-02 :DEN : DENSITY INTEGRALS = -15949.690269 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39647 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21093 -0.39647 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00380 -0.64520 v5,v5c,v5x 0.35860 1.00380 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183535 -3.3183535 -3.3132474 -3.3132474 -3.3045283 :EIG00006: -3.3033806 -1.6915276 -1.6740877 -0.7679120 -0.6602949 :EIG00011: -0.5032083 -0.5032083 -0.4785125 -0.4681840 -0.4681840 :EIG00016: -0.3798126 -0.2202780 -0.1125201 0.2689993 0.3086004 :EIG00021: 0.3146441 0.3306113 0.3306113 0.3436407 0.3436407 :EIG00026: 0.3573433 0.4010786 0.4065100 0.4065100 0.4521734 :EIG00031: 0.4521734 0.5173297 0.5505666 0.5811174 0.5853176 :EIG00036: 0.5853176 0.6053618 0.7367784 0.7877301 0.8007961 :EIG00041: 0.8007961 0.8124242 0.8752132 0.8801029 0.8892832 :EIG00046: 0.8892832 0.8987962 0.8987962 0.9006137 0.9022620 :EIG00051: 0.9106275 0.9106275 0.9147754 0.9194168 0.9239894 :EIG00056: 0.9239894 0.9550352 0.9734568 1.0000638 1.0323599 :EIG00061: 1.0557296 1.0892359 1.1239694 1.1239694 1.1247709 :EIG00066: 1.1299719 1.1299719 1.2249310 1.2981244 1.2981244 :EIG00071: 1.3101893 1.3895721 1.4508807 1.4508807 1.4802983 :EIG00076: 1.5034477 1.5182942 1.5730591 1.6779824 1.6779824 :EIG00081: 1.7019769 1.7509496 1.7509496 1.9063541 1.9477013 :EIG00086: 1.9477013 1.9626610 1.9910185 1.9910185 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383791 0.448825 2.00000000 :BAN00029: 29 0.401102 0.452703 2.00000000 :BAN00030: 30 0.424947 0.463047 2.00000000 :BAN00031: 31 0.452173 0.478190 2.00000000 :BAN00032: 32 0.464741 0.523250 2.00000000 :BAN00033: 33 0.491741 0.550567 2.00000000 :BAN00034: 34 0.493263 0.585753 1.99841366 :BAN00035: 35 0.521450 0.585753 1.99692454 :BAN00036: 36 0.530683 0.599478 1.77832330 :BAN00037: 37 0.550826 0.708174 0.12086701 :BAN00038: 38 0.552330 0.738367 0.10547149 :BAN00039: 39 0.627958 0.788839 0.00000000 :BAN00040: 40 0.628382 0.800796 0.00000000 :BAN00041: 41 0.791784 0.876834 0.00000000 :BAN00042: 42 0.812424 0.878034 0.00000000 :BAN00043: 43 0.856658 0.884043 0.00000000 Energy to separate low and high energystates: 0.16507 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08392 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65469 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866414 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1077 0.0247 2.0966 4.2800 0.0000 1.2473 1.2978 1.0866 2.4760 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2707 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3173 0.4111 6.0173 0.5065 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.756731 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907418 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6887 0.0984 0.0102 0.5639 1.1247 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4308 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4126 1.6709 0.4120 0.0970 0.5003 0.0098 0.5072 :VZZ002: EFG INSIDE SPHERE 2 = -0.389469 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418987 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3954 4.3116 0.3253 0.0162 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.299851 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446555 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3568 0.2883 0.3483 0.3606 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.115654 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.378383870 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1509300461 = 26.109511483 sum_i Sigma_oo(i)*n(i)/2= 81.5156748467 *n/2= 81.5154849181 :EORB -0.641577788834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212285195 Ry :2S 001: 2S -59.139857777 Ry :2PP001: 2P* -50.841804262 Ry :2P 001: 2P -49.924403039 Ry :3S 001: 3S -5.805289977 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.216 0.000 0.000 -398.216 :1S 002: 1S -152.080369408 Ry :2S 002: 2S -11.709567581 Ry :2PP002: 2P* -8.114938208 Ry :2P 002: 2P -8.047622959 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507833191 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.428 0.000 0.000 -791.428 :1S 004: 1S -2844.631961882 Ry :2S 004: 2S -451.616152726 Ry :2PP004: 2P* -425.830454626 Ry :2P 004: 2P -395.465104033 Ry :3S 004: 3S -95.621060313 Ry :3PP004: 3P* -84.755097440 Ry :3P 004: 3P -78.836616390 Ry :3DD004: 3D* -59.814767153 Ry :3D 004: 3D -58.548609856 Ry :4S 004: 4S -18.327208521 Ry :4PP004: 4P* -14.330420190 Ry :4P 004: 4P -13.072683491 Ry :4DD004: 4D* -6.524344382 Ry :4D 004: 4D -6.306241841 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201505 0.000000 14883.117281 14889.318785 :RTO002: 2 12.228922 0.000000 2355.950320 2368.179241 :RTO003: 3 15.205264 0.000000 304.047032 319.252296 :RTO004: 4 321.400974 0.000000 350518.774715 350840.175689 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7212172 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8648876 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064868 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189869 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437511 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7296767 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668173 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058639 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189428 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435377 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017456 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005868 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000336 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001660 :DIS : CHARGE DISTANCE ( 0.0017456 for atom 1 spin 1) 0.0006330 :BIG check (qbig,qrms,qtot) 0.582D-03 0.654D-03 0.633D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73697 DISTAN 0.0002571 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0004703 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 458 :INFO : Reduction 1.0824 Expected 0.0125 Next 0.0118 All 1.0719 :INFO : Bounds 0.481D-01 0.200D+00 0.844D+01 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 4.203 RED 1.082 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.481D-01 0.118D-01 :DIRP : |BROYD|= 0.179D-04 |PRATT|= 0.195D-03 ANGLE= 121.9 DEGREES :DIRB : |BROYD|= 0.308D-04 |PRATT|= 0.968D-03 ANGLE= 95.5 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7296770 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668177 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058634 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189430 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435374 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549988 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.066 0.000 0.000 49.066 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.591 0.000 0.000 127.591 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.066 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.591 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.066000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.591000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE854:854. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51511E+00 :EFG001: EFG = 1.60395 *10**21 V / m**2 V20 TOT/SRF= 1.38906 -0.07408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80197 0.00000 0.00000 -0.80197 0.00000 0.00000 0.00000 -0.80197 0.00000 0.00000 -0.80197 0.00000 0.00000 0.00000 1.60395 0.00000 0.00000 1.60395 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.46991 *10**21 V / m**2 V20 TOT/SRF= -0.40696 -0.05011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23496 0.00000 0.00000 0.23496 0.00000 0.00000 0.00000 0.23496 0.00000 0.00000 0.23496 0.00000 0.00000 0.00000 -0.46991 0.00000 0.00000 -0.46991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22503 *10**21 V / m**2 V20 TOT/SRF= 1.06090 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61251 0.00000 0.00000 -0.61251 0.00000 0.00000 0.00000 -0.61251 0.00000 0.00000 -0.61251 0.00000 0.00000 0.00000 1.22503 0.00000 0.00000 1.22503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.13971 *10**21 V / m**2 V20 TOT/SRF= 0.98701 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56985 0.00000 0.00000 -0.56985 0.00000 0.00000 0.00000 -0.56985 0.00000 0.00000 -0.56985 0.00000 0.00000 0.00000 1.13971 0.00000 0.00000 1.13971 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.287 0.000 0.000 447.287 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.009 0.000 0.000 919.009 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688692E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688692E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813528E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813528E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748239E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748239E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125142E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125142E-02 :DEN : DENSITY INTEGRALS = -15949.690234 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39647 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21093 -0.39647 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00380 -0.64520 v5,v5c,v5x 0.35860 1.00380 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183533 -3.3183533 -3.3132472 -3.3132472 -3.3045279 :EIG00006: -3.3033801 -1.6915277 -1.6740878 -0.7679119 -0.6602946 :EIG00011: -0.5032083 -0.5032083 -0.4785125 -0.4681840 -0.4681840 :EIG00016: -0.3798127 -0.2202782 -0.1125203 0.2689994 0.3086004 :EIG00021: 0.3146443 0.3306114 0.3306114 0.3436407 0.3436407 :EIG00026: 0.3573433 0.4010786 0.4065099 0.4065099 0.4521736 :EIG00031: 0.4521736 0.5173300 0.5505667 0.5811177 0.5853178 :EIG00036: 0.5853178 0.6053619 0.7367784 0.7877302 0.8007961 :EIG00041: 0.8007961 0.8124242 0.8752132 0.8801029 0.8892831 :EIG00046: 0.8892831 0.8987961 0.8987961 0.9006135 0.9022619 :EIG00051: 0.9106273 0.9106273 0.9147753 0.9194167 0.9239893 :EIG00056: 0.9239893 0.9550352 0.9734567 1.0000638 1.0323599 :EIG00061: 1.0557297 1.0892360 1.1239694 1.1239694 1.1247710 :EIG00066: 1.1299718 1.1299718 1.2249309 1.2981244 1.2981244 :EIG00071: 1.3101894 1.3895720 1.4508806 1.4508806 1.4802982 :EIG00076: 1.5034475 1.5182942 1.5730591 1.6779824 1.6779824 :EIG00081: 1.7019767 1.7509497 1.7509497 1.9063541 1.9477013 :EIG00086: 1.9477013 1.9626610 1.9910184 1.9910184 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383791 0.448825 2.00000000 :BAN00029: 29 0.401102 0.452703 2.00000000 :BAN00030: 30 0.424947 0.463048 2.00000000 :BAN00031: 31 0.452174 0.478190 2.00000000 :BAN00032: 32 0.464741 0.523250 2.00000000 :BAN00033: 33 0.491742 0.550567 2.00000000 :BAN00034: 34 0.493263 0.585754 1.99841374 :BAN00035: 35 0.521450 0.585754 1.99692475 :BAN00036: 36 0.530683 0.599479 1.77832176 :BAN00037: 37 0.550827 0.708174 0.12086762 :BAN00038: 38 0.552330 0.738367 0.10547213 :BAN00039: 39 0.627958 0.788839 0.00000000 :BAN00040: 40 0.628382 0.800796 0.00000000 :BAN00041: 41 0.791784 0.876834 0.00000000 :BAN00042: 42 0.812424 0.878034 0.00000000 :BAN00043: 43 0.856658 0.884043 0.00000000 Energy to separate low and high energystates: 0.16507 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08392 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65469 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866413 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1076 0.0247 2.0966 4.2800 0.0000 1.2473 1.2978 1.0866 2.4760 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2707 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3173 0.4111 6.0173 0.5065 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.756797 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907419 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6887 0.0984 0.0102 0.5639 1.1247 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4308 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4126 1.6709 0.4120 0.0970 0.5003 0.0098 0.5072 :VZZ002: EFG INSIDE SPHERE 2 = -0.389474 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418986 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3954 4.3116 0.3253 0.0162 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.299852 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446556 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3568 0.2883 0.3483 0.3606 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.115664 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999997 :SUM : SUM OF EIGENVALUES = -40.378373777 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1509300461 = 26.109511483 sum_i Sigma_oo(i)*n(i)/2= 81.5156748467 *n/2= 81.5154849181 :EORB -0.641577788834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212285435 Ry :2S 001: 2S -59.139857671 Ry :2PP001: 2P* -50.841804200 Ry :2P 001: 2P -49.924402973 Ry :3S 001: 3S -5.805289686 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.219 0.000 0.000 -398.219 :1S 002: 1S -152.080369562 Ry :2S 002: 2S -11.709567823 Ry :2PP002: 2P* -8.114938444 Ry :2P 002: 2P -8.047623195 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507832957 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.419 0.000 0.000 -791.419 :1S 004: 1S -2844.631962650 Ry :2S 004: 2S -451.616153399 Ry :2PP004: 2P* -425.830455321 Ry :2P 004: 2P -395.465104720 Ry :3S 004: 3S -95.621060791 Ry :3PP004: 3P* -84.755097928 Ry :3P 004: 3P -78.836616867 Ry :3DD004: 3D* -59.814767657 Ry :3D 004: 3D -58.548610357 Ry :4S 004: 4S -18.327208787 Ry :4PP004: 4P* -14.330420450 Ry :4P 004: 4P -13.072683740 Ry :4DD004: 4D* -6.524344613 Ry :4D 004: 4D -6.306242069 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201504 0.000000 14883.117283 14889.318787 :RTO002: 2 12.228924 0.000000 2355.950318 2368.179241 :RTO003: 3 15.205264 0.000000 304.047032 319.252296 :RTO004: 4 321.400985 0.000000 350518.774749 350840.175734 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7212206 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8648870 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064881 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189865 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437517 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7296770 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668177 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058634 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189430 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435374 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017470 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005886 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000332 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001665 :DIS : CHARGE DISTANCE ( 0.0017470 for atom 1 spin 1) 0.0006338 :BIG check (qbig,qrms,qtot) 0.582D-03 0.655D-03 0.634D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73696 DISTAN 0.0002576 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0004706 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 459 :INFO : Reduction 1.0014 Expected 0.0118 Next 0.0124 All 1.0007 :INFO : Bounds 0.481D-01 0.200D+00 0.806D+01 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 4.272 RED 1.001 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.481D-01 0.124D-01 :DIRP : |BROYD|= 0.986D-04 |PRATT|= 0.199D-03 ANGLE= 26.7 DEGREES :DIRB : |BROYD|= 0.185D-03 |PRATT|= 0.969D-03 ANGLE= 54.1 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7296801 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668137 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058663 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189417 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435383 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549985 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.068 0.000 0.000 49.068 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.590 0.000 0.000 127.590 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.068 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.590 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.068000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.590000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE855:855. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51511E+00 :EFG001: EFG = 1.60455 *10**21 V / m**2 V20 TOT/SRF= 1.38958 -0.07408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80228 0.00000 0.00000 -0.80228 0.00000 0.00000 0.00000 -0.80228 0.00000 0.00000 -0.80228 0.00000 0.00000 0.00000 1.60455 0.00000 0.00000 1.60455 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.47008 *10**21 V / m**2 V20 TOT/SRF= -0.40710 -0.05012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23504 0.00000 0.00000 0.23504 0.00000 0.00000 0.00000 0.23504 0.00000 0.00000 0.23504 0.00000 0.00000 0.00000 -0.47008 0.00000 0.00000 -0.47008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66620E+00 :EFG003: EFG = 1.22499 *10**21 V / m**2 V20 TOT/SRF= 1.06088 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61250 0.00000 0.00000 -0.61250 0.00000 0.00000 0.00000 -0.61250 0.00000 0.00000 -0.61250 0.00000 0.00000 0.00000 1.22499 0.00000 0.00000 1.22499 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10418E+00 :EFG004: EFG = 1.13938 *10**21 V / m**2 V20 TOT/SRF= 0.98673 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56969 0.00000 0.00000 -0.56969 0.00000 0.00000 0.00000 -0.56969 0.00000 0.00000 -0.56969 0.00000 0.00000 0.00000 1.13938 0.00000 0.00000 1.13938 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.346 0.000 0.000 447.346 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.017 0.000 0.000 919.017 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689103E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4689103E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813495E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813495E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748242E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748242E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125142E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125142E-02 :DEN : DENSITY INTEGRALS = -15949.690062 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22507 -0.39647 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61761 0.22507 -0.84268 v5,v5c,v5x -1.21094 -0.39647 -0.81446 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00380 -0.64520 v5,v5c,v5x 0.35860 1.00380 -0.64520 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3183611 -3.3183611 -3.3132550 -3.3132550 -3.3045368 :EIG00006: -3.3033890 -1.6915262 -1.6740863 -0.7679109 -0.6602939 :EIG00011: -0.5032071 -0.5032071 -0.4785110 -0.4681828 -0.4681828 :EIG00016: -0.3798116 -0.2202790 -0.1125209 0.2689990 0.3085987 :EIG00021: 0.3146451 0.3306121 0.3306121 0.3436367 0.3436367 :EIG00026: 0.3573421 0.4010725 0.4065073 0.4065073 0.4521740 :EIG00031: 0.4521740 0.5173236 0.5505601 0.5811134 0.5853120 :EIG00036: 0.5853120 0.6053546 0.7367788 0.7877290 0.8007930 :EIG00041: 0.8007930 0.8124248 0.8752096 0.8801045 0.8892845 :EIG00046: 0.8892845 0.8987977 0.8987977 0.9006151 0.9022634 :EIG00051: 0.9106290 0.9106290 0.9147752 0.9194185 0.9239907 :EIG00056: 0.9239907 0.9550363 0.9734571 1.0000649 1.0323602 :EIG00061: 1.0557308 1.0892348 1.1239695 1.1239695 1.1247719 :EIG00066: 1.1299721 1.1299721 1.2249312 1.2981246 1.2981246 :EIG00071: 1.3101890 1.3895721 1.4508809 1.4508809 1.4802960 :EIG00076: 1.5034467 1.5182944 1.5730603 1.6779813 1.6779813 :EIG00081: 1.7019758 1.7509501 1.7509501 1.9063535 1.9477015 :EIG00086: 1.9477015 1.9626609 1.9910179 1.9910179 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383791 0.448822 2.00000000 :BAN00029: 29 0.401096 0.452702 2.00000000 :BAN00030: 30 0.424947 0.463042 2.00000000 :BAN00031: 31 0.452174 0.478184 2.00000000 :BAN00032: 32 0.464735 0.523243 2.00000000 :BAN00033: 33 0.491738 0.550560 2.00000000 :BAN00034: 34 0.493257 0.585748 1.99841620 :BAN00035: 35 0.521444 0.585748 1.99693050 :BAN00036: 36 0.530678 0.599475 1.77832003 :BAN00037: 37 0.550823 0.708171 0.12086539 :BAN00038: 38 0.552326 0.738367 0.10546788 :BAN00039: 39 0.627951 0.788837 0.00000000 :BAN00040: 40 0.628375 0.800793 0.00000000 :BAN00041: 41 0.791781 0.876835 0.00000000 :BAN00042: 42 0.812425 0.878035 0.00000000 :BAN00043: 43 0.856658 0.884044 0.00000000 Energy to separate low and high energystates: 0.16507 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08391 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65468 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866463 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1077 0.0247 2.0966 4.2800 0.0000 1.2473 1.2978 1.0866 2.4761 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2707 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3173 0.4111 6.0173 0.5065 0.0196 0.4425 :VZZ001: EFG INSIDE SPHERE 1 = 1.756220 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907403 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6886 0.0984 0.0102 0.5639 1.1247 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4308 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4126 1.6709 0.4120 0.0970 0.5003 0.0098 0.5072 :VZZ002: EFG INSIDE SPHERE 2 = -0.389319 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418986 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3954 4.3116 0.3253 0.0162 0.3697 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.299860 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446549 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3568 0.2883 0.3483 0.3606 0.3463 0.1566 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.115737 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.378548229 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1509300461 = 26.109511483 sum_i Sigma_oo(i)*n(i)/2= 81.5156748467 *n/2= 81.5154849181 :EORB -0.641577788834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212291719 Ry :2S 001: 2S -59.139866464 Ry :2PP001: 2P* -50.841812708 Ry :2P 001: 2P -49.924411505 Ry :3S 001: 3S -5.805298083 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.281 0.000 0.000 -398.281 :1S 002: 1S -152.080368753 Ry :2S 002: 2S -11.709566933 Ry :2PP002: 2P* -8.114937560 Ry :2P 002: 2P -8.047622312 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507832536 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.427 0.000 0.000 -791.427 :1S 004: 1S -2844.631960939 Ry :2S 004: 2S -451.616151602 Ry :2PP004: 2P* -425.830453540 Ry :2P 004: 2P -395.465102933 Ry :3S 004: 3S -95.621058908 Ry :3PP004: 3P* -84.755096049 Ry :3P 004: 3P -78.836614986 Ry :3DD004: 3D* -59.814765782 Ry :3D 004: 3D -58.548608481 Ry :4S 004: 4S -18.327206975 Ry :4PP004: 4P* -14.330418646 Ry :4P 004: 4P -13.072681948 Ry :4DD004: 4D* -6.524342846 Ry :4D 004: 4D -6.306240306 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201520 0.000000 14883.117264 14889.318784 :RTO002: 2 12.228911 0.000000 2355.950319 2368.179229 :RTO003: 3 15.205266 0.000000 304.047032 319.252298 :RTO004: 4 321.400925 0.000000 350518.774681 350840.175606 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7211628 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8649369 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9064719 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189856 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437451 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7296801 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668137 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9058663 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189417 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435383 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016977 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005705 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000335 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001612 :DIS : CHARGE DISTANCE ( 0.0016977 for atom 1 spin 1) 0.0006157 :BIG check (qbig,qrms,qtot) 0.566D-03 0.636D-03 0.616D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73698 DISTAN 0.0002509 :CHARG: CLM CHARGE TOTAL 6.14371 DISTAN 0.0004576 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 460 :INFO : Reduction 0.9730 Expected 0.0124 Next 0.0467 All 0.9724 :INFO : Bounds 0.494D-01 0.200D+00 0.214D+01 0.494D-01 :DIRM : MEMORY 8/8 RESCALE 4.537 RED 0.973 PRED 0.012 NEXT 0.047 :INFO : DMIXM and Projections 0.494D-01 0.467D-01 :DIRP : |BROYD|= 0.363D-02 |PRATT|= 0.211D-03 ANGLE= 23.7 DEGREES :DIRB : |BROYD|= 0.750D-02 |PRATT|= 0.971D-03 ANGLE= 55.6 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297988 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666891 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059501 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189063 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435551 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549998 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.065 0.000 0.000 49.065 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.590 0.000 0.000 127.590 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.065 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.590 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.065000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.590000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE856:856. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51500E+00 :EFG001: EFG = 1.61898 *10**21 V / m**2 V20 TOT/SRF= 1.40208 -0.07412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80949 0.00000 0.00000 -0.80949 0.00000 0.00000 0.00000 -0.80949 0.00000 0.00000 -0.80949 0.00000 0.00000 0.00000 1.61898 0.00000 0.00000 1.61898 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.47635 *10**21 V / m**2 V20 TOT/SRF= -0.41253 -0.05048 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23817 0.00000 0.00000 0.23817 0.00000 0.00000 0.00000 0.23817 0.00000 0.00000 0.23817 0.00000 0.00000 0.00000 -0.47635 0.00000 0.00000 -0.47635 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66625E+00 :EFG003: EFG = 1.22318 *10**21 V / m**2 V20 TOT/SRF= 1.05930 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61159 0.00000 0.00000 -0.61159 0.00000 0.00000 0.00000 -0.61159 0.00000 0.00000 -0.61159 0.00000 0.00000 0.00000 1.22318 0.00000 0.00000 1.22318 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.12888 *10**21 V / m**2 V20 TOT/SRF= 0.97764 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56444 0.00000 0.00000 -0.56444 0.00000 0.00000 0.00000 -0.56444 0.00000 0.00000 -0.56444 0.00000 0.00000 0.00000 1.12888 0.00000 0.00000 1.12888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.960 0.000 0.000 449.960 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.206 0.000 0.000 919.206 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4699377E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4699377E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813336E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813336E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748335E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748335E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125185E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125185E-02 :DEN : DENSITY INTEGRALS = -15949.682642 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22512 -0.39667 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22512 -0.84268 v5,v5c,v5x -1.21111 -0.39667 -0.81444 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00378 -0.64519 v5,v5c,v5x 0.35859 1.00378 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186316 -3.3186316 -3.3135262 -3.3135262 -3.3048439 :EIG00006: -3.3036964 -1.6914771 -1.6740372 -0.7678667 -0.6602553 :EIG00011: -0.5031627 -0.5031627 -0.4784588 -0.4681389 -0.4681389 :EIG00016: -0.3797742 -0.2203205 -0.1125507 0.2689885 0.3085399 :EIG00021: 0.3146848 0.3306428 0.3306428 0.3434927 0.3434927 :EIG00026: 0.3573026 0.4008540 0.4064078 0.4064078 0.4521992 :EIG00031: 0.4521992 0.5171029 0.5503289 0.5809698 0.5851070 :EIG00036: 0.5851070 0.6050948 0.7367932 0.7876885 0.8006803 :EIG00041: 0.8006803 0.8124434 0.8750801 0.8801566 0.8893310 :EIG00046: 0.8893310 0.8988482 0.8988482 0.9006640 0.9023116 :EIG00051: 0.9106802 0.9106802 0.9147658 0.9194752 0.9240337 :EIG00056: 0.9240337 0.9550785 0.9734657 1.0001026 1.0323683 :EIG00061: 1.0557746 1.0891945 1.1239702 1.1239702 1.1248089 :EIG00066: 1.1299791 1.1299791 1.2249396 1.2981309 1.2981309 :EIG00071: 1.3101783 1.3895739 1.4508864 1.4508864 1.4802087 :EIG00076: 1.5034095 1.5183009 1.5731015 1.6779411 1.6779411 :EIG00081: 1.7019352 1.7509667 1.7509667 1.9063310 1.9477089 :EIG00086: 1.9477089 1.9626529 1.9909958 1.9909958 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383773 0.448712 2.00000000 :BAN00029: 29 0.400878 0.452697 2.00000000 :BAN00030: 30 0.424939 0.462844 2.00000000 :BAN00031: 31 0.452199 0.477961 2.00000000 :BAN00032: 32 0.464538 0.523016 2.00000000 :BAN00033: 33 0.491620 0.550329 2.00000000 :BAN00034: 34 0.493038 0.585548 1.99850940 :BAN00035: 35 0.521217 0.585548 1.99714825 :BAN00036: 36 0.530485 0.599360 1.77820085 :BAN00037: 37 0.550692 0.708079 0.12080635 :BAN00038: 38 0.552176 0.738365 0.10533515 :BAN00039: 39 0.627709 0.788755 0.00000000 :BAN00040: 40 0.628134 0.800680 0.00000000 :BAN00041: 41 0.791678 0.876883 0.00000000 :BAN00042: 42 0.812443 0.878076 0.00000000 :BAN00043: 43 0.856670 0.884072 0.00000000 Energy to separate low and high energystates: 0.16497 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08377 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65451 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868240 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3766 6.1095 0.0247 2.0966 4.2800 0.0000 1.2476 1.2979 1.0868 2.4772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4008 0.3173 0.4110 6.0190 0.5064 0.0196 0.4424 :VZZ001: EFG INSIDE SPHERE 1 = 1.736566 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906871 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6882 0.0983 0.0102 0.5637 1.1244 0.0000 0.0166 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1472 0.0178 -0.3345 0.0014 -1.4303 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4125 1.6704 0.4119 0.0969 0.5001 0.0098 0.5070 :VZZ002: EFG INSIDE SPHERE 2 = -0.383748 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418929 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3953 4.3115 0.3253 0.0161 0.3696 0.0041 0.3573 :VZZ003: EFG INSIDE SPHERE 3 = 1.300216 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446338 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3567 0.2882 0.3483 0.3605 0.3463 0.1565 0.3752 :VZZ004: EFG INSIDE SPHERE 4 = 1.118875 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.384459421 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1509300461 = 26.109511483 sum_i Sigma_oo(i)*n(i)/2= 81.5156748467 *n/2= 81.5154849181 :EORB -0.641577788834 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212515294 Ry :2S 001: 2S -59.140170819 Ry :2PP001: 2P* -50.842107927 Ry :2P 001: 2P -49.924707524 Ry :3S 001: 3S -5.805589120 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.917 0.000 0.000 -400.917 :1S 002: 1S -152.080349432 Ry :2S 002: 2S -11.709546927 Ry :2PP002: 2P* -8.114917701 Ry :2P 002: 2P -8.047602456 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507800748 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.607 0.000 0.000 -791.607 :1S 004: 1S -2844.631921548 Ry :2S 004: 2S -451.616108139 Ry :2PP004: 2P* -425.830410875 Ry :2P 004: 2P -395.465059985 Ry :3S 004: 3S -95.621010126 Ry :3PP004: 3P* -84.755047525 Ry :3P 004: 3P -78.836566231 Ry :3DD004: 3D* -59.814717623 Ry :3D 004: 3D -58.548560235 Ry :4S 004: 4S -18.327155505 Ry :4PP004: 4P* -14.330367224 Ry :4P 004: 4P -13.072630528 Ry :4DD004: 4D* -6.524291516 Ry :4D 004: 4D -6.306188981 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.202098 0.000000 14883.116788 14889.318886 :RTO002: 2 12.228529 0.000000 2355.950288 2368.178816 :RTO003: 3 15.205308 0.000000 304.047024 319.252332 :RTO004: 4 321.399405 0.000000 350518.773534 350840.172939 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7192067 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667142 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059400 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189293 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435343 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297988 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666891 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059501 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189063 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435551 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000505 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000098 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000205 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000275 :DIS : CHARGE DISTANCE ( 0.0000505 for atom 1 spin 1) 0.0000271 :BIG check (qbig,qrms,qtot) 0.168D-04 0.219D-04 0.271D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73763 DISTAN 0.0000347 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0000166 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 461 :INFO : Reduction 0.1013 Expected 0.0467 Next 0.9630 All 0.0444 :INFO : Bounds 0.989D-01 0.200D+00 0.104D+00 0.989D-01 :DIRM : MEMORY 8/8 RESCALE 3.962 RED 0.101 PRED 0.047 NEXT 0.963 :INFO : DMIXM and Projections 0.989D-01 0.963D+00 :DIRP : |BROYD|= 0.537D-04 |PRATT|= 0.511D-04 ANGLE= 32.7 DEGREES :DIRB : |BROYD|= 0.110D-03 |PRATT|= 0.858D-04 ANGLE= 39.2 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297961 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666910 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059490 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189089 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435530 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.550352 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.043 0.000 0.000 49.043 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.599 0.000 0.000 127.599 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.043 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.599 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.043000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.599000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE857:857. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51500E+00 :EFG001: EFG = 1.61835 *10**21 V / m**2 V20 TOT/SRF= 1.40153 -0.07413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80918 0.00000 0.00000 -0.80918 0.00000 0.00000 0.00000 -0.80918 0.00000 0.00000 -0.80918 0.00000 0.00000 0.00000 1.61835 0.00000 0.00000 1.61835 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.47612 *10**21 V / m**2 V20 TOT/SRF= -0.41233 -0.05047 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23806 0.00000 0.00000 0.23806 0.00000 0.00000 0.00000 0.23806 0.00000 0.00000 0.23806 0.00000 0.00000 0.00000 -0.47612 0.00000 0.00000 -0.47612 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66625E+00 :EFG003: EFG = 1.22319 *10**21 V / m**2 V20 TOT/SRF= 1.05932 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61160 0.00000 0.00000 -0.61160 0.00000 0.00000 0.00000 -0.61160 0.00000 0.00000 -0.61160 0.00000 0.00000 0.00000 1.22319 0.00000 0.00000 1.22319 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.12851 *10**21 V / m**2 V20 TOT/SRF= 0.97731 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56425 0.00000 0.00000 -0.56425 0.00000 0.00000 0.00000 -0.56425 0.00000 0.00000 -0.56425 0.00000 0.00000 0.00000 1.12851 0.00000 0.00000 1.12851 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.940 0.000 0.000 449.940 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.050 0.000 0.000 919.050 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4699461E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4699461E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813359E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813359E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748324E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748324E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125198E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125198E-02 :DEN : DENSITY INTEGRALS = -15949.682450 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22512 -0.39667 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22512 -0.84268 v5,v5c,v5x -1.21111 -0.39667 -0.81444 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64519 v5,v5c,v5x 0.35859 1.00379 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186308 -3.3186308 -3.3135254 -3.3135254 -3.3048418 :EIG00006: -3.3036942 -1.6914780 -1.6740382 -0.7678650 -0.6602522 :EIG00011: -0.5031629 -0.5031629 -0.4784601 -0.4681393 -0.4681393 :EIG00016: -0.3797743 -0.2203212 -0.1125515 0.2689891 0.3085394 :EIG00021: 0.3146873 0.3306446 0.3306446 0.3434933 0.3434933 :EIG00026: 0.3573033 0.4008545 0.4064082 0.4064082 0.4522017 :EIG00031: 0.4522017 0.5171044 0.5503294 0.5809704 0.5851079 :EIG00036: 0.5851079 0.6050956 0.7367926 0.7876883 0.8006805 :EIG00041: 0.8006805 0.8124425 0.8750799 0.8801553 0.8893297 :EIG00046: 0.8893297 0.8988461 0.8988461 0.9006621 0.9023097 :EIG00051: 0.9106781 0.9106781 0.9147650 0.9194733 0.9240323 :EIG00056: 0.9240323 0.9550783 0.9734645 1.0001022 1.0323677 :EIG00061: 1.0557745 1.0891949 1.1239697 1.1239697 1.1248087 :EIG00066: 1.1299788 1.1299788 1.2249395 1.2981307 1.2981307 :EIG00071: 1.3101791 1.3895732 1.4508856 1.4508856 1.4802085 :EIG00076: 1.5034092 1.5183000 1.5731007 1.6779408 1.6779408 :EIG00081: 1.7019346 1.7509670 1.7509670 1.9063309 1.9477088 :EIG00086: 1.9477088 1.9626529 1.9909953 1.9909953 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383775 0.448713 2.00000000 :BAN00029: 29 0.400878 0.452699 2.00000000 :BAN00030: 30 0.424941 0.462845 2.00000000 :BAN00031: 31 0.452202 0.477962 2.00000000 :BAN00032: 32 0.464538 0.523018 2.00000000 :BAN00033: 33 0.491621 0.550329 2.00000000 :BAN00034: 34 0.493039 0.585549 1.99850882 :BAN00035: 35 0.521218 0.585549 1.99714689 :BAN00036: 36 0.530486 0.599360 1.77819954 :BAN00037: 37 0.550692 0.708079 0.12080762 :BAN00038: 38 0.552176 0.738364 0.10533713 :BAN00039: 39 0.627710 0.788755 0.00000000 :BAN00040: 40 0.628134 0.800681 0.00000000 :BAN00041: 41 0.791678 0.876882 0.00000000 :BAN00042: 42 0.812443 0.878075 0.00000000 :BAN00043: 43 0.856669 0.884070 0.00000000 Energy to separate low and high energystates: 0.16497 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08377 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65437 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868867 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3766 6.1103 0.0246 2.0965 4.2800 0.0000 1.2487 1.2984 1.0856 2.4775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4008 0.3173 0.4108 6.0199 0.5061 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.691961 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906234 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6875 0.0984 0.0102 0.5635 1.1241 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1472 0.0178 -0.3345 0.0014 -1.4304 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4130 1.6697 0.4121 0.0970 0.4999 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.377782 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418869 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3699 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303604 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446223 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2882 0.3482 0.3604 0.3464 0.1565 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.113656 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.388083581 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1835133971 = 26.1131600943 sum_i Sigma_oo(i)*n(i)/2= 81.5384539612 *n/2= 81.5201539575 :EORB -0.63747446035 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212521563 Ry :2S 001: 2S -59.140172217 Ry :2PP001: 2P* -50.842109952 Ry :2P 001: 2P -49.924709493 Ry :3S 001: 3S -5.805587795 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.898 0.000 0.000 -400.898 :1S 002: 1S -152.080351202 Ry :2S 002: 2S -11.709548528 Ry :2PP002: 2P* -8.114919317 Ry :2P 002: 2P -8.047604071 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507796487 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.468 0.000 0.000 -791.468 :1S 004: 1S -2844.631921692 Ry :2S 004: 2S -451.616109038 Ry :2PP004: 2P* -425.830411606 Ry :2P 004: 2P -395.465060774 Ry :3S 004: 3S -95.621012317 Ry :3PP004: 3P* -84.755049657 Ry :3P 004: 3P -78.836568414 Ry :3DD004: 3D* -59.814719652 Ry :3D 004: 3D -58.548562285 Ry :4S 004: 4S -18.327158012 Ry :4PP004: 4P* -14.330369694 Ry :4P 004: 4P -13.072632965 Ry :4DD004: 4D* -6.524293843 Ry :4D 004: 4D -6.306191294 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198006 0.000000 14883.116966 14889.314972 :RTO002: 2 12.226954 0.000000 2355.950287 2368.177241 :RTO003: 3 15.205246 0.000000 304.047024 319.252270 :RTO004: 4 321.397566 0.000000 350518.773714 350840.171280 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195776 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8673413 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9053037 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188687 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434186 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297961 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666910 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059490 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189089 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435530 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007836 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005802 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000315 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000995 :DIS : CHARGE DISTANCE ( 0.0007836 for atom 1 spin 1) 0.0003737 :BIG check (qbig,qrms,qtot) 0.261D-03 0.347D-03 0.374D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73760 DISTAN 0.0002350 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002107 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 462 :INFO : Reduction 10.1609 Expected 0.9630 Next 0.0867 All 11.0500 :INFO : Bounds 0.494D-01 0.200D+00 0.115D+01 0.494D-01 :DIRM : MEMORY 8/8 RESCALE 3.798 RED 10.161 PRED 0.963 NEXT 0.087 :INFO : DMIXM and Projections 0.494D-01 0.867D-01 :DIRP : |BROYD|= 0.268D-04 |PRATT|= 0.166D-03 ANGLE= 103.0 DEGREES :DIRB : |BROYD|= 0.438D-04 |PRATT|= 0.467D-03 ANGLE= 102.7 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297961 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666907 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059495 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189079 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435538 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549921 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.042 0.000 0.000 49.042 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.582 0.000 0.000 127.582 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.042 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.582 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.042000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.582000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE858:858. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51500E+00 :EFG001: EFG = 1.61854 *10**21 V / m**2 V20 TOT/SRF= 1.40170 -0.07413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80927 0.00000 0.00000 -0.80927 0.00000 0.00000 0.00000 -0.80927 0.00000 0.00000 -0.80927 0.00000 0.00000 0.00000 1.61854 0.00000 0.00000 1.61854 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.47619 *10**21 V / m**2 V20 TOT/SRF= -0.41239 -0.05047 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23810 0.00000 0.00000 0.23810 0.00000 0.00000 0.00000 0.23810 0.00000 0.00000 0.23810 0.00000 0.00000 0.00000 -0.47619 0.00000 0.00000 -0.47619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66625E+00 :EFG003: EFG = 1.22320 *10**21 V / m**2 V20 TOT/SRF= 1.05932 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61160 0.00000 0.00000 -0.61160 0.00000 0.00000 0.00000 -0.61160 0.00000 0.00000 -0.61160 0.00000 0.00000 0.00000 1.22320 0.00000 0.00000 1.22320 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.12875 *10**21 V / m**2 V20 TOT/SRF= 0.97753 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56437 0.00000 0.00000 -0.56437 0.00000 0.00000 0.00000 -0.56437 0.00000 0.00000 -0.56437 0.00000 0.00000 0.00000 1.12875 0.00000 0.00000 1.12875 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.940 0.000 0.000 449.940 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 919.123 0.000 0.000 919.123 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4699361E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4699361E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813354E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813354E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748329E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748329E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125192E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125192E-02 :DEN : DENSITY INTEGRALS = -15949.682566 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22512 -0.39667 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22512 -0.84268 v5,v5c,v5x -1.21111 -0.39667 -0.81444 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00378 -0.64519 v5,v5c,v5x 0.35859 1.00378 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186299 -3.3186299 -3.3135245 -3.3135245 -3.3048413 :EIG00006: -3.3036938 -1.6914778 -1.6740380 -0.7678660 -0.6602537 :EIG00011: -0.5031630 -0.5031630 -0.4784598 -0.4681393 -0.4681393 :EIG00016: -0.3797744 -0.2203207 -0.1125509 0.2689889 0.3085399 :EIG00021: 0.3146860 0.3306436 0.3306436 0.3434937 0.3434937 :EIG00026: 0.3573032 0.4008552 0.4064085 0.4064085 0.4522005 :EIG00031: 0.4522005 0.5171047 0.5503302 0.5809708 0.5851084 :EIG00036: 0.5851084 0.6050964 0.7367929 0.7876886 0.8006810 :EIG00041: 0.8006810 0.8124428 0.8750805 0.8801556 0.8893300 :EIG00046: 0.8893300 0.8988468 0.8988468 0.9006627 0.9023104 :EIG00051: 0.9106788 0.9106788 0.9147654 0.9194739 0.9240327 :EIG00056: 0.9240327 0.9550782 0.9734649 1.0001022 1.0323679 :EIG00061: 1.0557744 1.0891949 1.1239699 1.1239699 1.1248087 :EIG00066: 1.1299789 1.1299789 1.2249395 1.2981308 1.2981308 :EIG00071: 1.3101788 1.3895735 1.4508860 1.4508860 1.4802090 :EIG00076: 1.5034095 1.5183004 1.5731009 1.6779411 1.6779411 :EIG00081: 1.7019350 1.7509669 1.7509669 1.9063310 1.9477089 :EIG00086: 1.9477089 1.9626529 1.9909956 1.9909956 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383774 0.448713 2.00000000 :BAN00029: 29 0.400879 0.452698 2.00000000 :BAN00030: 30 0.424940 0.462846 2.00000000 :BAN00031: 31 0.452200 0.477963 2.00000000 :BAN00032: 32 0.464539 0.523018 2.00000000 :BAN00033: 33 0.491621 0.550330 2.00000000 :BAN00034: 34 0.493040 0.585549 1.99850875 :BAN00035: 35 0.521218 0.585549 1.99714674 :BAN00036: 36 0.530487 0.599361 1.77820004 :BAN00037: 37 0.550692 0.708079 0.12080749 :BAN00038: 38 0.552177 0.738365 0.10533698 :BAN00039: 39 0.627711 0.788756 0.00000000 :BAN00040: 40 0.628135 0.800681 0.00000000 :BAN00041: 41 0.791678 0.876882 0.00000000 :BAN00042: 42 0.812443 0.878075 0.00000000 :BAN00043: 43 0.856669 0.884071 0.00000000 Energy to separate low and high energystates: 0.16497 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08377 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65437 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868866 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3766 6.1103 0.0246 2.0965 4.2800 0.0000 1.2487 1.2984 1.0856 2.4775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4008 0.3173 0.4108 6.0199 0.5061 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.691876 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906234 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6875 0.0984 0.0102 0.5635 1.1241 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1472 0.0178 -0.3345 0.0014 -1.4304 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4130 1.6697 0.4121 0.0970 0.4999 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.377762 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418873 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3699 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303591 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446221 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2882 0.3482 0.3604 0.3464 0.1565 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.113718 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.388078964 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1835133971 = 26.1131600943 sum_i Sigma_oo(i)*n(i)/2= 81.5384539612 *n/2= 81.5201539575 :EORB -0.63747446035 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212517429 Ry :2S 001: 2S -59.140170036 Ry :2PP001: 2P* -50.842107514 Ry :2P 001: 2P -49.924707077 Ry :3S 001: 3S -5.805587012 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.896 0.000 0.000 -400.896 :1S 002: 1S -152.080349995 Ry :2S 002: 2S -11.709547563 Ry :2PP002: 2P* -8.114918331 Ry :2P 002: 2P -8.047603085 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507798493 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.533 0.000 0.000 -791.533 :1S 004: 1S -2844.631922225 Ry :2S 004: 2S -451.616109169 Ry :2PP004: 2P* -425.830411826 Ry :2P 004: 2P -395.465060964 Ry :3S 004: 3S -95.621011746 Ry :3PP004: 3P* -84.755049119 Ry :3P 004: 3P -78.836567847 Ry :3DD004: 3D* -59.814719171 Ry :3D 004: 3D -58.548561792 Ry :4S 004: 4S -18.327157197 Ry :4PP004: 4P* -14.330368893 Ry :4P 004: 4P -13.072632175 Ry :4DD004: 4D* -6.524293097 Ry :4D 004: 4D -6.306190554 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198007 0.000000 14883.116880 14889.314887 :RTO002: 2 12.226951 0.000000 2355.950288 2368.177239 :RTO003: 3 15.205251 0.000000 304.047024 319.252274 :RTO004: 4 321.397516 0.000000 350518.773626 350840.171142 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195771 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8673397 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9053032 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188725 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434170 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297961 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666907 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059495 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189079 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435538 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007849 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005810 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000278 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001009 :DIS : CHARGE DISTANCE ( 0.0007849 for atom 1 spin 1) 0.0003737 :BIG check (qbig,qrms,qtot) 0.262D-03 0.347D-03 0.374D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73761 DISTAN 0.0002356 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002111 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 463 :INFO : Reduction 1.0022 Expected 0.0867 Next 0.0475 All 1.0019 :INFO : Bounds 0.493D-01 0.200D+00 0.211D+01 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 3.649 RED 1.002 PRED 0.087 NEXT 0.047 :INFO : DMIXM and Projections 0.493D-01 0.475D-01 :DIRP : |BROYD|= 0.246D-03 |PRATT|= 0.159D-03 ANGLE= 72.2 DEGREES :DIRB : |BROYD|= 0.423D-03 |PRATT|= 0.465D-03 ANGLE= 78.7 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7297977 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666943 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059431 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189165 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435472 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549921 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.044 0.000 0.000 49.044 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.590 0.000 0.000 127.590 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.044 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.590 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.044000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.590000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE859:859. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51500E+00 :EFG001: EFG = 1.61670 *10**21 V / m**2 V20 TOT/SRF= 1.40010 -0.07414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80835 0.00000 0.00000 -0.80835 0.00000 0.00000 0.00000 -0.80835 0.00000 0.00000 -0.80835 0.00000 0.00000 0.00000 1.61670 0.00000 0.00000 1.61670 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.47546 *10**21 V / m**2 V20 TOT/SRF= -0.41176 -0.05044 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23773 0.00000 0.00000 0.23773 0.00000 0.00000 0.00000 0.23773 0.00000 0.00000 0.23773 0.00000 0.00000 0.00000 -0.47546 0.00000 0.00000 -0.47546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66626E+00 :EFG003: EFG = 1.22320 *10**21 V / m**2 V20 TOT/SRF= 1.05932 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61160 0.00000 0.00000 -0.61160 0.00000 0.00000 0.00000 -0.61160 0.00000 0.00000 -0.61160 0.00000 0.00000 0.00000 1.22320 0.00000 0.00000 1.22320 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.12648 *10**21 V / m**2 V20 TOT/SRF= 0.97556 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56324 0.00000 0.00000 -0.56324 0.00000 0.00000 0.00000 -0.56324 0.00000 0.00000 -0.56324 0.00000 0.00000 0.00000 1.12648 0.00000 0.00000 1.12648 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.903 0.000 0.000 449.903 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.463 0.000 0.000 918.463 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4700218E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4700218E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813372E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813372E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748272E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748272E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125242E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125242E-02 :DEN : DENSITY INTEGRALS = -15949.681656 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22513 -0.39668 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61755 0.22513 -0.84268 v5,v5c,v5x -1.21112 -0.39668 -0.81443 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64519 v5,v5c,v5x 0.35859 1.00379 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186346 -3.3186346 -3.3135292 -3.3135292 -3.3048421 :EIG00006: -3.3036946 -1.6914797 -1.6740404 -0.7678592 -0.6602418 :EIG00011: -0.5031623 -0.5031623 -0.4784634 -0.4681393 -0.4681393 :EIG00016: -0.3797740 -0.2203243 -0.1125554 0.2689907 0.3085355 :EIG00021: 0.3146958 0.3306507 0.3306507 0.3434923 0.3434923 :EIG00026: 0.3573048 0.4008518 0.4064072 0.4064072 0.4522100 :EIG00031: 0.4522100 0.5171043 0.5503260 0.5809684 0.5851065 :EIG00036: 0.5851065 0.6050923 0.7367898 0.7876867 0.8006781 :EIG00041: 0.8006781 0.8124401 0.8750765 0.8801524 0.8893266 :EIG00046: 0.8893266 0.8988404 0.8988404 0.9006570 0.9023042 :EIG00051: 0.9106721 0.9106721 0.9147623 0.9194682 0.9240291 :EIG00056: 0.9240291 0.9550786 0.9734610 1.0001013 1.0323660 :EIG00061: 1.0557753 1.0891958 1.1239679 1.1239679 1.1248077 :EIG00066: 1.1299782 1.1299782 1.2249387 1.2981294 1.2981294 :EIG00071: 1.3101817 1.3895712 1.4508829 1.4508829 1.4802062 :EIG00076: 1.5034077 1.5182966 1.5730980 1.6779389 1.6779389 :EIG00081: 1.7019324 1.7509674 1.7509674 1.9063304 1.9477079 :EIG00086: 1.9477079 1.9626531 1.9909931 1.9909931 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383780 0.448712 2.00000000 :BAN00029: 29 0.400876 0.452704 2.00000000 :BAN00030: 30 0.424946 0.462845 2.00000000 :BAN00031: 31 0.452210 0.477960 2.00000000 :BAN00032: 32 0.464537 0.523018 2.00000000 :BAN00033: 33 0.491618 0.550326 2.00000000 :BAN00034: 34 0.493038 0.585547 1.99850793 :BAN00035: 35 0.521216 0.585547 1.99714468 :BAN00036: 36 0.530485 0.599358 1.77819979 :BAN00037: 37 0.550689 0.708076 0.12080835 :BAN00038: 38 0.552174 0.738362 0.10533925 :BAN00039: 39 0.627707 0.788753 0.00000000 :BAN00040: 40 0.628132 0.800678 0.00000000 :BAN00041: 41 0.791675 0.876879 0.00000000 :BAN00042: 42 0.812440 0.878071 0.00000000 :BAN00043: 43 0.856666 0.884066 0.00000000 Energy to separate low and high energystates: 0.16497 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08377 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65437 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868858 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3766 6.1103 0.0246 2.0965 4.2800 0.0000 1.2487 1.2984 1.0856 2.4775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4008 0.3173 0.4108 6.0199 0.5061 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.692792 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906245 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6875 0.0984 0.0102 0.5635 1.1241 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1472 0.0178 -0.3345 0.0014 -1.4304 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4130 1.6697 0.4121 0.0970 0.4999 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.378029 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418843 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3699 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303707 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446235 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2882 0.3483 0.3604 0.3464 0.1565 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.113049 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.388065596 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1835133971 = 26.1131600943 sum_i Sigma_oo(i)*n(i)/2= 81.5384539612 *n/2= 81.5201539575 :EORB -0.63747446035 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212553987 Ry :2S 001: 2S -59.140186907 Ry :2PP001: 2P* -50.842126964 Ry :2P 001: 2P -49.924726296 Ry :3S 001: 3S -5.805590608 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.881 0.000 0.000 -400.881 :1S 002: 1S -152.080361986 Ry :2S 002: 2S -11.709556917 Ry :2PP002: 2P* -8.114927910 Ry :2P 002: 2P -8.047612654 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507784579 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.939 0.000 0.000 -790.939 :1S 004: 1S -2844.631915335 Ry :2S 004: 2S -451.616106405 Ry :2PP004: 2P* -425.830408144 Ry :2P 004: 2P -395.465057602 Ry :3S 004: 3S -95.621016219 Ry :3PP004: 3P* -84.755053253 Ry :3P 004: 3P -78.836572285 Ry :3DD004: 3D* -59.814722722 Ry :3D 004: 3D -58.548565460 Ry :4S 004: 4S -18.327164655 Ry :4PP004: 4P* -14.330376230 Ry :4P 004: 4P -13.072639438 Ry :4DD004: 4D* -6.524300002 Ry :4D 004: 4D -6.306197421 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197988 0.000000 14883.117729 14889.315717 :RTO002: 2 12.226988 0.000000 2355.950271 2368.177259 :RTO003: 3 15.205220 0.000000 304.047026 319.252246 :RTO004: 4 321.397947 0.000000 350518.774486 350840.172433 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195996 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8673318 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9053146 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188434 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434314 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7297977 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666943 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059431 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189165 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435472 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007702 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005650 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000580 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000890 :DIS : CHARGE DISTANCE ( 0.0007702 for atom 1 spin 1) 0.0003706 :BIG check (qbig,qrms,qtot) 0.257D-03 0.340D-03 0.371D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73753 DISTAN 0.0002284 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002079 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 464 :INFO : Reduction 0.9771 Expected 0.0475 Next 0.0328 All 0.9830 :INFO : Bounds 0.502D-01 0.200D+00 0.305D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.520 RED 0.977 PRED 0.047 NEXT 0.033 :INFO : DMIXM and Projections 0.502D-01 0.328D-01 :DIRP : |BROYD|= 0.725D-04 |PRATT|= 0.151D-03 ANGLE= 80.1 DEGREES :DIRB : |BROYD|= 0.137D-03 |PRATT|= 0.463D-03 ANGLE= 76.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7298028 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666946 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059413 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189153 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435475 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549919 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.022 0.000 0.000 49.022 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.524 0.000 0.000 127.524 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.022 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.524 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.022000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.524000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE860:860. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51501E+00 :EFG001: EFG = 1.61642 *10**21 V / m**2 V20 TOT/SRF= 1.39986 -0.07414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80821 0.00000 0.00000 -0.80821 0.00000 0.00000 0.00000 -0.80821 0.00000 0.00000 -0.80821 0.00000 0.00000 0.00000 1.61642 0.00000 0.00000 1.61642 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.47535 *10**21 V / m**2 V20 TOT/SRF= -0.41166 -0.05043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23767 0.00000 0.00000 0.23767 0.00000 0.00000 0.00000 0.23767 0.00000 0.00000 0.23767 0.00000 0.00000 0.00000 -0.47535 0.00000 0.00000 -0.47535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66626E+00 :EFG003: EFG = 1.22319 *10**21 V / m**2 V20 TOT/SRF= 1.05932 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61160 0.00000 0.00000 -0.61160 0.00000 0.00000 0.00000 -0.61160 0.00000 0.00000 -0.61160 0.00000 0.00000 0.00000 1.22319 0.00000 0.00000 1.22319 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.12578 *10**21 V / m**2 V20 TOT/SRF= 0.97496 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56289 0.00000 0.00000 -0.56289 0.00000 0.00000 0.00000 -0.56289 0.00000 0.00000 -0.56289 0.00000 0.00000 0.00000 1.12578 0.00000 0.00000 1.12578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.891 0.000 0.000 449.891 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.398 0.000 0.000 918.398 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4700477E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4700477E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813353E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813353E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748251E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748251E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125247E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125247E-02 :DEN : DENSITY INTEGRALS = -15949.681556 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22513 -0.39669 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61755 0.22513 -0.84268 v5,v5c,v5x -1.21112 -0.39669 -0.81443 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64519 v5,v5c,v5x 0.35859 1.00379 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186346 -3.3186346 -3.3135293 -3.3135293 -3.3048419 :EIG00006: -3.3036944 -1.6914804 -1.6740410 -0.7678608 -0.6602437 :EIG00011: -0.5031626 -0.5031626 -0.4784644 -0.4681397 -0.4681397 :EIG00016: -0.3797750 -0.2203239 -0.1125553 0.2689900 0.3085353 :EIG00021: 0.3146945 0.3306494 0.3306494 0.3434929 0.3434929 :EIG00026: 0.3573043 0.4008525 0.4064077 0.4064077 0.4522083 :EIG00031: 0.4522083 0.5171050 0.5503263 0.5809683 0.5851070 :EIG00036: 0.5851070 0.6050925 0.7367890 0.7876866 0.8006781 :EIG00041: 0.8006781 0.8124397 0.8750769 0.8801516 0.8893261 :EIG00046: 0.8893261 0.8988394 0.8988394 0.9006562 0.9023032 :EIG00051: 0.9106711 0.9106711 0.9147623 0.9194670 0.9240285 :EIG00056: 0.9240285 0.9550782 0.9734605 1.0001005 1.0323656 :EIG00061: 1.0557750 1.0891960 1.1239676 1.1239676 1.1248066 :EIG00066: 1.1299779 1.1299779 1.2249380 1.2981287 1.2981287 :EIG00071: 1.3101815 1.3895712 1.4508824 1.4508824 1.4802067 :EIG00076: 1.5034084 1.5182963 1.5730970 1.6779388 1.6779388 :EIG00081: 1.7019330 1.7509665 1.7509665 1.9063307 1.9477074 :EIG00086: 1.9477074 1.9626534 1.9909930 1.9909930 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383779 0.448712 2.00000000 :BAN00029: 29 0.400876 0.452703 2.00000000 :BAN00030: 30 0.424945 0.462845 2.00000000 :BAN00031: 31 0.452208 0.477961 2.00000000 :BAN00032: 32 0.464538 0.523019 2.00000000 :BAN00033: 33 0.491618 0.550326 2.00000000 :BAN00034: 34 0.493038 0.585548 1.99850721 :BAN00035: 35 0.521216 0.585548 1.99714293 :BAN00036: 36 0.530485 0.599358 1.77820357 :BAN00037: 37 0.550689 0.708076 0.12080739 :BAN00038: 38 0.552174 0.738361 0.10533890 :BAN00039: 39 0.627708 0.788753 0.00000000 :BAN00040: 40 0.628132 0.800678 0.00000000 :BAN00041: 41 0.791675 0.876878 0.00000000 :BAN00042: 42 0.812440 0.878070 0.00000000 :BAN00043: 43 0.856665 0.884065 0.00000000 Energy to separate low and high energystates: 0.16497 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08377 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65437 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868856 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3766 6.1103 0.0246 2.0965 4.2800 0.0000 1.2487 1.2984 1.0856 2.4775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4008 0.3173 0.4108 6.0199 0.5061 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.692831 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906248 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6875 0.0984 0.0102 0.5635 1.1241 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1472 0.0178 -0.3345 0.0014 -1.4304 0.0004 -1.9307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4130 1.6697 0.4121 0.0970 0.4999 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.378099 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418848 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3699 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303718 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446235 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2882 0.3483 0.3604 0.3464 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.112863 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999998 :SUM : SUM OF EIGENVALUES = -40.388086252 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1835133971 = 26.1131600943 sum_i Sigma_oo(i)*n(i)/2= 81.5384539612 *n/2= 81.5201539575 :EORB -0.63747446035 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212561411 Ry :2S 001: 2S -59.140190064 Ry :2PP001: 2P* -50.842130688 Ry :2P 001: 2P -49.924729969 Ry :3S 001: 3S -5.805590702 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.882 0.000 0.000 -400.882 :1S 002: 1S -152.080364182 Ry :2S 002: 2S -11.709558213 Ry :2PP002: 2P* -8.114929282 Ry :2P 002: 2P -8.047614022 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507789603 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.875 0.000 0.000 -790.875 :1S 004: 1S -2844.631911368 Ry :2S 004: 2S -451.616103612 Ry :2PP004: 2P* -425.830405089 Ry :2P 004: 2P -395.465054639 Ry :3S 004: 3S -95.621015583 Ry :3PP004: 3P* -84.755052514 Ry :3P 004: 3P -78.836571644 Ry :3DD004: 3D* -59.814721804 Ry :3D 004: 3D -58.548564579 Ry :4S 004: 4S -18.327165426 Ry :4PP004: 4P* -14.330377001 Ry :4P 004: 4P -13.072640234 Ry :4DD004: 4D* -6.524300796 Ry :4D 004: 4D -6.306198220 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197981 0.000000 14883.117946 14889.315926 :RTO002: 2 12.226995 0.000000 2355.950261 2368.177256 :RTO003: 3 15.205230 0.000000 304.047030 319.252259 :RTO004: 4 321.397955 0.000000 350518.774695 350840.172650 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195967 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8673300 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9053169 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188481 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434307 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98945 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7298028 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666946 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059413 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189153 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435475 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007638 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005613 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000524 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000905 :DIS : CHARGE DISTANCE ( 0.0007638 for atom 1 spin 1) 0.0003670 :BIG check (qbig,qrms,qtot) 0.255D-03 0.337D-03 0.367D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73751 DISTAN 0.0002268 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002064 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.340D+01 :INFO : Number of Memory Steps 8 Skipping 465 :INFO : Reduction 0.9931 Expected 0.0328 Next 0.0174 All 0.9932 :INFO : Bounds 0.505D-01 0.200D+00 0.574D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 3.403 RED 0.993 PRED 0.033 NEXT 0.017 :INFO : DMIXM and Projections 0.505D-01 0.174D-01 :DIRP : |BROYD|= 0.833D-04 |PRATT|= 0.146D-03 ANGLE= 83.5 DEGREES :DIRB : |BROYD|= 0.165D-03 |PRATT|= 0.461D-03 ANGLE= 73.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7298090 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666954 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059395 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189125 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435480 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549914 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.009 0.000 0.000 49.009 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.523 0.000 0.000 127.523 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.009 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.523 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.009000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.523000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE861:861. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51501E+00 :EFG001: EFG = 1.61606 *10**21 V / m**2 V20 TOT/SRF= 1.39955 -0.07415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80803 0.00000 0.00000 -0.80803 0.00000 0.00000 0.00000 -0.80803 0.00000 0.00000 -0.80803 0.00000 0.00000 0.00000 1.61606 0.00000 0.00000 1.61606 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.47524 *10**21 V / m**2 V20 TOT/SRF= -0.41157 -0.05042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23762 0.00000 0.00000 0.23762 0.00000 0.00000 0.00000 0.23762 0.00000 0.00000 0.23762 0.00000 0.00000 0.00000 -0.47524 0.00000 0.00000 -0.47524 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66626E+00 :EFG003: EFG = 1.22320 *10**21 V / m**2 V20 TOT/SRF= 1.05932 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61160 0.00000 0.00000 -0.61160 0.00000 0.00000 0.00000 -0.61160 0.00000 0.00000 -0.61160 0.00000 0.00000 0.00000 1.22320 0.00000 0.00000 1.22320 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.12485 *10**21 V / m**2 V20 TOT/SRF= 0.97414 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56242 0.00000 0.00000 -0.56242 0.00000 0.00000 0.00000 -0.56242 0.00000 0.00000 -0.56242 0.00000 0.00000 0.00000 1.12485 0.00000 0.00000 1.12485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.884 0.000 0.000 449.884 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.402 0.000 0.000 918.402 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4700773E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4700773E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813346E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813346E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748226E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748226E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125251E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125251E-02 :DEN : DENSITY INTEGRALS = -15949.681434 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22512 -0.39669 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61755 0.22512 -0.84268 v5,v5c,v5x -1.21112 -0.39669 -0.81443 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64519 v5,v5c,v5x 0.35859 1.00379 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186337 -3.3186337 -3.3135283 -3.3135283 -3.3048405 :EIG00006: -3.3036930 -1.6914816 -1.6740422 -0.7678645 -0.6602484 :EIG00011: -0.5031638 -0.5031638 -0.4784659 -0.4681407 -0.4681407 :EIG00016: -0.3797770 -0.2203228 -0.1125543 0.2689886 0.3085358 :EIG00021: 0.3146911 0.3306463 0.3306463 0.3434943 0.3434943 :EIG00026: 0.3573034 0.4008541 0.4064089 0.4064089 0.4522042 :EIG00031: 0.4522042 0.5171068 0.5503278 0.5809691 0.5851085 :EIG00036: 0.5851085 0.6050937 0.7367881 0.7876867 0.8006788 :EIG00041: 0.8006788 0.8124392 0.8750781 0.8801500 0.8893250 :EIG00046: 0.8893250 0.8988380 0.8988380 0.9006550 0.9023018 :EIG00051: 0.9106697 0.9106697 0.9147624 0.9194653 0.9240274 :EIG00056: 0.9240274 0.9550772 0.9734597 1.0000992 1.0323650 :EIG00061: 1.0557740 1.0891961 1.1239673 1.1239673 1.1248051 :EIG00066: 1.1299772 1.1299772 1.2249369 1.2981277 1.2981277 :EIG00071: 1.3101808 1.3895714 1.4508821 1.4508821 1.4802080 :EIG00076: 1.5034098 1.5182965 1.5730956 1.6779388 1.6779388 :EIG00081: 1.7019341 1.7509648 1.7509648 1.9063313 1.9477068 :EIG00086: 1.9477068 1.9626536 1.9909932 1.9909932 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383776 0.448713 2.00000000 :BAN00029: 29 0.400878 0.452701 2.00000000 :BAN00030: 30 0.424942 0.462846 2.00000000 :BAN00031: 31 0.452204 0.477962 2.00000000 :BAN00032: 32 0.464539 0.523020 2.00000000 :BAN00033: 33 0.491618 0.550328 2.00000000 :BAN00034: 34 0.493040 0.585549 1.99850618 :BAN00035: 35 0.521218 0.585549 1.99714041 :BAN00036: 36 0.530486 0.599359 1.77820771 :BAN00037: 37 0.550690 0.708076 0.12080666 :BAN00038: 38 0.552175 0.738360 0.10533903 :BAN00039: 39 0.627709 0.788753 0.00000000 :BAN00040: 40 0.628134 0.800679 0.00000000 :BAN00041: 41 0.791676 0.876877 0.00000000 :BAN00042: 42 0.812439 0.878068 0.00000000 :BAN00043: 43 0.856664 0.884064 0.00000000 Energy to separate low and high energystates: 0.16497 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08377 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65437 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868846 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3766 6.1103 0.0246 2.0965 4.2800 0.0000 1.2487 1.2984 1.0856 2.4775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4008 0.3173 0.4108 6.0198 0.5061 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.693013 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906249 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6876 0.0984 0.0102 0.5635 1.1241 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1472 0.0178 -0.3345 0.0014 -1.4304 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4130 1.6697 0.4121 0.0970 0.4999 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.378159 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418859 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3699 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303718 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446233 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2882 0.3483 0.3604 0.3464 0.1565 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.112678 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.388121914 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1835133971 = 26.1131600943 sum_i Sigma_oo(i)*n(i)/2= 81.5384539612 *n/2= 81.5201539575 :EORB -0.63747446035 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212567779 Ry :2S 001: 2S -59.140192234 Ry :2PP001: 2P* -50.842133423 Ry :2P 001: 2P -49.924732653 Ry :3S 001: 3S -5.805589714 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.890 0.000 0.000 -400.890 :1S 002: 1S -152.080365200 Ry :2S 002: 2S -11.709558477 Ry :2PP002: 2P* -8.114929613 Ry :2P 002: 2P -8.047614350 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507799054 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.871 0.000 0.000 -790.871 :1S 004: 1S -2844.631907790 Ry :2S 004: 2S -451.616101205 Ry :2PP004: 2P* -425.830402418 Ry :2P 004: 2P -395.465052061 Ry :3S 004: 3S -95.621015370 Ry :3PP004: 3P* -84.755052196 Ry :3P 004: 3P -78.836571427 Ry :3DD004: 3D* -59.814721302 Ry :3D 004: 3D -58.548564115 Ry :4S 004: 4S -18.327166715 Ry :4PP004: 4P* -14.330378295 Ry :4P 004: 4P -13.072641557 Ry :4DD004: 4D* -6.524302126 Ry :4D 004: 4D -6.306199557 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197968 0.000000 14883.118180 14889.316148 :RTO002: 2 12.226997 0.000000 2355.950249 2368.177246 :RTO003: 3 15.205247 0.000000 304.047035 319.252282 :RTO004: 4 321.397940 0.000000 350518.774945 350840.172885 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195908 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8673195 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9053186 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188587 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434290 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7298090 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666954 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059395 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189125 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435480 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007548 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005582 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000409 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000933 :DIS : CHARGE DISTANCE ( 0.0007548 for atom 1 spin 1) 0.0003618 :BIG check (qbig,qrms,qtot) 0.252D-03 0.334D-03 0.362D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73749 DISTAN 0.0002252 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002046 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.330D+01 :INFO : Number of Memory Steps 8 Skipping 466 :INFO : Reduction 0.9922 Expected 0.0174 Next 0.0148 All 0.9915 :INFO : Bounds 0.510D-01 0.200D+00 0.677D+01 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 3.297 RED 0.992 PRED 0.017 NEXT 0.015 :INFO : DMIXM and Projections 0.510D-01 0.148D-01 :DIRP : |BROYD|= 0.141D-04 |PRATT|= 0.142D-03 ANGLE= 112.7 DEGREES :DIRB : |BROYD|= 0.454D-04 |PRATT|= 0.460D-03 ANGLE= 65.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7298093 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666953 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059399 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189123 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435478 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549916 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.994 0.000 0.000 48.994 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.531 0.000 0.000 127.531 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.994 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.531 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.994000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.531000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE862:862. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51501E+00 :EFG001: EFG = 1.61601 *10**21 V / m**2 V20 TOT/SRF= 1.39950 -0.07415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80800 0.00000 0.00000 -0.80800 0.00000 0.00000 0.00000 -0.80800 0.00000 0.00000 -0.80800 0.00000 0.00000 0.00000 1.61601 0.00000 0.00000 1.61601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.47526 *10**21 V / m**2 V20 TOT/SRF= -0.41159 -0.05043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23763 0.00000 0.00000 0.23763 0.00000 0.00000 0.00000 0.23763 0.00000 0.00000 0.23763 0.00000 0.00000 0.00000 -0.47526 0.00000 0.00000 -0.47526 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66626E+00 :EFG003: EFG = 1.22321 *10**21 V / m**2 V20 TOT/SRF= 1.05933 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61160 0.00000 0.00000 -0.61160 0.00000 0.00000 0.00000 -0.61160 0.00000 0.00000 -0.61160 0.00000 0.00000 0.00000 1.22321 0.00000 0.00000 1.22321 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.12466 *10**21 V / m**2 V20 TOT/SRF= 0.97398 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56233 0.00000 0.00000 -0.56233 0.00000 0.00000 0.00000 -0.56233 0.00000 0.00000 -0.56233 0.00000 0.00000 0.00000 1.12466 0.00000 0.00000 1.12466 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.900 0.000 0.000 449.900 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.444 0.000 0.000 918.444 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4700801E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4700801E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813368E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813368E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748228E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748228E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125255E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125255E-02 :DEN : DENSITY INTEGRALS = -15949.681343 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22512 -0.39669 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22512 -0.84268 v5,v5c,v5x -1.21112 -0.39669 -0.81443 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64519 v5,v5c,v5x 0.35859 1.00379 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186346 -3.3186346 -3.3135293 -3.3135293 -3.3048413 :EIG00006: -3.3036938 -1.6914818 -1.6740424 -0.7678646 -0.6602487 :EIG00011: -0.5031641 -0.5031641 -0.4784659 -0.4681409 -0.4681409 :EIG00016: -0.3797772 -0.2203228 -0.1125542 0.2689885 0.3085359 :EIG00021: 0.3146909 0.3306461 0.3306461 0.3434940 0.3434940 :EIG00026: 0.3573032 0.4008534 0.4064087 0.4064087 0.4522040 :EIG00031: 0.4522040 0.5171062 0.5503269 0.5809689 0.5851080 :EIG00036: 0.5851080 0.6050927 0.7367883 0.7876866 0.8006786 :EIG00041: 0.8006786 0.8124391 0.8750777 0.8801497 0.8893247 :EIG00046: 0.8893247 0.8988379 0.8988379 0.9006548 0.9023018 :EIG00051: 0.9106695 0.9106695 0.9147624 0.9194651 0.9240270 :EIG00056: 0.9240270 0.9550771 0.9734594 1.0000992 1.0323648 :EIG00061: 1.0557738 1.0891959 1.1239673 1.1239673 1.1248052 :EIG00066: 1.1299771 1.1299771 1.2249369 1.2981277 1.2981277 :EIG00071: 1.3101806 1.3895714 1.4508821 1.4508821 1.4802078 :EIG00076: 1.5034098 1.5182967 1.5730956 1.6779386 1.6779386 :EIG00081: 1.7019340 1.7509648 1.7509648 1.9063312 1.9477068 :EIG00086: 1.9477068 1.9626535 1.9909931 1.9909931 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383776 0.448712 2.00000000 :BAN00029: 29 0.400877 0.452700 2.00000000 :BAN00030: 30 0.424942 0.462846 2.00000000 :BAN00031: 31 0.452204 0.477962 2.00000000 :BAN00032: 32 0.464538 0.523020 2.00000000 :BAN00033: 33 0.491618 0.550327 2.00000000 :BAN00034: 34 0.493039 0.585549 1.99850657 :BAN00035: 35 0.521217 0.585549 1.99714130 :BAN00036: 36 0.530485 0.599358 1.77820611 :BAN00037: 37 0.550690 0.708076 0.12080697 :BAN00038: 38 0.552175 0.738360 0.10533904 :BAN00039: 39 0.627708 0.788753 0.00000000 :BAN00040: 40 0.628133 0.800679 0.00000000 :BAN00041: 41 0.791676 0.876876 0.00000000 :BAN00042: 42 0.812439 0.878068 0.00000000 :BAN00043: 43 0.856664 0.884064 0.00000000 Energy to separate low and high energystates: 0.16497 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08377 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65437 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868852 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3766 6.1103 0.0246 2.0965 4.2800 0.0000 1.2487 1.2984 1.0856 2.4775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4008 0.3173 0.4108 6.0199 0.5061 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.693050 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906247 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6875 0.0984 0.0102 0.5635 1.1241 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1472 0.0178 -0.3345 0.0014 -1.4304 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4130 1.6697 0.4121 0.0970 0.4999 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.378127 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418859 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3699 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303715 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446233 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2882 0.3483 0.3604 0.3464 0.1565 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.112719 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.388147619 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1835133971 = 26.1131600943 sum_i Sigma_oo(i)*n(i)/2= 81.5384539612 *n/2= 81.5201539575 :EORB -0.63747446035 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212568027 Ry :2S 001: 2S -59.140193223 Ry :2PP001: 2P* -50.842134329 Ry :2P 001: 2P -49.924733567 Ry :3S 001: 3S -5.805590639 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.906 0.000 0.000 -400.906 :1S 002: 1S -152.080364468 Ry :2S 002: 2S -11.709557985 Ry :2PP002: 2P* -8.114929102 Ry :2P 002: 2P -8.047613840 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507798976 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.908 0.000 0.000 -790.908 :1S 004: 1S -2844.631908995 Ry :2S 004: 2S -451.616102199 Ry :2PP004: 2P* -425.830403458 Ry :2P 004: 2P -395.465053084 Ry :3S 004: 3S -95.621016012 Ry :3PP004: 3P* -84.755052855 Ry :3P 004: 3P -78.836572070 Ry :3DD004: 3D* -59.814721989 Ry :3D 004: 3D -58.548564796 Ry :4S 004: 4S -18.327167089 Ry :4PP004: 4P* -14.330378663 Ry :4P 004: 4P -13.072641916 Ry :4DD004: 4D* -6.524302470 Ry :4D 004: 4D -6.306199897 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197969 0.000000 14883.118174 14889.316144 :RTO002: 2 12.226994 0.000000 2355.950250 2368.177244 :RTO003: 3 15.205247 0.000000 304.047034 319.252281 :RTO004: 4 321.397944 0.000000 350518.774974 350840.172918 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195836 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8673258 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9053161 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188587 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434288 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7298093 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666953 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059399 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189123 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435478 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007539 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005608 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000408 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000934 :DIS : CHARGE DISTANCE ( 0.0007539 for atom 1 spin 1) 0.0003622 :BIG check (qbig,qrms,qtot) 0.251D-03 0.334D-03 0.362D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73749 DISTAN 0.0002260 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002041 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.320D+01 :INFO : Number of Memory Steps 8 Skipping 467 :INFO : Reduction 1.0005 Expected 0.0148 Next 0.0142 All 0.9980 :INFO : Bounds 0.511D-01 0.200D+00 0.704D+01 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 3.201 RED 1.000 PRED 0.015 NEXT 0.014 :INFO : DMIXM and Projections 0.511D-01 0.142D-01 :DIRP : |BROYD|= 0.201D-04 |PRATT|= 0.139D-03 ANGLE= 67.4 DEGREES :DIRB : |BROYD|= 0.557D-04 |PRATT|= 0.458D-03 ANGLE= 42.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7298101 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666970 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059384 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189123 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435472 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549917 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.994 0.000 0.000 48.994 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.536 0.000 0.000 127.536 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.994 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.536 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.994000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.536000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE863:863. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51501E+00 :EFG001: EFG = 1.61558 *10**21 V / m**2 V20 TOT/SRF= 1.39914 -0.07415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80779 0.00000 0.00000 -0.80779 0.00000 0.00000 0.00000 -0.80779 0.00000 0.00000 -0.80779 0.00000 0.00000 0.00000 1.61558 0.00000 0.00000 1.61558 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.47522 *10**21 V / m**2 V20 TOT/SRF= -0.41155 -0.05042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23761 0.00000 0.00000 0.23761 0.00000 0.00000 0.00000 0.23761 0.00000 0.00000 0.23761 0.00000 0.00000 0.00000 -0.47522 0.00000 0.00000 -0.47522 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66625E+00 :EFG003: EFG = 1.22327 *10**21 V / m**2 V20 TOT/SRF= 1.05938 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61163 0.00000 0.00000 -0.61163 0.00000 0.00000 0.00000 -0.61163 0.00000 0.00000 -0.61163 0.00000 0.00000 0.00000 1.22327 0.00000 0.00000 1.22327 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.12412 *10**21 V / m**2 V20 TOT/SRF= 0.97352 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56206 0.00000 0.00000 -0.56206 0.00000 0.00000 0.00000 -0.56206 0.00000 0.00000 -0.56206 0.00000 0.00000 0.00000 1.12412 0.00000 0.00000 1.12412 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.900 0.000 0.000 449.900 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.554 0.000 0.000 918.554 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4700738E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4700738E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813426E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813426E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748228E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748228E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125265E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125265E-02 :DEN : DENSITY INTEGRALS = -15949.681196 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22512 -0.39668 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22512 -0.84268 v5,v5c,v5x -1.21112 -0.39668 -0.81443 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64519 v5,v5c,v5x 0.35859 1.00379 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186336 -3.3186336 -3.3135282 -3.3135282 -3.3048390 :EIG00006: -3.3036915 -1.6914831 -1.6740436 -0.7678658 -0.6602501 :EIG00011: -0.5031653 -0.5031653 -0.4784669 -0.4681421 -0.4681421 :EIG00016: -0.3797781 -0.2203221 -0.1125535 0.2689882 0.3085368 :EIG00021: 0.3146896 0.3306450 0.3306450 0.3434952 0.3434952 :EIG00026: 0.3573030 0.4008545 0.4064096 0.4064096 0.4522027 :EIG00031: 0.4522027 0.5171079 0.5503280 0.5809701 0.5851095 :EIG00036: 0.5851095 0.6050937 0.7367883 0.7876867 0.8006795 :EIG00041: 0.8006795 0.8124387 0.8750783 0.8801481 0.8893232 :EIG00046: 0.8893232 0.8988367 0.8988367 0.9006536 0.9023008 :EIG00051: 0.9106683 0.9106683 0.9147625 0.9194638 0.9240255 :EIG00056: 0.9240255 0.9550762 0.9734585 1.0000983 1.0323643 :EIG00061: 1.0557727 1.0891959 1.1239672 1.1239672 1.1248049 :EIG00066: 1.1299766 1.1299766 1.2249364 1.2981274 1.2981274 :EIG00071: 1.3101802 1.3895714 1.4508820 1.4508820 1.4802085 :EIG00076: 1.5034105 1.5182971 1.5730949 1.6779388 1.6779388 :EIG00081: 1.7019345 1.7509642 1.7509642 1.9063314 1.9477066 :EIG00086: 1.9477066 1.9626535 1.9909933 1.9909933 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383776 0.448713 2.00000000 :BAN00029: 29 0.400878 0.452700 2.00000000 :BAN00030: 30 0.424941 0.462847 2.00000000 :BAN00031: 31 0.452203 0.477963 2.00000000 :BAN00032: 32 0.464540 0.523021 2.00000000 :BAN00033: 33 0.491619 0.550328 2.00000000 :BAN00034: 34 0.493040 0.585550 1.99850610 :BAN00035: 35 0.521218 0.585550 1.99714014 :BAN00036: 36 0.530487 0.599359 1.77820470 :BAN00037: 37 0.550691 0.708077 0.12080832 :BAN00038: 38 0.552176 0.738360 0.10534075 :BAN00039: 39 0.627709 0.788754 0.00000000 :BAN00040: 40 0.628134 0.800680 0.00000000 :BAN00041: 41 0.791677 0.876875 0.00000000 :BAN00042: 42 0.812439 0.878067 0.00000000 :BAN00043: 43 0.856664 0.884063 0.00000000 Energy to separate low and high energystates: 0.16497 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08377 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65437 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868843 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3766 6.1103 0.0246 2.0965 4.2800 0.0000 1.2487 1.2984 1.0856 2.4775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4008 0.3173 0.4108 6.0198 0.5061 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.693457 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906248 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6876 0.0984 0.0102 0.5635 1.1241 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1472 0.0178 -0.3345 0.0014 -1.4304 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4130 1.6697 0.4121 0.0970 0.4999 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.378139 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418860 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3699 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303704 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446235 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2882 0.3482 0.3604 0.3464 0.1565 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.112753 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.388137919 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1835133971 = 26.1131600943 sum_i Sigma_oo(i)*n(i)/2= 81.5384539612 *n/2= 81.5201539575 :EORB -0.63747446035 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212566936 Ry :2S 001: 2S -59.140192480 Ry :2PP001: 2P* -50.842133568 Ry :2P 001: 2P -49.924732807 Ry :3S 001: 3S -5.805589206 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.908 0.000 0.000 -400.908 :1S 002: 1S -152.080363737 Ry :2S 002: 2S -11.709557664 Ry :2PP002: 2P* -8.114928749 Ry :2P 002: 2P -8.047613488 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507799481 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.005 0.000 0.000 -791.005 :1S 004: 1S -2844.631911944 Ry :2S 004: 2S -451.616104781 Ry :2PP004: 2P* -425.830406116 Ry :2P 004: 2P -395.465055715 Ry :3S 004: 3S -95.621018012 Ry :3PP004: 3P* -84.755054883 Ry :3P 004: 3P -78.836574072 Ry :3DD004: 3D* -59.814724063 Ry :3D 004: 3D -58.548566859 Ry :4S 004: 4S -18.327168689 Ry :4PP004: 4P* -14.330380255 Ry :4P 004: 4P -13.072643494 Ry :4DD004: 4D* -6.524304020 Ry :4D 004: 4D -6.306201443 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197961 0.000000 14883.118207 14889.316169 :RTO002: 2 12.226995 0.000000 2355.950252 2368.177247 :RTO003: 3 15.205246 0.000000 304.047033 319.252278 :RTO004: 4 321.397968 0.000000 350518.775114 350840.173083 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195909 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8673171 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9053177 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188597 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7298101 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666970 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059384 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189123 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435472 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007493 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005579 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000402 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000916 :DIS : CHARGE DISTANCE ( 0.0007493 for atom 1 spin 1) 0.0003598 :BIG check (qbig,qrms,qtot) 0.250D-03 0.332D-03 0.360D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73748 DISTAN 0.0002251 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002028 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.311D+01 :INFO : Number of Memory Steps 8 Skipping 468 :INFO : Reduction 0.9948 Expected 0.0142 Next 0.0141 All 0.9939 :INFO : Bounds 0.514D-01 0.200D+00 0.707D+01 0.514D-01 :DIRM : MEMORY 8/8 RESCALE 3.113 RED 0.995 PRED 0.014 NEXT 0.014 :INFO : DMIXM and Projections 0.514D-01 0.141D-01 :DIRP : |BROYD|= 0.802D-05 |PRATT|= 0.135D-03 ANGLE= 137.7 DEGREES :DIRB : |BROYD|= 0.250D-04 |PRATT|= 0.457D-03 ANGLE= 139.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7298087 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666967 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059396 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189123 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435470 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549915 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.992 0.000 0.000 48.992 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.549 0.000 0.000 127.549 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.992 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.549 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.992000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.549000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE864:864. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51501E+00 :EFG001: EFG = 1.61568 *10**21 V / m**2 V20 TOT/SRF= 1.39922 -0.07415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80784 0.00000 0.00000 -0.80784 0.00000 0.00000 0.00000 -0.80784 0.00000 0.00000 -0.80784 0.00000 0.00000 0.00000 1.61568 0.00000 0.00000 1.61568 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.47522 *10**21 V / m**2 V20 TOT/SRF= -0.41155 -0.05043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23761 0.00000 0.00000 0.23761 0.00000 0.00000 0.00000 0.23761 0.00000 0.00000 0.23761 0.00000 0.00000 0.00000 -0.47522 0.00000 0.00000 -0.47522 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66626E+00 :EFG003: EFG = 1.22324 *10**21 V / m**2 V20 TOT/SRF= 1.05936 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61162 0.00000 0.00000 -0.61162 0.00000 0.00000 0.00000 -0.61162 0.00000 0.00000 -0.61162 0.00000 0.00000 0.00000 1.22324 0.00000 0.00000 1.22324 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.12428 *10**21 V / m**2 V20 TOT/SRF= 0.97366 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56214 0.00000 0.00000 -0.56214 0.00000 0.00000 0.00000 -0.56214 0.00000 0.00000 -0.56214 0.00000 0.00000 0.00000 1.12428 0.00000 0.00000 1.12428 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.906 0.000 0.000 449.906 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.517 0.000 0.000 918.517 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4700796E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4700796E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813412E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813412E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748228E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748228E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125263E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125263E-02 :DEN : DENSITY INTEGRALS = -15949.681208 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22512 -0.39668 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22512 -0.84268 v5,v5c,v5x -1.21112 -0.39668 -0.81443 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64519 v5,v5c,v5x 0.35859 1.00379 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186338 -3.3186338 -3.3135284 -3.3135284 -3.3048394 :EIG00006: -3.3036919 -1.6914829 -1.6740434 -0.7678655 -0.6602497 :EIG00011: -0.5031651 -0.5031651 -0.4784668 -0.4681418 -0.4681418 :EIG00016: -0.3797780 -0.2203223 -0.1125536 0.2689883 0.3085366 :EIG00021: 0.3146900 0.3306453 0.3306453 0.3434949 0.3434949 :EIG00026: 0.3573031 0.4008541 0.4064094 0.4064094 0.4522031 :EIG00031: 0.4522031 0.5171075 0.5503277 0.5809699 0.5851091 :EIG00036: 0.5851091 0.6050935 0.7367883 0.7876866 0.8006794 :EIG00041: 0.8006794 0.8124387 0.8750781 0.8801483 0.8893234 :EIG00046: 0.8893234 0.8988368 0.8988368 0.9006536 0.9023008 :EIG00051: 0.9106683 0.9106683 0.9147623 0.9194639 0.9240257 :EIG00056: 0.9240257 0.9550764 0.9734585 1.0000985 1.0323643 :EIG00061: 1.0557730 1.0891958 1.1239672 1.1239672 1.1248050 :EIG00066: 1.1299766 1.1299766 1.2249366 1.2981275 1.2981275 :EIG00071: 1.3101803 1.3895714 1.4508820 1.4508820 1.4802083 :EIG00076: 1.5034103 1.5182971 1.5730952 1.6779387 1.6779387 :EIG00081: 1.7019342 1.7509644 1.7509644 1.9063313 1.9477067 :EIG00086: 1.9477067 1.9626534 1.9909932 1.9909932 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383776 0.448713 2.00000000 :BAN00029: 29 0.400878 0.452700 2.00000000 :BAN00030: 30 0.424942 0.462847 2.00000000 :BAN00031: 31 0.452203 0.477962 2.00000000 :BAN00032: 32 0.464539 0.523021 2.00000000 :BAN00033: 33 0.491619 0.550328 2.00000000 :BAN00034: 34 0.493040 0.585550 1.99850636 :BAN00035: 35 0.521218 0.585550 1.99714078 :BAN00036: 36 0.530486 0.599359 1.77820405 :BAN00037: 37 0.550690 0.708077 0.12080826 :BAN00038: 38 0.552176 0.738360 0.10534054 :BAN00039: 39 0.627709 0.788754 0.00000000 :BAN00040: 40 0.628134 0.800679 0.00000000 :BAN00041: 41 0.791676 0.876875 0.00000000 :BAN00042: 42 0.812439 0.878067 0.00000000 :BAN00043: 43 0.856664 0.884063 0.00000000 Energy to separate low and high energystates: 0.16497 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08377 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65437 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868845 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3766 6.1103 0.0246 2.0965 4.2800 0.0000 1.2487 1.2984 1.0856 2.4775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4008 0.3173 0.4108 6.0198 0.5061 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.693360 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906247 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6875 0.0984 0.0102 0.5635 1.1241 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1472 0.0178 -0.3345 0.0014 -1.4304 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4130 1.6697 0.4121 0.0970 0.4999 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.378128 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418859 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3699 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303708 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446235 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2882 0.3482 0.3604 0.3464 0.1565 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.112749 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.388139513 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1835133971 = 26.1131600943 sum_i Sigma_oo(i)*n(i)/2= 81.5384539612 *n/2= 81.5201539575 :EORB -0.63747446035 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212567192 Ry :2S 001: 2S -59.140192399 Ry :2PP001: 2P* -50.842133518 Ry :2P 001: 2P -49.924732755 Ry :3S 001: 3S -5.805589441 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.913 0.000 0.000 -400.913 :1S 002: 1S -152.080363260 Ry :2S 002: 2S -11.709557226 Ry :2PP002: 2P* -8.114928308 Ry :2P 002: 2P -8.047613047 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507799501 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.972 0.000 0.000 -790.972 :1S 004: 1S -2844.631911647 Ry :2S 004: 2S -451.616104604 Ry :2PP004: 2P* -425.830405912 Ry :2P 004: 2P -395.465055521 Ry :3S 004: 3S -95.621018019 Ry :3PP004: 3P* -84.755054882 Ry :3P 004: 3P -78.836574077 Ry :3DD004: 3D* -59.814724048 Ry :3D 004: 3D -58.548566847 Ry :4S 004: 4S -18.327168698 Ry :4PP004: 4P* -14.330380258 Ry :4P 004: 4P -13.072643490 Ry :4DD004: 4D* -6.524304001 Ry :4D 004: 4D -6.306201421 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197965 0.000000 14883.118197 14889.316163 :RTO002: 2 12.226992 0.000000 2355.950252 2368.177244 :RTO003: 3 15.205246 0.000000 304.047033 319.252280 :RTO004: 4 321.397978 0.000000 350518.775086 350840.173063 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195898 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8673193 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9053166 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188595 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434308 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7298087 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666967 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059396 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189123 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435470 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007518 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005600 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000403 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000919 :DIS : CHARGE DISTANCE ( 0.0007518 for atom 1 spin 1) 0.0003610 :BIG check (qbig,qrms,qtot) 0.251D-03 0.333D-03 0.361D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73748 DISTAN 0.0002259 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002035 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.303D+01 :INFO : Number of Memory Steps 8 Skipping 469 :INFO : Reduction 1.0035 Expected 0.0141 Next 0.0141 All 1.0034 :INFO : Bounds 0.512D-01 0.200D+00 0.710D+01 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 3.031 RED 1.003 PRED 0.014 NEXT 0.014 :INFO : DMIXM and Projections 0.512D-01 0.141D-01 :DIRP : |BROYD|= 0.727D-05 |PRATT|= 0.132D-03 ANGLE= 35.7 DEGREES :DIRB : |BROYD|= 0.241D-04 |PRATT|= 0.456D-03 ANGLE= 46.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7298104 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666966 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059384 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189123 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435475 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549916 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.993 0.000 0.000 48.993 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.545 0.000 0.000 127.545 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.993 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.545 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.993000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.545000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE865:865. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51501E+00 :EFG001: EFG = 1.61565 *10**21 V / m**2 V20 TOT/SRF= 1.39920 -0.07415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80783 0.00000 0.00000 -0.80783 0.00000 0.00000 0.00000 -0.80783 0.00000 0.00000 -0.80783 0.00000 0.00000 0.00000 1.61565 0.00000 0.00000 1.61565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.47523 *10**21 V / m**2 V20 TOT/SRF= -0.41156 -0.05042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23761 0.00000 0.00000 0.23761 0.00000 0.00000 0.00000 0.23761 0.00000 0.00000 0.23761 0.00000 0.00000 0.00000 -0.47523 0.00000 0.00000 -0.47523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66625E+00 :EFG003: EFG = 1.22326 *10**21 V / m**2 V20 TOT/SRF= 1.05937 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61163 0.00000 0.00000 -0.61163 0.00000 0.00000 0.00000 -0.61163 0.00000 0.00000 -0.61163 0.00000 0.00000 0.00000 1.22326 0.00000 0.00000 1.22326 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10423E+00 :EFG004: EFG = 1.12418 *10**21 V / m**2 V20 TOT/SRF= 0.97357 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56209 0.00000 0.00000 -0.56209 0.00000 0.00000 0.00000 -0.56209 0.00000 0.00000 -0.56209 0.00000 0.00000 0.00000 1.12418 0.00000 0.00000 1.12418 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 449.898 0.000 0.000 449.898 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.544 0.000 0.000 918.544 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4700736E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4700736E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813417E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2813417E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748228E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748228E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125263E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125263E-02 :DEN : DENSITY INTEGRALS = -15949.681230 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22512 -0.39668 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61756 0.22512 -0.84268 v5,v5c,v5x -1.21112 -0.39668 -0.81443 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35859 1.00379 -0.64519 v5,v5c,v5x 0.35859 1.00379 -0.64519 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186338 -3.3186338 -3.3135285 -3.3135285 -3.3048394 :EIG00006: -3.3036919 -1.6914828 -1.6740434 -0.7678657 -0.6602499 :EIG00011: -0.5031651 -0.5031651 -0.4784667 -0.4681419 -0.4681419 :EIG00016: -0.3797780 -0.2203222 -0.1125536 0.2689882 0.3085366 :EIG00021: 0.3146897 0.3306451 0.3306451 0.3434950 0.3434950 :EIG00026: 0.3573031 0.4008543 0.4064095 0.4064095 0.4522029 :EIG00031: 0.4522029 0.5171076 0.5503278 0.5809698 0.5851092 :EIG00036: 0.5851092 0.6050935 0.7367883 0.7876867 0.8006793 :EIG00041: 0.8006793 0.8124388 0.8750782 0.8801484 0.8893235 :EIG00046: 0.8893235 0.8988370 0.8988370 0.9006539 0.9023010 :EIG00051: 0.9106686 0.9106686 0.9147625 0.9194641 0.9240259 :EIG00056: 0.9240259 0.9550763 0.9734588 1.0000984 1.0323644 :EIG00061: 1.0557728 1.0891959 1.1239672 1.1239672 1.1248049 :EIG00066: 1.1299767 1.1299767 1.2249364 1.2981275 1.2981275 :EIG00071: 1.3101803 1.3895715 1.4508820 1.4508820 1.4802084 :EIG00076: 1.5034104 1.5182970 1.5730950 1.6779388 1.6779388 :EIG00081: 1.7019345 1.7509643 1.7509643 1.9063314 1.9477066 :EIG00086: 1.9477066 1.9626535 1.9909933 1.9909933 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383776 0.448713 2.00000000 :BAN00029: 29 0.400878 0.452700 2.00000000 :BAN00030: 30 0.424942 0.462847 2.00000000 :BAN00031: 31 0.452203 0.477963 2.00000000 :BAN00032: 32 0.464540 0.523021 2.00000000 :BAN00033: 33 0.491619 0.550328 2.00000000 :BAN00034: 34 0.493040 0.585550 1.99850612 :BAN00035: 35 0.521218 0.585550 1.99714020 :BAN00036: 36 0.530486 0.599359 1.77820532 :BAN00037: 37 0.550690 0.708077 0.12080799 :BAN00038: 38 0.552176 0.738360 0.10534037 :BAN00039: 39 0.627709 0.788754 0.00000000 :BAN00040: 40 0.628134 0.800679 0.00000000 :BAN00041: 41 0.791676 0.876875 0.00000000 :BAN00042: 42 0.812439 0.878067 0.00000000 :BAN00043: 43 0.856664 0.884064 0.00000000 Energy to separate low and high energystates: 0.16497 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08377 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65437 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868845 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3766 6.1103 0.0246 2.0965 4.2800 0.0000 1.2487 1.2984 1.0856 2.4775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4008 0.3173 0.4108 6.0198 0.5061 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.693389 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906248 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6875 0.0984 0.0102 0.5635 1.1241 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1472 0.0178 -0.3345 0.0014 -1.4304 0.0004 -1.9308 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4130 1.6697 0.4121 0.0970 0.4999 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.378139 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418860 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4929 0.0472 0.0133 1.4798 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1814 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3699 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.303705 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446235 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3808 0.1627 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2882 0.3482 0.3604 0.3464 0.1565 0.3750 :VZZ004: EFG INSIDE SPHERE 4 = 1.112748 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.388140633 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1835133971 = 26.1131600943 sum_i Sigma_oo(i)*n(i)/2= 81.5384539612 *n/2= 81.5201539575 :EORB -0.63747446035 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212567095 Ry :2S 001: 2S -59.140192725 Ry :2PP001: 2P* -50.842133801 Ry :2P 001: 2P -49.924733041 Ry :3S 001: 3S -5.805589512 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.907 0.000 0.000 -400.907 :1S 002: 1S -152.080364083 Ry :2S 002: 2S -11.709557897 Ry :2PP002: 2P* -8.114928992 Ry :2P 002: 2P -8.047613730 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507799334 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.996 0.000 0.000 -790.996 :1S 004: 1S -2844.631911306 Ry :2S 004: 2S -451.616104179 Ry :2PP004: 2P* -425.830405505 Ry :2P 004: 2P -395.465055107 Ry :3S 004: 3S -95.621017476 Ry :3PP004: 3P* -84.755054344 Ry :3P 004: 3P -78.836573536 Ry :3DD004: 3D* -59.814723517 Ry :3D 004: 3D -58.548566315 Ry :4S 004: 4S -18.327168257 Ry :4PP004: 4P* -14.330379829 Ry :4P 004: 4P -13.072643074 Ry :4DD004: 4D* -6.524303615 Ry :4D 004: 4D -6.306201040 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.197962 0.000000 14883.118202 14889.316164 :RTO002: 2 12.226996 0.000000 2355.950252 2368.177247 :RTO003: 3 15.205246 0.000000 304.047033 319.252278 :RTO004: 4 321.397957 0.000000 350518.775109 350840.173066 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7195892 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8673187 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9053176 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4188596 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434305 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7298104 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666966 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059384 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189123 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435475 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007494 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005579 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000403 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000920 :DIS : CHARGE DISTANCE ( 0.0007494 for atom 1 spin 1) 0.0003599 :BIG check (qbig,qrms,qtot) 0.250D-03 0.332D-03 0.360D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73748 DISTAN 0.0002250 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0002029 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.318D+01 :INFO : Number of Memory Steps 8 Skipping 470 :INFO : Reduction 0.9966 Expected 0.0141 Next 0.2960 All 0.9968 :INFO : Bounds 0.514D-01 0.200D+00 0.338D+00 0.514D-01 :DIRM : MEMORY 8/8 RESCALE 3.175 RED 0.997 PRED 0.014 NEXT 0.296 :INFO : DMIXM and Projections 0.514D-01 0.296D+00 :DIRP : |BROYD|= 0.212D-02 |PRATT|= 0.138D-03 ANGLE= 36.4 DEGREES :DIRB : |BROYD|= 0.634D-02 |PRATT|= 0.458D-03 ANGLE= 36.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7302320 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667698 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056385 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189163 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435594 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549916 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.991 0.000 0.000 48.991 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.548 0.000 0.000 127.548 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.991 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.548 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.991000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.548000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE866:866. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51524E+00 :EFG001: EFG = 1.58942 *10**21 V / m**2 V20 TOT/SRF= 1.37648 -0.07405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79471 0.00000 0.00000 -0.79471 0.00000 0.00000 0.00000 -0.79471 0.00000 0.00000 -0.79471 0.00000 0.00000 0.00000 1.58942 0.00000 0.00000 1.58942 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.47440 *10**21 V / m**2 V20 TOT/SRF= -0.41084 -0.05018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23720 0.00000 0.00000 0.23720 0.00000 0.00000 0.00000 0.23720 0.00000 0.00000 0.23720 0.00000 0.00000 0.00000 -0.47440 0.00000 0.00000 -0.47440 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66614E+00 :EFG003: EFG = 1.22741 *10**21 V / m**2 V20 TOT/SRF= 1.06297 -0.05373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61371 0.00000 0.00000 -0.61371 0.00000 0.00000 0.00000 -0.61371 0.00000 0.00000 -0.61371 0.00000 0.00000 0.00000 1.22741 0.00000 0.00000 1.22741 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10415E+00 :EFG004: EFG = 1.09763 *10**21 V / m**2 V20 TOT/SRF= 0.95058 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54882 0.00000 0.00000 -0.54882 0.00000 0.00000 0.00000 -0.54882 0.00000 0.00000 -0.54882 0.00000 0.00000 0.00000 1.09763 0.00000 0.00000 1.09763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.068 0.000 0.000 448.068 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 923.355 0.000 0.000 923.355 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681492E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681492E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816989E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816989E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748155E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748155E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125587E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125587E-02 :DEN : DENSITY INTEGRALS = -15949.672391 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22501 -0.39648 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61766 0.22501 -0.84267 v5,v5c,v5x -1.21098 -0.39648 -0.81451 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00382 -0.64522 v5,v5c,v5x 0.35860 1.00382 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186098 -3.3186098 -3.3135051 -3.3135051 -3.3047336 :EIG00006: -3.3035862 -1.6915426 -1.6741006 -0.7679441 -0.6603441 :EIG00011: -0.5032341 -0.5032341 -0.4785143 -0.4682070 -0.4682070 :EIG00016: -0.3798265 -0.2202763 -0.1125389 0.2689543 0.3085629 :EIG00021: 0.3145990 0.3305760 0.3305760 0.3435628 0.3435628 :EIG00026: 0.3572926 0.4009225 0.4064643 0.4064643 0.4521234 :EIG00031: 0.4521234 0.5172034 0.5503724 0.5810118 0.5851920 :EIG00036: 0.5851920 0.6051281 0.7367638 0.7876961 0.8006966 :EIG00041: 0.8006966 0.8124231 0.8751105 0.8800887 0.8892683 :EIG00046: 0.8892683 0.8988006 0.8988006 0.9006125 0.9022593 :EIG00051: 0.9106305 0.9106305 0.9147826 0.9194114 0.9239730 :EIG00056: 0.9239730 0.9550105 0.9734433 1.0000381 1.0323518 :EIG00061: 1.0557015 1.0892116 1.1239609 1.1239609 1.1247503 :EIG00066: 1.1299654 1.1299654 1.2248933 1.2981016 1.2981016 :EIG00071: 1.3101642 1.3895744 1.4508680 1.4508680 1.4802451 :EIG00076: 1.5034537 1.5182920 1.5730373 1.6779656 1.6779656 :EIG00081: 1.7019873 1.7509101 1.7509101 1.9063439 1.9476703 :EIG00086: 1.9476703 1.9626658 1.9910163 1.9910163 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383735 0.448778 2.00000000 :BAN00029: 29 0.400946 0.452655 2.00000000 :BAN00030: 30 0.424891 0.462921 2.00000000 :BAN00031: 31 0.452123 0.478033 2.00000000 :BAN00032: 32 0.464616 0.523118 2.00000000 :BAN00033: 33 0.491639 0.550372 2.00000000 :BAN00034: 34 0.493117 0.585631 1.99844533 :BAN00035: 35 0.521289 0.585631 1.99698998 :BAN00036: 36 0.530539 0.599385 1.77832834 :BAN00037: 37 0.550726 0.708088 0.12083408 :BAN00038: 38 0.552219 0.738339 0.10540227 :BAN00039: 39 0.627765 0.788765 0.00000000 :BAN00040: 40 0.628190 0.800697 0.00000000 :BAN00041: 41 0.791688 0.876820 0.00000000 :BAN00042: 42 0.812423 0.878020 0.00000000 :BAN00043: 43 0.856644 0.884029 0.00000000 Energy to separate low and high energystates: 0.16506 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08381 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65442 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868327 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3515 6.3765 6.1099 0.0246 2.0965 4.2800 0.0000 1.2485 1.2985 1.0858 2.4770 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2543 0.4008 0.3172 0.4108 6.0195 0.5062 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.719362 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906529 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1078 1.6878 0.0984 0.0102 0.5636 1.1242 0.0000 0.0166 0.0236 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1472 0.0178 -0.3348 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0803 0.4130 1.6700 0.4121 0.0970 0.4999 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.381119 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418938 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3947 4.3115 0.3253 0.0161 0.3699 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.303057 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446298 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3808 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3564 0.2883 0.3482 0.3604 0.3464 0.1565 0.3751 :VZZ004: EFG INSIDE SPHERE 4 = 1.111654 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999992 :SUM : SUM OF EIGENVALUES = -40.388248330 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1835133971 = 26.1131600943 sum_i Sigma_oo(i)*n(i)/2= 81.5384539612 *n/2= 81.5201539575 :EORB -0.63747446035 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212600528 Ry :2S 001: 2S -59.140261548 Ry :2PP001: 2P* -50.842200872 Ry :2P 001: 2P -49.924800205 Ry :3S 001: 3S -5.805548132 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.470 0.000 0.000 -399.470 :1S 002: 1S -152.080510260 Ry :2S 002: 2S -11.709684103 Ry :2PP002: 2P* -8.115056989 Ry :2P 002: 2P -8.047741599 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507849970 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 795.299 0.000 0.000 -795.299 :1S 004: 1S -2844.632006341 Ry :2S 004: 2S -451.616180285 Ry :2PP004: 2P* -425.830485835 Ry :2P 004: 2P -395.465133965 Ry :3S 004: 3S -95.621062114 Ry :3PP004: 3P* -84.755100409 Ry :3P 004: 3P -78.836618400 Ry :3DD004: 3D* -59.814772027 Ry :3D 004: 3D -58.548614332 Ry :4S 004: 4S -18.327205578 Ry :4PP004: 4P* -14.330417743 Ry :4P 004: 4P -13.072681475 Ry :4DD004: 4D* -6.524343621 Ry :4D 004: 4D -6.306241243 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.196930 0.000000 14883.122200 14889.319131 :RTO002: 2 12.227743 0.000000 2355.950165 2368.177908 :RTO003: 3 15.205177 0.000000 304.046958 319.252135 :RTO004: 4 321.397104 0.000000 350518.758818 350840.155922 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197817 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668008 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9055980 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189378 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4434938 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7302320 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667698 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056385 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189163 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435594 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001857 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000455 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000676 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000660 :DIS : CHARGE DISTANCE ( 0.0001857 for atom 1 spin 1) 0.0000912 :BIG check (qbig,qrms,qtot) 0.619D-04 0.754D-04 0.912D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73661 DISTAN 0.0000792 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0000572 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.313D+01 :INFO : Number of Memory Steps 8 Skipping 471 :INFO : Reduction 0.3190 Expected 0.2960 Next 0.9856 All 0.2891 :INFO : Bounds 0.103D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.133 RED 0.319 PRED 0.296 NEXT 0.986 :INFO : DMIXM and Projections 0.101D+00 0.986D+00 :DIRP : |BROYD|= 0.159D-03 |PRATT|= 0.946D-04 ANGLE= 42.8 DEGREES :DIRB : |BROYD|= 0.349D-03 |PRATT|= 0.261D-03 ANGLE= 34.6 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7302524 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667724 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056278 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189192 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435544 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549794 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.598 0.000 0.000 48.598 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 128.056 0.000 0.000 128.056 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.598 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.056 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.598000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.056000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE867:867. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51525E+00 :EFG001: EFG = 1.59023 *10**21 V / m**2 V20 TOT/SRF= 1.37718 -0.07404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79511 0.00000 0.00000 -0.79511 0.00000 0.00000 0.00000 -0.79511 0.00000 0.00000 -0.79511 0.00000 0.00000 0.00000 1.59023 0.00000 0.00000 1.59023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.47436 *10**21 V / m**2 V20 TOT/SRF= -0.41080 -0.05017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23718 0.00000 0.00000 0.23718 0.00000 0.00000 0.00000 0.23718 0.00000 0.00000 0.23718 0.00000 0.00000 0.00000 -0.47436 0.00000 0.00000 -0.47436 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66614E+00 :EFG003: EFG = 1.22735 *10**21 V / m**2 V20 TOT/SRF= 1.06292 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61368 0.00000 0.00000 -0.61368 0.00000 0.00000 0.00000 -0.61368 0.00000 0.00000 -0.61368 0.00000 0.00000 0.00000 1.22735 0.00000 0.00000 1.22735 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10415E+00 :EFG004: EFG = 1.10033 *10**21 V / m**2 V20 TOT/SRF= 0.95291 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55016 0.00000 0.00000 -0.55016 0.00000 0.00000 0.00000 -0.55016 0.00000 0.00000 -0.55016 0.00000 0.00000 0.00000 1.10033 0.00000 0.00000 1.10033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.850 0.000 0.000 447.850 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 922.743 0.000 0.000 922.743 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680398E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4680398E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817070E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817070E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748203E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748203E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125560E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125560E-02 :DEN : DENSITY INTEGRALS = -15949.671177 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22501 -0.39646 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61766 0.22501 -0.84267 v5,v5c,v5x -1.21097 -0.39646 -0.81451 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00382 -0.64522 v5,v5c,v5x 0.35860 1.00382 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186153 -3.3186153 -3.3135106 -3.3135106 -3.3047367 :EIG00006: -3.3035892 -1.6915457 -1.6741041 -0.7679441 -0.6603422 :EIG00011: -0.5032365 -0.5032365 -0.4785170 -0.4682099 -0.4682099 :EIG00016: -0.3798273 -0.2202748 -0.1125396 0.2689541 0.3085610 :EIG00021: 0.3145994 0.3305768 0.3305768 0.3435623 0.3435623 :EIG00026: 0.3572928 0.4009209 0.4064648 0.4064648 0.4521249 :EIG00031: 0.4521249 0.5172016 0.5503688 0.5810086 0.5851907 :EIG00036: 0.5851907 0.6051238 0.7367614 0.7876929 0.8006934 :EIG00041: 0.8006934 0.8124193 0.8751084 0.8800853 0.8892640 :EIG00046: 0.8892640 0.8987957 0.8987957 0.9006073 0.9022550 :EIG00051: 0.9106254 0.9106254 0.9147817 0.9194070 0.9239687 :EIG00056: 0.9239687 0.9550075 0.9734405 1.0000360 1.0323495 :EIG00061: 1.0556993 1.0892120 1.1239600 1.1239600 1.1247478 :EIG00066: 1.1299655 1.1299655 1.2248942 1.2981000 1.2981000 :EIG00071: 1.3101638 1.3895729 1.4508675 1.4508675 1.4802437 :EIG00076: 1.5034535 1.5182896 1.5730371 1.6779663 1.6779663 :EIG00081: 1.7019890 1.7509098 1.7509098 1.9063419 1.9476696 :EIG00086: 1.9476696 1.9626667 1.9910165 1.9910165 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383736 0.448779 2.00000000 :BAN00029: 29 0.400945 0.452656 2.00000000 :BAN00030: 30 0.424891 0.462919 2.00000000 :BAN00031: 31 0.452125 0.478031 2.00000000 :BAN00032: 32 0.464614 0.523116 2.00000000 :BAN00033: 33 0.491636 0.550369 2.00000000 :BAN00034: 34 0.493115 0.585630 1.99844291 :BAN00035: 35 0.521287 0.585630 1.99698384 :BAN00036: 36 0.530536 0.599382 1.77834076 :BAN00037: 37 0.550723 0.708085 0.12083193 :BAN00038: 38 0.552217 0.738336 0.10540055 :BAN00039: 39 0.627762 0.788762 0.00000000 :BAN00040: 40 0.628187 0.800693 0.00000000 :BAN00041: 41 0.791685 0.876816 0.00000000 :BAN00042: 42 0.812419 0.878016 0.00000000 :BAN00043: 43 0.856640 0.884024 0.00000000 Energy to separate low and high energystates: 0.16506 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08381 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868511 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1098 0.0246 2.0966 4.2800 0.0000 1.2472 1.2996 1.0870 2.4761 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3174 0.4107 6.0195 0.5064 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.816694 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906938 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6882 0.0983 0.0102 0.5636 1.1246 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1472 0.0178 -0.3348 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4129 1.6705 0.4121 0.0969 0.5000 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.372235 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418919 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3253 0.0161 0.3701 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.302811 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446345 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3481 0.3605 0.3466 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.123720 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.384356279 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1574370271 = 26.110496384 sum_i Sigma_oo(i)*n(i)/2= 81.5217450822 *n/2= 81.5211724778 :EORB -0.641457336112 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212613620 Ry :2S 001: 2S -59.140276076 Ry :2PP001: 2P* -50.842215319 Ry :2P 001: 2P -49.924814656 Ry :3S 001: 3S -5.805553443 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.270 0.000 0.000 -399.270 :1S 002: 1S -152.080522682 Ry :2S 002: 2S -11.709692239 Ry :2PP002: 2P* -8.115065459 Ry :2P 002: 2P -8.047750050 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507849564 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 794.765 0.000 0.000 -794.765 :1S 004: 1S -2844.632013305 Ry :2S 004: 2S -451.616187756 Ry :2PP004: 2P* -425.830493223 Ry :2P 004: 2P -395.465141383 Ry :3S 004: 3S -95.621069631 Ry :3PP004: 3P* -84.755107932 Ry :3P 004: 3P -78.836625896 Ry :3DD004: 3D* -59.814779583 Ry :3D 004: 3D -58.548621883 Ry :4S 004: 4S -18.327211426 Ry :4PP004: 4P* -14.330423507 Ry :4P 004: 4P -13.072687126 Ry :4DD004: 4D* -6.524349064 Ry :4D 004: 4D -6.306246649 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198607 0.000000 14883.122050 14889.320657 :RTO002: 2 12.229404 0.000000 2355.950244 2368.179648 :RTO003: 3 15.205205 0.000000 304.046963 319.252168 :RTO004: 4 321.398617 0.000000 350518.759475 350840.158093 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7185375 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669848 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060075 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189190 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435411 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7302524 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667724 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056278 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189192 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435544 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010585 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003409 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000699 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000599 :DIS : CHARGE DISTANCE ( 0.0010585 for atom 1 spin 1) 0.0003823 :BIG check (qbig,qrms,qtot) 0.353D-03 0.395D-03 0.382D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73665 DISTAN 0.0002082 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002790 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.319D+01 :INFO : Number of Memory Steps 8 Skipping 472 :INFO : Reduction 3.9147 Expected 0.9856 Next 0.1787 All 4.6332 :INFO : Bounds 0.507D-01 0.200D+00 0.559D+00 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 3.192 RED 3.915 PRED 0.986 NEXT 0.179 :INFO : DMIXM and Projections 0.507D-01 0.179D+00 :DIRP : |BROYD|= 0.221D-03 |PRATT|= 0.127D-03 ANGLE= 62.0 DEGREES :DIRB : |BROYD|= 0.676D-03 |PRATT|= 0.607D-03 ANGLE= 45.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301964 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667691 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056606 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189175 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435546 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549776 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.580 0.000 0.000 48.580 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.978 0.000 0.000 127.978 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.580 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.978 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.580000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.978000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE868:868. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51523E+00 :EFG001: EFG = 1.59262 *10**21 V / m**2 V20 TOT/SRF= 1.37925 -0.07405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79631 0.00000 0.00000 -0.79631 0.00000 0.00000 0.00000 -0.79631 0.00000 0.00000 -0.79631 0.00000 0.00000 0.00000 1.59262 0.00000 0.00000 1.59262 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.47429 *10**21 V / m**2 V20 TOT/SRF= -0.41075 -0.05020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23715 0.00000 0.00000 0.23715 0.00000 0.00000 0.00000 0.23715 0.00000 0.00000 0.23715 0.00000 0.00000 0.00000 -0.47429 0.00000 0.00000 -0.47429 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66615E+00 :EFG003: EFG = 1.22700 *10**21 V / m**2 V20 TOT/SRF= 1.06261 -0.05373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61350 0.00000 0.00000 -0.61350 0.00000 0.00000 0.00000 -0.61350 0.00000 0.00000 -0.61350 0.00000 0.00000 0.00000 1.22700 0.00000 0.00000 1.22700 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10416E+00 :EFG004: EFG = 1.10147 *10**21 V / m**2 V20 TOT/SRF= 0.95390 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55074 0.00000 0.00000 -0.55074 0.00000 0.00000 0.00000 -0.55074 0.00000 0.00000 -0.55074 0.00000 0.00000 0.00000 1.10147 0.00000 0.00000 1.10147 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.089 0.000 0.000 448.089 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 922.542 0.000 0.000 922.542 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682801E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682801E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816754E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816754E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748184E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748184E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125546E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125546E-02 :DEN : DENSITY INTEGRALS = -15949.672827 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22502 -0.39648 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61765 0.22502 -0.84267 v5,v5c,v5x -1.21098 -0.39648 -0.81450 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00382 -0.64522 v5,v5c,v5x 0.35860 1.00382 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186048 -3.3186048 -3.3135000 -3.3135000 -3.3047367 :EIG00006: -3.3035893 -1.6915407 -1.6740992 -0.7679387 -0.6603362 :EIG00011: -0.5032308 -0.5032308 -0.4785133 -0.4682043 -0.4682043 :EIG00016: -0.3798239 -0.2202780 -0.1125389 0.2689581 0.3085618 :EIG00021: 0.3146059 0.3305815 0.3305815 0.3435607 0.3435607 :EIG00026: 0.3572954 0.4009234 0.4064627 0.4064627 0.4521302 :EIG00031: 0.4521302 0.5171996 0.5503756 0.5810105 0.5851900 :EIG00036: 0.5851900 0.6051323 0.7367647 0.7876942 0.8006970 :EIG00041: 0.8006970 0.8124212 0.8751120 0.8800900 0.8892689 :EIG00046: 0.8892689 0.8987990 0.8987990 0.9006112 0.9022589 :EIG00051: 0.9106289 0.9106289 0.9147804 0.9194116 0.9239734 :EIG00056: 0.9239734 0.9550135 0.9734422 1.0000413 1.0323507 :EIG00061: 1.0557054 1.0892112 1.1239611 1.1239611 1.1247532 :EIG00066: 1.1299660 1.1299660 1.2248979 1.2981029 1.2981029 :EIG00071: 1.3101652 1.3895737 1.4508692 1.4508692 1.4802440 :EIG00076: 1.5034506 1.5182919 1.5730415 1.6779646 1.6779646 :EIG00081: 1.7019850 1.7509145 1.7509145 1.9063423 1.9476734 :EIG00086: 1.9476734 1.9626654 1.9910147 1.9910147 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383739 0.448776 2.00000000 :BAN00029: 29 0.400947 0.452659 2.00000000 :BAN00030: 30 0.424896 0.462919 2.00000000 :BAN00031: 31 0.452130 0.478033 2.00000000 :BAN00032: 32 0.464614 0.523114 2.00000000 :BAN00033: 33 0.491640 0.550376 2.00000000 :BAN00034: 34 0.493116 0.585629 1.99844691 :BAN00035: 35 0.521289 0.585629 1.99699436 :BAN00036: 36 0.530539 0.599385 1.77833210 :BAN00037: 37 0.550726 0.708089 0.12082983 :BAN00038: 38 0.552219 0.738340 0.10539681 :BAN00039: 39 0.627766 0.788765 0.00000000 :BAN00040: 40 0.628191 0.800697 0.00000000 :BAN00041: 41 0.791689 0.876821 0.00000000 :BAN00042: 42 0.812421 0.878020 0.00000000 :BAN00043: 43 0.856642 0.884028 0.00000000 Energy to separate low and high energystates: 0.16505 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08381 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868499 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1098 0.0246 2.0966 4.2800 0.0000 1.2472 1.2996 1.0870 2.4761 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3174 0.4108 6.0194 0.5064 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.813793 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906925 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6882 0.0983 0.0102 0.5636 1.1246 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3348 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4129 1.6704 0.4121 0.0969 0.5000 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.372017 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418919 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3253 0.0161 0.3701 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.302861 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446344 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3481 0.3605 0.3466 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.123824 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.384104587 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1574370271 = 26.110496384 sum_i Sigma_oo(i)*n(i)/2= 81.5217450822 *n/2= 81.5211724778 :EORB -0.641457336112 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212592860 Ry :2S 001: 2S -59.140250006 Ry :2PP001: 2P* -50.842189558 Ry :2P 001: 2P -49.924788876 Ry :3S 001: 3S -5.805544931 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.473 0.000 0.000 -399.473 :1S 002: 1S -152.080502341 Ry :2S 002: 2S -11.709675596 Ry :2PP002: 2P* -8.115048507 Ry :2P 002: 2P -8.047733118 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507847634 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 794.576 0.000 0.000 -794.576 :1S 004: 1S -2844.632002552 Ry :2S 004: 2S -451.616178969 Ry :2PP004: 2P* -425.830483983 Ry :2P 004: 2P -395.465132300 Ry :3S 004: 3S -95.621064512 Ry :3PP004: 3P* -84.755102642 Ry :3P 004: 3P -78.836620761 Ry :3DD004: 3D* -59.814773990 Ry :3D 004: 3D -58.548616350 Ry :4S 004: 4S -18.327207997 Ry :4PP004: 4P* -14.330420044 Ry :4P 004: 4P -13.072683657 Ry :4DD004: 4D* -6.524345492 Ry :4D 004: 4D -6.306243070 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198715 0.000000 14883.121722 14889.320436 :RTO002: 2 12.229325 0.000000 2355.950217 2368.179542 :RTO003: 3 15.205216 0.000000 304.046969 319.252184 :RTO004: 4 321.398691 0.000000 350518.760931 350840.159622 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7185900 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669732 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059940 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189190 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435397 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301964 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667691 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056606 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189175 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435546 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009582 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002994 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000640 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000521 :DIS : CHARGE DISTANCE ( 0.0009582 for atom 1 spin 1) 0.0003434 :BIG check (qbig,qrms,qtot) 0.319D-03 0.356D-03 0.343D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73671 DISTAN 0.0001955 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002538 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.325D+01 :INFO : Number of Memory Steps 8 Skipping 473 :INFO : Reduction 0.9246 Expected 0.1787 Next 0.1965 All 0.9111 :INFO : Bounds 0.557D-01 0.200D+00 0.509D+00 0.557D-01 :DIRM : MEMORY 8/8 RESCALE 3.246 RED 0.925 PRED 0.179 NEXT 0.196 :INFO : DMIXM and Projections 0.557D-01 0.196D+00 :DIRP : |BROYD|= 0.249D-04 |PRATT|= 0.133D-03 ANGLE= 120.9 DEGREES :DIRB : |BROYD|= 0.886D-04 |PRATT|= 0.607D-03 ANGLE= 137.9 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7302048 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667699 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056562 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189175 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435541 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549776 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.616 0.000 0.000 48.616 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.966 0.000 0.000 127.966 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.616 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.966 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.616000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.966000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE869:869. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51523E+00 :EFG001: EFG = 1.59234 *10**21 V / m**2 V20 TOT/SRF= 1.37900 -0.07405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79617 0.00000 0.00000 -0.79617 0.00000 0.00000 0.00000 -0.79617 0.00000 0.00000 -0.79617 0.00000 0.00000 0.00000 1.59234 0.00000 0.00000 1.59234 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.47429 *10**21 V / m**2 V20 TOT/SRF= -0.41074 -0.05019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23714 0.00000 0.00000 0.23714 0.00000 0.00000 0.00000 0.23714 0.00000 0.00000 0.23714 0.00000 0.00000 0.00000 -0.47429 0.00000 0.00000 -0.47429 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66615E+00 :EFG003: EFG = 1.22702 *10**21 V / m**2 V20 TOT/SRF= 1.06263 -0.05373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61351 0.00000 0.00000 -0.61351 0.00000 0.00000 0.00000 -0.61351 0.00000 0.00000 -0.61351 0.00000 0.00000 0.00000 1.22702 0.00000 0.00000 1.22702 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10415E+00 :EFG004: EFG = 1.10144 *10**21 V / m**2 V20 TOT/SRF= 0.95387 0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55072 0.00000 0.00000 -0.55072 0.00000 0.00000 0.00000 -0.55072 0.00000 0.00000 -0.55072 0.00000 0.00000 0.00000 1.10144 0.00000 0.00000 1.10144 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 448.049 0.000 0.000 448.049 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 922.502 0.000 0.000 922.502 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682548E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682548E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816779E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816779E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748185E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748185E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125546E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125546E-02 :DEN : DENSITY INTEGRALS = -15949.672515 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22502 -0.39648 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61765 0.22502 -0.84267 v5,v5c,v5x -1.21098 -0.39648 -0.81450 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00382 -0.64522 v5,v5c,v5x 0.35860 1.00382 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186066 -3.3186066 -3.3135018 -3.3135018 -3.3047369 :EIG00006: -3.3035894 -1.6915417 -1.6741001 -0.7679397 -0.6603371 :EIG00011: -0.5032317 -0.5032317 -0.4785141 -0.4682052 -0.4682052 :EIG00016: -0.3798246 -0.2202775 -0.1125390 0.2689575 0.3085616 :EIG00021: 0.3146050 0.3305807 0.3305807 0.3435609 0.3435609 :EIG00026: 0.3572949 0.4009228 0.4064630 0.4064630 0.4521293 :EIG00031: 0.4521293 0.5171998 0.5503744 0.5810101 0.5851900 :EIG00036: 0.5851900 0.6051308 0.7367640 0.7876938 0.8006964 :EIG00041: 0.8006964 0.8124206 0.8751113 0.8800890 0.8892678 :EIG00046: 0.8892678 0.8987980 0.8987980 0.9006101 0.9022579 :EIG00051: 0.9106278 0.9106278 0.9147804 0.9194104 0.9239724 :EIG00056: 0.9239724 0.9550125 0.9734416 1.0000404 1.0323503 :EIG00061: 1.0557045 1.0892113 1.1239609 1.1239609 1.1247522 :EIG00066: 1.1299658 1.1299658 1.2248974 1.2981023 1.2981023 :EIG00071: 1.3101649 1.3895734 1.4508688 1.4508688 1.4802439 :EIG00076: 1.5034510 1.5182915 1.5730408 1.6779647 1.6779647 :EIG00081: 1.7019855 1.7509137 1.7509137 1.9063421 1.9476728 :EIG00086: 1.9476728 1.9626656 1.9910149 1.9910149 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383739 0.448776 2.00000000 :BAN00029: 29 0.400947 0.452659 2.00000000 :BAN00030: 30 0.424895 0.462919 2.00000000 :BAN00031: 31 0.452129 0.478033 2.00000000 :BAN00032: 32 0.464614 0.523114 2.00000000 :BAN00033: 33 0.491639 0.550374 2.00000000 :BAN00034: 34 0.493116 0.585629 1.99844627 :BAN00035: 35 0.521289 0.585629 1.99699269 :BAN00036: 36 0.530538 0.599384 1.77833357 :BAN00037: 37 0.550725 0.708088 0.12083010 :BAN00038: 38 0.552219 0.738339 0.10539737 :BAN00039: 39 0.627766 0.788764 0.00000000 :BAN00040: 40 0.628190 0.800696 0.00000000 :BAN00041: 41 0.791688 0.876820 0.00000000 :BAN00042: 42 0.812421 0.878019 0.00000000 :BAN00043: 43 0.856642 0.884027 0.00000000 Energy to separate low and high energystates: 0.16505 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08381 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868501 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1098 0.0246 2.0966 4.2800 0.0000 1.2472 1.2996 1.0870 2.4761 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3174 0.4107 6.0194 0.5064 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.814243 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906926 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6882 0.0983 0.0102 0.5636 1.1246 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1472 0.0178 -0.3348 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4129 1.6704 0.4121 0.0969 0.5000 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.372053 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418920 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3253 0.0161 0.3701 0.0041 0.3575 :VZZ003: EFG INSIDE SPHERE 3 = 1.302859 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446344 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2883 0.3481 0.3605 0.3466 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.123754 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.384150533 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1574370271 = 26.110496384 sum_i Sigma_oo(i)*n(i)/2= 81.5217450822 *n/2= 81.5211724778 :EORB -0.641457336112 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212597683 Ry :2S 001: 2S -59.140254665 Ry :2PP001: 2P* -50.842194289 Ry :2P 001: 2P -49.924793599 Ry :3S 001: 3S -5.805546407 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.441 0.000 0.000 -399.441 :1S 002: 1S -152.080505840 Ry :2S 002: 2S -11.709678166 Ry :2PP002: 2P* -8.115051152 Ry :2P 002: 2P -8.047735759 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507849133 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 794.541 0.000 0.000 -794.541 :1S 004: 1S -2844.632003543 Ry :2S 004: 2S -451.616180055 Ry :2PP004: 2P* -425.830485051 Ry :2P 004: 2P -395.465133375 Ry :3S 004: 3S -95.621065690 Ry :3PP004: 3P* -84.755103816 Ry :3P 004: 3P -78.836621938 Ry :3DD004: 3D* -59.814775159 Ry :3D 004: 3D -58.548617521 Ry :4S 004: 4S -18.327209130 Ry :4PP004: 4P* -14.330421171 Ry :4P 004: 4P -13.072684777 Ry :4DD004: 4D* -6.524346599 Ry :4D 004: 4D -6.306244175 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198698 0.000000 14883.121783 14889.320481 :RTO002: 2 12.229335 0.000000 2355.950226 2368.179561 :RTO003: 3 15.205217 0.000000 304.046969 319.252186 :RTO004: 4 321.398703 0.000000 350518.760920 350840.159623 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7185809 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669753 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059956 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189196 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435401 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7302048 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667699 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056562 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189175 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435541 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009739 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003047 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000631 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000521 :DIS : CHARGE DISTANCE ( 0.0009739 for atom 1 spin 1) 0.0003484 :BIG check (qbig,qrms,qtot) 0.325D-03 0.362D-03 0.348D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73670 DISTAN 0.0001972 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002576 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.330D+01 :INFO : Number of Memory Steps 8 Skipping 474 :INFO : Reduction 1.0116 Expected 0.1965 Next 0.1446 All 1.0145 :INFO : Bounds 0.549D-01 0.200D+00 0.692D+00 0.549D-01 :DIRM : MEMORY 8/8 RESCALE 3.305 RED 1.012 PRED 0.196 NEXT 0.145 :INFO : DMIXM and Projections 0.549D-01 0.145D+00 :DIRP : |BROYD|= 0.401D-03 |PRATT|= 0.134D-03 ANGLE= 117.2 DEGREES :DIRB : |BROYD|= 0.114D-02 |PRATT|= 0.608D-03 ANGLE= 128.7 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7302991 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667871 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056160 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189121 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435353 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549776 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.608 0.000 0.000 48.608 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.961 0.000 0.000 127.961 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.608 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.961 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.608000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.961000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE870:870. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51526E+00 :EFG001: EFG = 1.59030 *10**21 V / m**2 V20 TOT/SRF= 1.37724 -0.07408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79515 0.00000 0.00000 -0.79515 0.00000 0.00000 0.00000 -0.79515 0.00000 0.00000 -0.79515 0.00000 0.00000 0.00000 1.59030 0.00000 0.00000 1.59030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.47385 *10**21 V / m**2 V20 TOT/SRF= -0.41037 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23693 0.00000 0.00000 0.23693 0.00000 0.00000 0.00000 0.23693 0.00000 0.00000 0.23693 0.00000 0.00000 0.00000 -0.47385 0.00000 0.00000 -0.47385 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66615E+00 :EFG003: EFG = 1.22649 *10**21 V / m**2 V20 TOT/SRF= 1.06217 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61325 0.00000 0.00000 -0.61325 0.00000 0.00000 0.00000 -0.61325 0.00000 0.00000 -0.61325 0.00000 0.00000 0.00000 1.22649 0.00000 0.00000 1.22649 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10415E+00 :EFG004: EFG = 1.10369 *10**21 V / m**2 V20 TOT/SRF= 0.95583 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55185 0.00000 0.00000 -0.55185 0.00000 0.00000 0.00000 -0.55185 0.00000 0.00000 -0.55185 0.00000 0.00000 0.00000 1.10369 0.00000 0.00000 1.10369 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.530 0.000 0.000 447.530 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.158 0.000 0.000 920.158 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683090E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683090E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816365E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816365E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748157E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748157E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125507E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125507E-02 :DEN : DENSITY INTEGRALS = -15949.667142 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22502 -0.39648 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61765 0.22502 -0.84267 v5,v5c,v5x -1.21097 -0.39648 -0.81449 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00382 -0.64522 v5,v5c,v5x 0.35860 1.00382 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186346 -3.3186346 -3.3135301 -3.3135301 -3.3047409 :EIG00006: -3.3035935 -1.6915583 -1.6741175 -0.7679556 -0.6603508 :EIG00011: -0.5032435 -0.5032435 -0.4785314 -0.4682180 -0.4682180 :EIG00016: -0.3798377 -0.2202736 -0.1125410 0.2689479 0.3085545 :EIG00021: 0.3145938 0.3305693 0.3305693 0.3435620 0.3435620 :EIG00026: 0.3572871 0.4009113 0.4064658 0.4064658 0.4521160 :EIG00031: 0.4521160 0.5172008 0.5503540 0.5810022 0.5851873 :EIG00036: 0.5851873 0.6051066 0.7367500 0.7876828 0.8006861 :EIG00041: 0.8006861 0.8124056 0.8750999 0.8800680 0.8892470 :EIG00046: 0.8892470 0.8987715 0.8987715 0.9005840 0.9022338 :EIG00051: 0.9106003 0.9106003 0.9147755 0.9193838 0.9239507 :EIG00056: 0.9239507 0.9550004 0.9734250 1.0000275 1.0323387 :EIG00061: 1.0556952 1.0892120 1.1239539 1.1239539 1.1247374 :EIG00066: 1.1299606 1.1299606 1.2248947 1.2980906 1.2980906 :EIG00071: 1.3101614 1.3895673 1.4508622 1.4508622 1.4802402 :EIG00076: 1.5034554 1.5182824 1.5730332 1.6779633 1.6779633 :EIG00081: 1.7019909 1.7509045 1.7509045 1.9063382 1.9476674 :EIG00086: 1.9476674 1.9626697 1.9910137 1.9910137 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383729 0.448777 2.00000000 :BAN00029: 29 0.400935 0.452648 2.00000000 :BAN00030: 30 0.424884 0.462914 2.00000000 :BAN00031: 31 0.452116 0.478024 2.00000000 :BAN00032: 32 0.464610 0.523115 2.00000000 :BAN00033: 33 0.491627 0.550354 2.00000000 :BAN00034: 34 0.493108 0.585626 1.99843850 :BAN00035: 35 0.521279 0.585626 1.99697178 :BAN00036: 36 0.530529 0.599374 1.77834757 :BAN00037: 37 0.550714 0.708075 0.12083493 :BAN00038: 38 0.552208 0.738325 0.10540721 :BAN00039: 39 0.627750 0.788753 0.00000000 :BAN00040: 40 0.628175 0.800686 0.00000000 :BAN00041: 41 0.791677 0.876799 0.00000000 :BAN00042: 42 0.812406 0.877997 0.00000000 :BAN00043: 43 0.856622 0.884004 0.00000000 Energy to separate low and high energystates: 0.16506 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08380 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65451 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868534 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1099 0.0246 2.0966 4.2800 0.0000 1.2472 1.2997 1.0870 2.4760 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3173 0.4107 6.0195 0.5063 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.820504 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906933 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6882 0.0983 0.0102 0.5636 1.1246 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1472 0.0178 -0.3348 0.0014 -1.4308 0.0004 -1.9311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4129 1.6705 0.4121 0.0969 0.5000 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.372590 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418943 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3253 0.0161 0.3701 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.303032 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446353 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3480 0.3605 0.3466 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.121364 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.384926689 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1574370271 = 26.110496384 sum_i Sigma_oo(i)*n(i)/2= 81.5217450822 *n/2= 81.5211724778 :EORB -0.641457336112 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212705416 Ry :2S 001: 2S -59.140330567 Ry :2PP001: 2P* -50.842274724 Ry :2P 001: 2P -49.924873621 Ry :3S 001: 3S -5.805569381 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.063 0.000 0.000 -399.063 :1S 002: 1S -152.080561240 Ry :2S 002: 2S -11.709712012 Ry :2PP002: 2P* -8.115086726 Ry :2P 002: 2P -8.047771244 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507900111 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.426 0.000 0.000 -792.426 :1S 004: 1S -2844.631993086 Ry :2S 004: 2S -451.616182630 Ry :2PP004: 2P* -425.830484800 Ry :2P 004: 2P -395.465134114 Ry :3S 004: 3S -95.621089265 Ry :3PP004: 3P* -84.755126422 Ry :3P 004: 3P -78.836645383 Ry :3DD004: 3D* -59.814796149 Ry :3D 004: 3D -58.548638844 Ry :4S 004: 4S -18.327239473 Ry :4PP004: 4P* -14.330451160 Ry :4P 004: 4P -13.072714515 Ry :4DD004: 4D* -6.524375384 Ry :4D 004: 4D -6.306272852 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198504 0.000000 14883.122998 14889.321502 :RTO002: 2 12.229429 0.000000 2355.950448 2368.179877 :RTO003: 3 15.205309 0.000000 304.047027 319.252337 :RTO004: 4 321.399505 0.000000 350518.766975 350840.166480 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7184378 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670081 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060022 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189434 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435485 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7302991 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667871 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056160 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189121 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435353 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011767 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003451 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000256 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000222 :DIS : CHARGE DISTANCE ( 0.0011767 for atom 1 spin 1) 0.0003924 :BIG check (qbig,qrms,qtot) 0.392D-03 0.434D-03 0.392D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73677 DISTAN 0.0002209 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0003043 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 475 :INFO : Reduction 1.1512 Expected 0.1446 Next 0.1304 All 1.1783 :INFO : Bounds 0.466D-01 0.200D+00 0.767D+00 0.466D-01 :DIRM : MEMORY 8/8 RESCALE 3.374 RED 1.151 PRED 0.145 NEXT 0.130 :INFO : DMIXM and Projections 0.466D-01 0.130D+00 :DIRP : |BROYD|= 0.637D-04 |PRATT|= 0.130D-03 ANGLE= 120.8 DEGREES :DIRB : |BROYD|= 0.117D-03 |PRATT|= 0.608D-03 ANGLE= 96.8 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7302985 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667866 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056152 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189124 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435366 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549778 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.467 0.000 0.000 48.467 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.732 0.000 0.000 127.732 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.467 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.732 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.467000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.732000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE871:871. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51526E+00 :EFG001: EFG = 1.58949 *10**21 V / m**2 V20 TOT/SRF= 1.37654 -0.07409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79474 0.00000 0.00000 -0.79474 0.00000 0.00000 0.00000 -0.79474 0.00000 0.00000 -0.79474 0.00000 0.00000 0.00000 1.58949 0.00000 0.00000 1.58949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33862E+00 :EFG002: EFG = -0.47394 *10**21 V / m**2 V20 TOT/SRF= -0.41044 -0.05013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23697 0.00000 0.00000 0.23697 0.00000 0.00000 0.00000 0.23697 0.00000 0.00000 0.23697 0.00000 0.00000 0.00000 -0.47394 0.00000 0.00000 -0.47394 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66615E+00 :EFG003: EFG = 1.22653 *10**21 V / m**2 V20 TOT/SRF= 1.06221 -0.05373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61326 0.00000 0.00000 -0.61326 0.00000 0.00000 0.00000 -0.61326 0.00000 0.00000 -0.61326 0.00000 0.00000 0.00000 1.22653 0.00000 0.00000 1.22653 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10415E+00 :EFG004: EFG = 1.10252 *10**21 V / m**2 V20 TOT/SRF= 0.95481 0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55126 0.00000 0.00000 -0.55126 0.00000 0.00000 0.00000 -0.55126 0.00000 0.00000 -0.55126 0.00000 0.00000 0.00000 1.10252 0.00000 0.00000 1.10252 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.608 0.000 0.000 447.608 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 920.416 0.000 0.000 920.416 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683334E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4683334E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816324E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816324E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748146E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748146E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125524E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125524E-02 :DEN : DENSITY INTEGRALS = -15949.667314 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22502 -0.39649 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61765 0.22502 -0.84267 v5,v5c,v5x -1.21098 -0.39649 -0.81449 :VZERY:v0,v0c,v0x -0.76719 0.00000 -0.76719 v5,v5c,v5x -0.76719 0.00000 -0.76719 :VZERX:v0,v0c,v0x 0.35860 1.00382 -0.64522 v5,v5c,v5x 0.35860 1.00382 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186371 -3.3186371 -3.3135325 -3.3135325 -3.3047413 :EIG00006: -3.3035939 -1.6915572 -1.6741163 -0.7679548 -0.6603502 :EIG00011: -0.5032426 -0.5032426 -0.4785305 -0.4682170 -0.4682170 :EIG00016: -0.3798372 -0.2202749 -0.1125420 0.2689475 0.3085541 :EIG00021: 0.3145945 0.3305697 0.3305697 0.3435610 0.3435610 :EIG00026: 0.3572864 0.4009086 0.4064646 0.4064646 0.4521164 :EIG00031: 0.4521164 0.5172004 0.5503513 0.5810022 0.5851861 :EIG00036: 0.5851861 0.6051039 0.7367505 0.7876837 0.8006857 :EIG00041: 0.8006857 0.8124072 0.8750981 0.8800692 0.8892485 :EIG00046: 0.8892485 0.8987732 0.8987732 0.9005858 0.9022352 :EIG00051: 0.9106021 0.9106021 0.9147757 0.9193853 0.9239521 :EIG00056: 0.9239521 0.9550014 0.9734258 1.0000281 1.0323397 :EIG00061: 1.0556959 1.0892117 1.1239538 1.1239538 1.1247382 :EIG00066: 1.1299606 1.1299606 1.2248940 1.2980909 1.2980909 :EIG00071: 1.3101619 1.3895673 1.4508618 1.4508618 1.4802394 :EIG00076: 1.5034551 1.5182825 1.5730331 1.6779628 1.6779628 :EIG00081: 1.7019898 1.7509045 1.7509045 1.9063387 1.9476672 :EIG00086: 1.9476672 1.9626694 1.9910136 1.9910136 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383729 0.448776 2.00000000 :BAN00029: 29 0.400932 0.452648 2.00000000 :BAN00030: 30 0.424884 0.462913 2.00000000 :BAN00031: 31 0.452116 0.478022 2.00000000 :BAN00032: 32 0.464609 0.523115 2.00000000 :BAN00033: 33 0.491627 0.550351 2.00000000 :BAN00034: 34 0.493107 0.585625 1.99843993 :BAN00035: 35 0.521278 0.585625 1.99697513 :BAN00036: 36 0.530528 0.599374 1.77833751 :BAN00037: 37 0.550713 0.708075 0.12083777 :BAN00038: 38 0.552207 0.738326 0.10540966 :BAN00039: 39 0.627748 0.788753 0.00000000 :BAN00040: 40 0.628173 0.800686 0.00000000 :BAN00041: 41 0.791677 0.876801 0.00000000 :BAN00042: 42 0.812407 0.877999 0.00000000 :BAN00043: 43 0.856624 0.884005 0.00000000 Energy to separate low and high energystates: 0.16506 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08380 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65451 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868545 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1099 0.0246 2.0966 4.2800 0.0000 1.2471 1.2997 1.0871 2.4760 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3173 0.4107 6.0195 0.5063 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.820960 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906932 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6882 0.0983 0.0102 0.5636 1.1246 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1472 0.0178 -0.3348 0.0014 -1.4308 0.0004 -1.9311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4129 1.6705 0.4121 0.0969 0.5000 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.372545 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418942 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3253 0.0161 0.3701 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.303033 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446351 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3480 0.3605 0.3466 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.121493 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.384958273 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1574370271 = 26.110496384 sum_i Sigma_oo(i)*n(i)/2= 81.5217450822 *n/2= 81.5211724778 :EORB -0.641457336112 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212706527 Ry :2S 001: 2S -59.140331595 Ry :2PP001: 2P* -50.842275774 Ry :2P 001: 2P -49.924874669 Ry :3S 001: 3S -5.805571134 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.136 0.000 0.000 -399.136 :1S 002: 1S -152.080560996 Ry :2S 002: 2S -11.709712659 Ry :2PP002: 2P* -8.115087305 Ry :2P 002: 2P -8.047771826 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507897015 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 792.653 0.000 0.000 -792.653 :1S 004: 1S -2844.631990440 Ry :2S 004: 2S -451.616179832 Ry :2PP004: 2P* -425.830482025 Ry :2P 004: 2P -395.465131331 Ry :3S 004: 3S -95.621086496 Ry :3PP004: 3P* -84.755123649 Ry :3P 004: 3P -78.836642622 Ry :3DD004: 3D* -59.814793360 Ry :3D 004: 3D -58.548636058 Ry :4S 004: 4S -18.327237381 Ry :4PP004: 4P* -14.330449102 Ry :4P 004: 4P -13.072712503 Ry :4DD004: 4D* -6.524373455 Ry :4D 004: 4D -6.306270937 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198510 0.000000 14883.123093 14889.321602 :RTO002: 2 12.229432 0.000000 2355.950429 2368.179862 :RTO003: 3 15.205303 0.000000 304.047023 319.252326 :RTO004: 4 321.399442 0.000000 350518.766866 350840.166308 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7184256 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8670188 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060013 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189417 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435465 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7302985 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667866 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056152 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189124 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435366 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011809 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003451 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000252 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000227 :DIS : CHARGE DISTANCE ( 0.0011809 for atom 1 spin 1) 0.0003935 :BIG check (qbig,qrms,qtot) 0.394D-03 0.435D-03 0.393D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73676 DISTAN 0.0002236 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0003058 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.345D+01 :INFO : Number of Memory Steps 8 Skipping 476 :INFO : Reduction 1.0086 Expected 0.1304 Next 0.0734 All 1.0052 :INFO : Bounds 0.463D-01 0.200D+00 0.136D+01 0.463D-01 :DIRM : MEMORY 8/8 RESCALE 3.449 RED 1.009 PRED 0.130 NEXT 0.073 :INFO : DMIXM and Projections 0.463D-01 0.734D-01 :DIRP : |BROYD|= 0.754D-03 |PRATT|= 0.134D-03 ANGLE= 47.7 DEGREES :DIRB : |BROYD|= 0.142D-02 |PRATT|= 0.609D-03 ANGLE= 62.9 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7302495 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667776 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056520 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189122 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435334 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549779 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.472 0.000 0.000 48.472 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.763 0.000 0.000 127.763 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.472 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.763 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.472000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.763000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE872:872. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51525E+00 :EFG001: EFG = 1.59951 *10**21 V / m**2 V20 TOT/SRF= 1.38522 -0.07400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79975 0.00000 0.00000 -0.79975 0.00000 0.00000 0.00000 -0.79975 0.00000 0.00000 -0.79975 0.00000 0.00000 0.00000 1.59951 0.00000 0.00000 1.59951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.47322 *10**21 V / m**2 V20 TOT/SRF= -0.40982 -0.05018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23661 0.00000 0.00000 0.23661 0.00000 0.00000 0.00000 0.23661 0.00000 0.00000 0.23661 0.00000 0.00000 0.00000 -0.47322 0.00000 0.00000 -0.47322 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66616E+00 :EFG003: EFG = 1.22631 *10**21 V / m**2 V20 TOT/SRF= 1.06202 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61316 0.00000 0.00000 -0.61316 0.00000 0.00000 0.00000 -0.61316 0.00000 0.00000 -0.61316 0.00000 0.00000 0.00000 1.22631 0.00000 0.00000 1.22631 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10415E+00 :EFG004: EFG = 1.11390 *10**21 V / m**2 V20 TOT/SRF= 0.96467 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55695 0.00000 0.00000 -0.55695 0.00000 0.00000 0.00000 -0.55695 0.00000 0.00000 -0.55695 0.00000 0.00000 0.00000 1.11390 0.00000 0.00000 1.11390 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.160 0.000 0.000 447.160 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.895 0.000 0.000 918.895 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681097E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681097E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816905E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2816905E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748282E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748282E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125373E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125373E-02 :DEN : DENSITY INTEGRALS = -15949.668534 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22503 -0.39643 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61764 0.22503 -0.84268 v5,v5c,v5x -1.21094 -0.39643 -0.81450 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00382 -0.64522 v5,v5c,v5x 0.35860 1.00382 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186032 -3.3186032 -3.3134986 -3.3134986 -3.3047436 :EIG00006: -3.3035962 -1.6915565 -1.6741162 -0.7679515 -0.6603445 :EIG00011: -0.5032418 -0.5032418 -0.4785289 -0.4682172 -0.4682172 :EIG00016: -0.3798334 -0.2202657 -0.1125326 0.2689571 0.3085589 :EIG00021: 0.3145970 0.3305744 0.3305744 0.3435657 0.3435657 :EIG00026: 0.3572972 0.4009357 0.4064713 0.4064713 0.4521226 :EIG00031: 0.4521226 0.5171972 0.5503838 0.5810023 0.5851936 :EIG00036: 0.5851936 0.6051384 0.7367529 0.7876798 0.8006917 :EIG00041: 0.8006917 0.8124008 0.8751188 0.8800714 0.8892477 :EIG00046: 0.8892477 0.8987713 0.8987713 0.9005833 0.9022360 :EIG00051: 0.9106009 0.9106009 0.9147756 0.9193866 0.9239517 :EIG00056: 0.9239517 0.9550006 0.9734266 1.0000317 1.0323363 :EIG00061: 1.0556972 1.0892135 1.1239582 1.1239582 1.1247395 :EIG00066: 1.1299643 1.1299643 1.2249035 1.2980944 1.2980944 :EIG00071: 1.3101597 1.3895694 1.4508691 1.4508691 1.4802467 :EIG00076: 1.5034538 1.5182855 1.5730398 1.6779670 1.6779670 :EIG00081: 1.7019958 1.7509113 1.7509113 1.9063351 1.9476732 :EIG00086: 1.9476732 1.9626695 1.9910147 1.9910147 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383737 0.448783 2.00000000 :BAN00029: 29 0.400959 0.452654 2.00000000 :BAN00030: 30 0.424890 0.462921 2.00000000 :BAN00031: 31 0.452123 0.478041 2.00000000 :BAN00032: 32 0.464616 0.523112 2.00000000 :BAN00033: 33 0.491635 0.550384 2.00000000 :BAN00034: 34 0.493121 0.585633 1.99843271 :BAN00035: 35 0.521294 0.585633 1.99695978 :BAN00036: 36 0.530538 0.599375 1.77842646 :BAN00037: 37 0.550728 0.708083 0.12080484 :BAN00038: 38 0.552221 0.738331 0.10537621 :BAN00039: 39 0.627770 0.788756 0.00000000 :BAN00040: 40 0.628195 0.800692 0.00000000 :BAN00041: 41 0.791682 0.876802 0.00000000 :BAN00042: 42 0.812401 0.878000 0.00000000 :BAN00043: 43 0.856621 0.884004 0.00000000 Energy to separate low and high energystates: 0.16507 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08380 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868462 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1098 0.0246 2.0966 4.2800 0.0000 1.2472 1.2996 1.0869 2.4760 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3173 0.4108 6.0194 0.5064 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.812191 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906925 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6882 0.0983 0.0102 0.5636 1.1246 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1472 0.0178 -0.3348 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4129 1.6705 0.4121 0.0969 0.5000 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.372620 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418942 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3253 0.0161 0.3701 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.302963 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446361 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3481 0.3605 0.3466 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.121496 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.384328864 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1574370271 = 26.110496384 sum_i Sigma_oo(i)*n(i)/2= 81.5217450822 *n/2= 81.5211724778 :EORB -0.641457336112 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212646949 Ry :2S 001: 2S -59.140286962 Ry :2PP001: 2P* -50.842228806 Ry :2P 001: 2P -49.924827916 Ry :3S 001: 3S -5.805547796 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.649 0.000 0.000 -398.649 :1S 002: 1S -152.080532143 Ry :2S 002: 2S -11.709686429 Ry :2PP002: 2P* -8.115060817 Ry :2P 002: 2P -8.047745357 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507899165 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.336 0.000 0.000 -791.336 :1S 004: 1S -2844.632016281 Ry :2S 004: 2S -451.616201477 Ry :2PP004: 2P* -425.830504668 Ry :2P 004: 2P -395.465153627 Ry :3S 004: 3S -95.621098723 Ry :3PP004: 3P* -84.755136343 Ry :3P 004: 3P -78.836654831 Ry :3DD004: 3D* -59.814806908 Ry :3D 004: 3D -58.548649434 Ry :4S 004: 4S -18.327240115 Ry :4PP004: 4P* -14.330451675 Ry :4P 004: 4P -13.072714754 Ry :4DD004: 4D* -6.524375339 Ry :4D 004: 4D -6.306272732 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198589 0.000000 14883.121467 14889.320055 :RTO002: 2 12.229327 0.000000 2355.950508 2368.179835 :RTO003: 3 15.205323 0.000000 304.047037 319.252360 :RTO004: 4 321.399651 0.000000 350518.765339 350840.164990 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7185858 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669356 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059943 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189417 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435566 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7302495 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667776 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056520 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189122 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435334 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010410 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003052 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000268 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000318 :DIS : CHARGE DISTANCE ( 0.0010410 for atom 1 spin 1) 0.0003512 :BIG check (qbig,qrms,qtot) 0.347D-03 0.384D-03 0.351D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73689 DISTAN 0.0001824 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002686 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 477 :INFO : Reduction 0.8476 Expected 0.0734 Next 0.0847 All 0.8753 :INFO : Bounds 0.529D-01 0.200D+00 0.118D+01 0.529D-01 :DIRM : MEMORY 8/8 RESCALE 3.540 RED 0.848 PRED 0.073 NEXT 0.085 :INFO : DMIXM and Projections 0.529D-01 0.847D-01 :DIRP : |BROYD|= 0.388D-04 |PRATT|= 0.128D-03 ANGLE= 20.9 DEGREES :DIRB : |BROYD|= 0.120D-03 |PRATT|= 0.610D-03 ANGLE= 23.1 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7302423 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667750 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056575 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189122 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435342 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549769 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.511 0.000 0.000 48.511 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.559 0.000 0.000 127.559 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.511 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.559 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.511000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.559000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE873:873. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51525E+00 :EFG001: EFG = 1.60040 *10**21 V / m**2 V20 TOT/SRF= 1.38598 -0.07399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80020 0.00000 0.00000 -0.80020 0.00000 0.00000 0.00000 -0.80020 0.00000 0.00000 -0.80020 0.00000 0.00000 0.00000 1.60040 0.00000 0.00000 1.60040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.47299 *10**21 V / m**2 V20 TOT/SRF= -0.40962 -0.05018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23650 0.00000 0.00000 0.23650 0.00000 0.00000 0.00000 0.23650 0.00000 0.00000 0.23650 0.00000 0.00000 0.00000 -0.47299 0.00000 0.00000 -0.47299 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66616E+00 :EFG003: EFG = 1.22631 *10**21 V / m**2 V20 TOT/SRF= 1.06202 -0.05369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61315 0.00000 0.00000 -0.61315 0.00000 0.00000 0.00000 -0.61315 0.00000 0.00000 -0.61315 0.00000 0.00000 0.00000 1.22631 0.00000 0.00000 1.22631 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10415E+00 :EFG004: EFG = 1.11414 *10**21 V / m**2 V20 TOT/SRF= 0.96487 0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55707 0.00000 0.00000 -0.55707 0.00000 0.00000 0.00000 -0.55707 0.00000 0.00000 -0.55707 0.00000 0.00000 0.00000 1.11414 0.00000 0.00000 1.11414 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.182 0.000 0.000 447.182 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.905 0.000 0.000 918.905 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681215E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4681215E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817014E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2817014E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748282E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748282E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125374E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125374E-02 :DEN : DENSITY INTEGRALS = -15949.668990 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22503 -0.39643 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61764 0.22503 -0.84268 v5,v5c,v5x -1.21094 -0.39643 -0.81450 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00382 -0.64522 v5,v5c,v5x 0.35860 1.00382 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3186001 -3.3186001 -3.3134954 -3.3134954 -3.3047450 :EIG00006: -3.3035976 -1.6915550 -1.6741147 -0.7679501 -0.6603429 :EIG00011: -0.5032402 -0.5032402 -0.4785279 -0.4682156 -0.4682156 :EIG00016: -0.3798325 -0.2202663 -0.1125326 0.2689583 0.3085588 :EIG00021: 0.3145986 0.3305756 0.3305756 0.3435652 0.3435652 :EIG00026: 0.3572981 0.4009372 0.4064708 0.4064708 0.4521241 :EIG00031: 0.4521241 0.5171960 0.5503865 0.5810021 0.5851932 :EIG00036: 0.5851932 0.6051414 0.7367536 0.7876802 0.8006922 :EIG00041: 0.8006922 0.8124016 0.8751202 0.8800731 0.8892495 :EIG00046: 0.8892495 0.8987727 0.8987727 0.9005849 0.9022373 :EIG00051: 0.9106024 0.9106024 0.9147755 0.9193882 0.9239535 :EIG00056: 0.9239535 0.9550022 0.9734275 1.0000330 1.0323368 :EIG00061: 1.0556987 1.0892136 1.1239587 1.1239587 1.1247404 :EIG00066: 1.1299646 1.1299646 1.2249041 1.2980951 1.2980951 :EIG00071: 1.3101601 1.3895698 1.4508697 1.4508697 1.4802469 :EIG00076: 1.5034531 1.5182857 1.5730406 1.6779668 1.6779668 :EIG00081: 1.7019950 1.7509124 1.7509124 1.9063352 1.9476739 :EIG00086: 1.9476739 1.9626691 1.9910144 1.9910144 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383738 0.448783 2.00000000 :BAN00029: 29 0.400961 0.452655 2.00000000 :BAN00030: 30 0.424892 0.462921 2.00000000 :BAN00031: 31 0.452124 0.478041 2.00000000 :BAN00032: 32 0.464616 0.523111 2.00000000 :BAN00033: 33 0.491635 0.550386 2.00000000 :BAN00034: 34 0.493121 0.585632 1.99843314 :BAN00035: 35 0.521294 0.585632 1.99696111 :BAN00036: 36 0.530538 0.599374 1.77843213 :BAN00037: 37 0.550729 0.708083 0.12080129 :BAN00038: 38 0.552222 0.738331 0.10537233 :BAN00039: 39 0.627772 0.788756 0.00000000 :BAN00040: 40 0.628197 0.800692 0.00000000 :BAN00041: 41 0.791683 0.876803 0.00000000 :BAN00042: 42 0.812402 0.878002 0.00000000 :BAN00043: 43 0.856622 0.884006 0.00000000 Energy to separate low and high energystates: 0.16506 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08380 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868459 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1098 0.0246 2.0966 4.2800 0.0000 1.2472 1.2996 1.0869 2.4761 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3173 0.4108 6.0194 0.5064 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.810982 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906924 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6882 0.0983 0.0102 0.5636 1.1246 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0275 -0.1472 0.0178 -0.3348 0.0014 -1.4307 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0804 0.4129 1.6705 0.4121 0.0969 0.5000 0.0098 0.5067 :VZZ002: EFG INSIDE SPHERE 2 = -0.372623 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418941 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6651 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3253 0.0161 0.3701 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.302960 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446359 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6653 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3481 0.3605 0.3466 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.121557 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.384262469 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1574370271 = 26.110496384 sum_i Sigma_oo(i)*n(i)/2= 81.5217450822 *n/2= 81.5211724778 :EORB -0.641457336112 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212642572 Ry :2S 001: 2S -59.140281348 Ry :2PP001: 2P* -50.842223268 Ry :2P 001: 2P -49.924822373 Ry :3S 001: 3S -5.805545817 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.660 0.000 0.000 -398.660 :1S 002: 1S -152.080528034 Ry :2S 002: 2S -11.709683402 Ry :2PP002: 2P* -8.115057702 Ry :2P 002: 2P -8.047742247 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507897757 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.344 0.000 0.000 -791.344 :1S 004: 1S -2844.632013114 Ry :2S 004: 2S -451.616198631 Ry :2PP004: 2P* -425.830501750 Ry :2P 004: 2P -395.465150734 Ry :3S 004: 3S -95.621096491 Ry :3PP004: 3P* -84.755134081 Ry :3P 004: 3P -78.836652598 Ry :3DD004: 3D* -59.814804594 Ry :3D 004: 3D -58.548647131 Ry :4S 004: 4S -18.327238344 Ry :4PP004: 4P* -14.330449912 Ry :4P 004: 4P -13.072713006 Ry :4DD004: 4D* -6.524373610 Ry :4D 004: 4D -6.306271007 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198613 0.000000 14883.121416 14889.320029 :RTO002: 2 12.229316 0.000000 2355.950497 2368.179814 :RTO003: 3 15.205323 0.000000 304.047037 319.252360 :RTO004: 4 321.399636 0.000000 350518.765319 350840.164955 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7185980 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8669326 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059930 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189411 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435554 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7302423 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667750 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9056575 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189122 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435342 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010176 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002992 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000265 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000305 :DIS : CHARGE DISTANCE ( 0.0010176 for atom 1 spin 1) 0.0003435 :BIG check (qbig,qrms,qtot) 0.339D-03 0.375D-03 0.343D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73688 DISTAN 0.0001784 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0002626 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 478 :INFO : Reduction 0.9781 Expected 0.0847 Next 0.0831 All 0.9779 :INFO : Bounds 0.541D-01 0.200D+00 0.120D+01 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 3.639 RED 0.978 PRED 0.085 NEXT 0.083 :INFO : DMIXM and Projections 0.541D-01 0.831D-01 :DIRP : |BROYD|= 0.453D-03 |PRATT|= 0.132D-03 ANGLE= 20.7 DEGREES :DIRB : |BROYD|= 0.134D-02 |PRATT|= 0.610D-03 ANGLE= 24.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301587 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667497 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057193 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189112 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435405 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549770 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.522 0.000 0.000 48.522 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.561 0.000 0.000 127.561 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.522 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.561 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.522000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.561000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE874:874. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51520E+00 :EFG001: EFG = 1.61064 *10**21 V / m**2 V20 TOT/SRF= 1.39485 -0.07393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80532 0.00000 0.00000 -0.80532 0.00000 0.00000 0.00000 -0.80532 0.00000 0.00000 -0.80532 0.00000 0.00000 0.00000 1.61064 0.00000 0.00000 1.61064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.47043 *10**21 V / m**2 V20 TOT/SRF= -0.40741 -0.05021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23522 0.00000 0.00000 0.23522 0.00000 0.00000 0.00000 0.23522 0.00000 0.00000 0.23522 0.00000 0.00000 0.00000 -0.47043 0.00000 0.00000 -0.47043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66618E+00 :EFG003: EFG = 1.22625 *10**21 V / m**2 V20 TOT/SRF= 1.06196 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61312 0.00000 0.00000 -0.61312 0.00000 0.00000 0.00000 -0.61312 0.00000 0.00000 -0.61312 0.00000 0.00000 0.00000 1.22625 0.00000 0.00000 1.22625 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10416E+00 :EFG004: EFG = 1.11759 *10**21 V / m**2 V20 TOT/SRF= 0.96786 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55879 0.00000 0.00000 -0.55879 0.00000 0.00000 0.00000 -0.55879 0.00000 0.00000 -0.55879 0.00000 0.00000 0.00000 1.11759 0.00000 0.00000 1.11759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.361 0.000 0.000 447.361 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.813 0.000 0.000 918.813 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682495E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682495E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818208E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818208E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125377E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125377E-02 :DEN : DENSITY INTEGRALS = -15949.673836 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22505 -0.39643 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61763 0.22505 -0.84268 v5,v5c,v5x -1.21094 -0.39643 -0.81451 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00383 -0.64522 v5,v5c,v5x 0.35860 1.00383 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3185601 -3.3185601 -3.3134551 -3.3134551 -3.3047558 :EIG00006: -3.3036084 -1.6915406 -1.6741004 -0.7679363 -0.6603276 :EIG00011: -0.5032244 -0.5032244 -0.4785186 -0.4681999 -0.4681999 :EIG00016: -0.3798238 -0.2202704 -0.1125302 0.2689711 0.3085590 :EIG00021: 0.3146146 0.3305878 0.3305878 0.3435618 0.3435618 :EIG00026: 0.3573090 0.4009589 0.4064682 0.4064682 0.4521380 :EIG00031: 0.4521380 0.5171861 0.5504210 0.5810010 0.5851927 :EIG00036: 0.5851927 0.6051793 0.7367605 0.7876846 0.8006995 :EIG00041: 0.8006995 0.8124074 0.8751392 0.8800886 0.8892661 :EIG00046: 0.8892661 0.8987851 0.8987851 0.9005993 0.9022494 :EIG00051: 0.9106155 0.9106155 0.9147738 0.9194025 0.9239701 :EIG00056: 0.9239701 0.9550173 0.9734360 1.0000458 1.0323404 :EIG00061: 1.0557137 1.0892145 1.1239635 1.1239635 1.1247496 :EIG00066: 1.1299684 1.1299684 1.2249103 1.2981025 1.2981025 :EIG00071: 1.3101636 1.3895734 1.4508761 1.4508761 1.4802514 :EIG00076: 1.5034467 1.5182890 1.5730484 1.6779654 1.6779654 :EIG00081: 1.7019887 1.7509234 1.7509234 1.9063367 1.9476815 :EIG00086: 1.9476815 1.9626647 1.9910118 1.9910118 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383748 0.448779 2.00000000 :BAN00029: 29 0.400983 0.452666 2.00000000 :BAN00030: 30 0.424903 0.462922 2.00000000 :BAN00031: 31 0.452138 0.478055 2.00000000 :BAN00032: 32 0.464617 0.523101 2.00000000 :BAN00033: 33 0.491644 0.550421 2.00000000 :BAN00034: 34 0.493129 0.585632 1.99843565 :BAN00035: 35 0.521306 0.585632 1.99697048 :BAN00036: 36 0.530544 0.599375 1.77850312 :BAN00037: 37 0.550745 0.708093 0.12076111 :BAN00038: 38 0.552235 0.738340 0.10532963 :BAN00039: 39 0.627794 0.788763 0.00000000 :BAN00040: 40 0.628218 0.800700 0.00000000 :BAN00041: 41 0.791691 0.876818 0.00000000 :BAN00042: 42 0.812407 0.878015 0.00000000 :BAN00043: 43 0.856632 0.884019 0.00000000 Energy to separate low and high energystates: 0.16506 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08381 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868398 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1097 0.0246 2.0966 4.2800 0.0000 1.2473 1.2995 1.0868 2.4761 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2710 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3174 0.4108 6.0193 0.5064 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.797619 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906913 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6882 0.0983 0.0102 0.5636 1.1246 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3348 0.0014 -1.4306 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4129 1.6704 0.4122 0.0969 0.5000 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.372710 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418937 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3253 0.0161 0.3701 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.302927 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446352 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3481 0.3605 0.3466 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.122059 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.383449264 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1574370271 = 26.110496384 sum_i Sigma_oo(i)*n(i)/2= 81.5217450822 *n/2= 81.5211724778 :EORB -0.641457336112 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212589678 Ry :2S 001: 2S -59.140214647 Ry :2PP001: 2P* -50.842157414 Ry :2P 001: 2P -49.924756460 Ry :3S 001: 3S -5.805519010 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.734 0.000 0.000 -398.734 :1S 002: 1S -152.080481507 Ry :2S 002: 2S -11.709647994 Ry :2PP002: 2P* -8.115021383 Ry :2P 002: 2P -8.047705982 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507886311 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.264 0.000 0.000 -791.264 :1S 004: 1S -2844.631982678 Ry :2S 004: 2S -451.616171868 Ry :2PP004: 2P* -425.830474162 Ry :2P 004: 2P -395.465123434 Ry :3S 004: 3S -95.621076502 Ry :3PP004: 3P* -84.755113771 Ry :3P 004: 3P -78.836632592 Ry :3DD004: 3D* -59.814783723 Ry :3D 004: 3D -58.548626375 Ry :4S 004: 4S -18.327222768 Ry :4PP004: 4P* -14.330434375 Ry :4P 004: 4P -13.072697582 Ry :4DD004: 4D* -6.524358295 Ry :4D 004: 4D -6.306255724 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198868 0.000000 14883.120781 14889.319649 :RTO002: 2 12.229189 0.000000 2355.950398 2368.179587 :RTO003: 3 15.205332 0.000000 304.047042 319.252374 :RTO004: 4 321.399565 0.000000 350518.765470 350840.165035 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7187633 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668719 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059823 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189374 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435477 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301587 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667497 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057193 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189112 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435405 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007472 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002348 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000279 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000187 :DIS : CHARGE DISTANCE ( 0.0007472 for atom 1 spin 1) 0.0002571 :BIG check (qbig,qrms,qtot) 0.249D-03 0.277D-03 0.257D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73684 DISTAN 0.0001348 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001936 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 479 :INFO : Reduction 0.7463 Expected 0.0831 Next 0.1098 All 0.7379 :INFO : Bounds 0.734D-01 0.200D+00 0.911D+00 0.734D-01 :DIRM : MEMORY 8/8 RESCALE 3.742 RED 0.746 PRED 0.083 NEXT 0.110 :INFO : DMIXM and Projections 0.734D-01 0.110D+00 :DIRP : |BROYD|= 0.147D-03 |PRATT|= 0.139D-03 ANGLE= 20.3 DEGREES :DIRB : |BROYD|= 0.423D-03 |PRATT|= 0.611D-03 ANGLE= 23.9 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7301300 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667421 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057395 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189120 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435413 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549769 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.627 0.000 0.000 48.627 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.549 0.000 0.000 127.549 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.627 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.549 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.627000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.549000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE875:875. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51519E+00 :EFG001: EFG = 1.61385 *10**21 V / m**2 V20 TOT/SRF= 1.39764 -0.07391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.80693 0.00000 0.00000 -0.80693 0.00000 0.00000 0.00000 -0.80693 0.00000 0.00000 -0.80693 0.00000 0.00000 0.00000 1.61385 0.00000 0.00000 1.61385 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33863E+00 :EFG002: EFG = -0.46960 *10**21 V / m**2 V20 TOT/SRF= -0.40668 -0.05021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23480 0.00000 0.00000 0.23480 0.00000 0.00000 0.00000 0.23480 0.00000 0.00000 0.23480 0.00000 0.00000 0.00000 -0.46960 0.00000 0.00000 -0.46960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66618E+00 :EFG003: EFG = 1.22621 *10**21 V / m**2 V20 TOT/SRF= 1.06193 -0.05370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61311 0.00000 0.00000 -0.61311 0.00000 0.00000 0.00000 -0.61311 0.00000 0.00000 -0.61311 0.00000 0.00000 0.00000 1.22621 0.00000 0.00000 1.22621 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10417E+00 :EFG004: EFG = 1.11873 *10**21 V / m**2 V20 TOT/SRF= 0.96885 0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.55937 0.00000 0.00000 -0.55937 0.00000 0.00000 0.00000 -0.55937 0.00000 0.00000 -0.55937 0.00000 0.00000 0.00000 1.11873 0.00000 0.00000 1.11873 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.413 0.000 0.000 447.413 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.802 0.000 0.000 918.802 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682972E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682972E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818597E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818597E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748311E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748311E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125382E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125382E-02 :DEN : DENSITY INTEGRALS = -15949.675279 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22505 -0.39643 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61762 0.22505 -0.84268 v5,v5c,v5x -1.21094 -0.39643 -0.81451 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00383 -0.64522 v5,v5c,v5x 0.35860 1.00383 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3185469 -3.3185469 -3.3134418 -3.3134418 -3.3047583 :EIG00006: -3.3036108 -1.6915371 -1.6740969 -0.7679320 -0.6603224 :EIG00011: -0.5032204 -0.5032204 -0.4785164 -0.4681959 -0.4681959 :EIG00016: -0.3798214 -0.2202711 -0.1125288 0.2689754 0.3085597 :EIG00021: 0.3146197 0.3305917 0.3305917 0.3435615 0.3435615 :EIG00026: 0.3573128 0.4009664 0.4064680 0.4064680 0.4521427 :EIG00031: 0.4521427 0.5171837 0.5504325 0.5810012 0.5851933 :EIG00036: 0.5851933 0.6051918 0.7367629 0.7876858 0.8007024 :EIG00041: 0.8007024 0.8124087 0.8751458 0.8800923 0.8892701 :EIG00046: 0.8892701 0.8987879 0.8987879 0.9006026 0.9022522 :EIG00051: 0.9106185 0.9106185 0.9147733 0.9194059 0.9239740 :EIG00056: 0.9239740 0.9550213 0.9734378 1.0000493 1.0323411 :EIG00061: 1.0557176 1.0892147 1.1239650 1.1239650 1.1247525 :EIG00066: 1.1299694 1.1299694 1.2249124 1.2981048 1.2981048 :EIG00071: 1.3101646 1.3895746 1.4508782 1.4508782 1.4802532 :EIG00076: 1.5034452 1.5182904 1.5730506 1.6779651 1.6779651 :EIG00081: 1.7019871 1.7509269 1.7509269 1.9063372 1.9476840 :EIG00086: 1.9476840 1.9626634 1.9910110 1.9910110 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383752 0.448779 2.00000000 :BAN00029: 29 0.400990 0.452670 2.00000000 :BAN00030: 30 0.424907 0.462923 2.00000000 :BAN00031: 31 0.452143 0.478060 2.00000000 :BAN00032: 32 0.464618 0.523099 2.00000000 :BAN00033: 33 0.491647 0.550433 2.00000000 :BAN00034: 34 0.493132 0.585632 1.99843633 :BAN00035: 35 0.521311 0.585632 1.99697308 :BAN00036: 36 0.530547 0.599376 1.77852950 :BAN00037: 37 0.550750 0.708097 0.12074933 :BAN00038: 38 0.552240 0.738343 0.10531706 :BAN00039: 39 0.627801 0.788765 0.00000000 :BAN00040: 40 0.628225 0.800702 0.00000000 :BAN00041: 41 0.791694 0.876822 0.00000000 :BAN00042: 42 0.812409 0.878018 0.00000000 :BAN00043: 43 0.856634 0.884022 0.00000000 Energy to separate low and high energystates: 0.16506 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08381 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868376 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3766 6.1097 0.0246 2.0966 4.2800 0.0000 1.2474 1.2994 1.0867 2.4761 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3174 0.4108 6.0193 0.5064 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.793544 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906909 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6882 0.0983 0.0102 0.5636 1.1246 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3348 0.0014 -1.4306 0.0004 -1.9310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4129 1.6704 0.4122 0.0969 0.5000 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.372734 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418933 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3253 0.0161 0.3701 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.302919 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446352 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4830 0.0204 -0.5302 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3565 0.2882 0.3481 0.3605 0.3466 0.1565 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.122207 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.383176448 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1574370271 = 26.110496384 sum_i Sigma_oo(i)*n(i)/2= 81.5217450822 *n/2= 81.5211724778 :EORB -0.641457336112 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212572758 Ry :2S 001: 2S -59.140193125 Ry :2PP001: 2P* -50.842136191 Ry :2P 001: 2P -49.924735216 Ry :3S 001: 3S -5.805509840 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.757 0.000 0.000 -398.757 :1S 002: 1S -152.080465912 Ry :2S 002: 2S -11.709635887 Ry :2PP002: 2P* -8.115008989 Ry :2P 002: 2P -8.047693606 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507880633 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.254 0.000 0.000 -791.254 :1S 004: 1S -2844.631974432 Ry :2S 004: 2S -451.616164865 Ry :2PP004: 2P* -425.830466877 Ry :2P 004: 2P -395.465116248 Ry :3S 004: 3S -95.621071789 Ry :3PP004: 3P* -84.755108951 Ry :3P 004: 3P -78.836627872 Ry :3DD004: 3D* -59.814778714 Ry :3D 004: 3D -58.548621403 Ry :4S 004: 4S -18.327219385 Ry :4PP004: 4P* -14.330430993 Ry :4P 004: 4P -13.072694223 Ry :4DD004: 4D* -6.524354935 Ry :4D 004: 4D -6.306252369 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.198946 0.000000 14883.120563 14889.319508 :RTO002: 2 12.229144 0.000000 2355.950372 2368.179516 :RTO003: 3 15.205328 0.000000 304.047042 319.252370 :RTO004: 4 321.399594 0.000000 350518.765958 350840.165551 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7188227 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8668497 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059782 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189332 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435484 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7301300 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8667421 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9057395 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189120 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435413 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006616 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002131 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000242 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000157 :DIS : CHARGE DISTANCE ( 0.0006616 for atom 1 spin 1) 0.0002287 :BIG check (qbig,qrms,qtot) 0.221D-03 0.246D-03 0.229D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73684 DISTAN 0.0001210 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0001716 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 480 :INFO : Reduction 0.8919 Expected 0.1098 Next 0.1034 All 0.8870 :INFO : Bounds 0.827D-01 0.200D+00 0.967D+00 0.827D-01 :DIRM : MEMORY 8/8 RESCALE 3.932 RED 0.892 PRED 0.110 NEXT 0.103 :INFO : DMIXM and Projections 0.827D-01 0.103D+00 :DIRP : |BROYD|= 0.122D-02 |PRATT|= 0.148D-03 ANGLE= 18.6 DEGREES :DIRB : |BROYD|= 0.331D-02 |PRATT|= 0.613D-03 ANGLE= 24.8 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7298935 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666855 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059047 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189182 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435450 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549767 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.656 0.000 0.000 48.656 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.548 0.000 0.000 127.548 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.656 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.548 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.656000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.548000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE876:876. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51509E+00 :EFG001: EFG = 1.63912 *10**21 V / m**2 V20 TOT/SRF= 1.41952 -0.07376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81956 0.00000 0.00000 -0.81956 0.00000 0.00000 0.00000 -0.81956 0.00000 0.00000 -0.81956 0.00000 0.00000 0.00000 1.63912 0.00000 0.00000 1.63912 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33864E+00 :EFG002: EFG = -0.46336 *10**21 V / m**2 V20 TOT/SRF= -0.40129 -0.05029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23168 0.00000 0.00000 0.23168 0.00000 0.00000 0.00000 0.23168 0.00000 0.00000 0.23168 0.00000 0.00000 0.00000 -0.46336 0.00000 0.00000 -0.46336 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66622E+00 :EFG003: EFG = 1.22579 *10**21 V / m**2 V20 TOT/SRF= 1.06156 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61289 0.00000 0.00000 -0.61289 0.00000 0.00000 0.00000 -0.61289 0.00000 0.00000 -0.61289 0.00000 0.00000 0.00000 1.22579 0.00000 0.00000 1.22579 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10420E+00 :EFG004: EFG = 1.12905 *10**21 V / m**2 V20 TOT/SRF= 0.97778 0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56452 0.00000 0.00000 -0.56452 0.00000 0.00000 0.00000 -0.56452 0.00000 0.00000 -0.56452 0.00000 0.00000 0.00000 1.12905 0.00000 0.00000 1.12905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.793 0.000 0.000 447.793 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.539 0.000 0.000 918.539 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687216E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687216E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821445E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821445E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748432E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748432E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125399E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125399E-02 :DEN : DENSITY INTEGRALS = -15949.686052 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22509 -0.39642 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61759 0.22509 -0.84268 v5,v5c,v5x -1.21093 -0.39642 -0.81451 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00383 -0.64523 v5,v5c,v5x 0.35860 1.00383 -0.64523 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184436 -3.3184436 -3.3133379 -3.3133379 -3.3047750 :EIG00006: -3.3036275 -1.6915130 -1.6740733 -0.7679004 -0.6602841 :EIG00011: -0.5031923 -0.5031923 -0.4785017 -0.4681683 -0.4681683 :EIG00016: -0.3798041 -0.2202722 -0.1125135 0.2690090 0.3085671 :EIG00021: 0.3146568 0.3306204 0.3306204 0.3435613 0.3435613 :EIG00026: 0.3573427 0.4010261 0.4064697 0.4064697 0.4521769 :EIG00031: 0.4521769 0.5171665 0.5505232 0.5810041 0.5851999 :EIG00036: 0.5851999 0.6052896 0.7367818 0.7876934 0.8007265 :EIG00041: 0.8007265 0.8124163 0.8751988 0.8801164 0.8892964 :EIG00046: 0.8892964 0.8988060 0.8988060 0.9006241 0.9022721 :EIG00051: 0.9106375 0.9106375 0.9147699 0.9194293 0.9240002 :EIG00056: 0.9240002 0.9550499 0.9734491 1.0000745 1.0323443 :EIG00061: 1.0557452 1.0892162 1.1239770 1.1239770 1.1247752 :EIG00066: 1.1299762 1.1299762 1.2249301 1.2981229 1.2981229 :EIG00071: 1.3101717 1.3895843 1.4508950 1.4508950 1.4802694 :EIG00076: 1.5034348 1.5183030 1.5730686 1.6779636 1.6779636 :EIG00081: 1.7019780 1.7509538 1.7509538 1.9063396 1.9477042 :EIG00086: 1.9477042 1.9626543 1.9910060 1.9910060 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383780 0.448777 2.00000000 :BAN00029: 29 0.401050 0.452699 2.00000000 :BAN00030: 30 0.424935 0.462934 2.00000000 :BAN00031: 31 0.452177 0.478101 2.00000000 :BAN00032: 32 0.464628 0.523083 2.00000000 :BAN00033: 33 0.491673 0.550523 2.00000000 :BAN00034: 34 0.493160 0.585639 1.99843952 :BAN00035: 35 0.521347 0.585639 1.99698834 :BAN00036: 36 0.530570 0.599385 1.77869944 :BAN00037: 37 0.550793 0.708126 0.12065537 :BAN00038: 38 0.552277 0.738367 0.10521732 :BAN00039: 39 0.627860 0.788783 0.00000000 :BAN00040: 40 0.628284 0.800727 0.00000000 :BAN00041: 41 0.791718 0.876846 0.00000000 :BAN00042: 42 0.812416 0.878041 0.00000000 :BAN00043: 43 0.856650 0.884044 0.00000000 Energy to separate low and high energystates: 0.16505 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08382 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65454 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.868205 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3516 6.3767 6.1095 0.0246 2.0966 4.2801 0.0000 1.2476 1.2992 1.0864 2.4763 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2544 0.4008 0.3174 0.4108 6.0191 0.5064 0.0196 0.4427 :VZZ001: EFG INSIDE SPHERE 1 = 1.762415 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906866 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6882 0.0983 0.0102 0.5636 1.1245 0.0000 0.0165 0.0235 0.0225 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4305 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4129 1.6704 0.4122 0.0969 0.5000 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.372796 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418901 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3951 4.3115 0.3253 0.0161 0.3702 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.302859 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446364 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3566 0.2882 0.3481 0.3605 0.3466 0.1565 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.123292 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999991 :SUM : SUM OF EIGENVALUES = -40.381058746 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1574370271 = 26.110496384 sum_i Sigma_oo(i)*n(i)/2= 81.5217450822 *n/2= 81.5211724778 :EORB -0.641457336112 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212438683 Ry :2S 001: 2S -59.140025644 Ry :2PP001: 2P* -50.841970754 Ry :2P 001: 2P -49.924569640 Ry :3S 001: 3S -5.805437508 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.922 0.000 0.000 -398.922 :1S 002: 1S -152.080338294 Ry :2S 002: 2S -11.709534982 Ry :2PP002: 2P* -8.114905879 Ry :2P 002: 2P -8.047590630 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507838076 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.007 0.000 0.000 -791.007 :1S 004: 1S -2844.631919094 Ry :2S 004: 2S -451.616118531 Ry :2PP004: 2P* -425.830418497 Ry :2P 004: 2P -395.465068581 Ry :3S 004: 3S -95.621041936 Ry :3PP004: 3P* -84.755078325 Ry :3P 004: 3P -78.836597956 Ry :3DD004: 3D* -59.814746734 Ry :3D 004: 3D -58.548589697 Ry :4S 004: 4S -18.327198242 Ry :4PP004: 4P* -14.330409808 Ry :4P 004: 4P -13.072673140 Ry :4DD004: 4D* -6.524333716 Ry :4D 004: 4D -6.306231164 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.199547 0.000000 14883.118613 14889.318160 :RTO002: 2 12.228756 0.000000 2355.950204 2368.178960 :RTO003: 3 15.205299 0.000000 304.047041 319.252340 :RTO004: 4 321.399937 0.000000 350518.771525 350840.171462 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7192921 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666788 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059350 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189009 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435599 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7298935 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666855 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059047 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189182 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435450 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000172 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000294 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000147 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000167 :DIS : CHARGE DISTANCE ( 0.0000294 for atom 2 spin 1) 0.0000195 :BIG check (qbig,qrms,qtot) 0.981D-05 0.144D-04 0.195D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73686 DISTAN 0.0000245 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0000131 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 481 :INFO : Reduction 0.1531 Expected 0.1034 Next 0.9177 All 0.0871 :INFO : Bounds 0.165D+00 0.200D+00 0.109D+00 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 3.633 RED 0.153 PRED 0.103 NEXT 0.918 :INFO : DMIXM and Projections 0.109D+00 0.918D+00 :DIRP : |BROYD|= 0.861D-04 |PRATT|= 0.364D-04 ANGLE= 20.3 DEGREES :DIRB : |BROYD|= 0.155D-03 |PRATT|= 0.700D-04 ANGLE= 25.9 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7298819 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666847 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059118 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189175 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435452 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.549759 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.871 0.000 0.000 48.871 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.532 0.000 0.000 127.532 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.871 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.532 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.871000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.532000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE877:877. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51509E+00 :EFG001: EFG = 1.63934 *10**21 V / m**2 V20 TOT/SRF= 1.41971 -0.07376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81967 0.00000 0.00000 -0.81967 0.00000 0.00000 0.00000 -0.81967 0.00000 0.00000 -0.81967 0.00000 0.00000 0.00000 1.63934 0.00000 0.00000 1.63934 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33865E+00 :EFG002: EFG = -0.46337 *10**21 V / m**2 V20 TOT/SRF= -0.40129 -0.05029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23168 0.00000 0.00000 0.23168 0.00000 0.00000 0.00000 0.23168 0.00000 0.00000 0.23168 0.00000 0.00000 0.00000 -0.46337 0.00000 0.00000 -0.46337 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66622E+00 :EFG003: EFG = 1.22573 *10**21 V / m**2 V20 TOT/SRF= 1.06151 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61286 0.00000 0.00000 -0.61286 0.00000 0.00000 0.00000 -0.61286 0.00000 0.00000 -0.61286 0.00000 0.00000 0.00000 1.22573 0.00000 0.00000 1.22573 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10420E+00 :EFG004: EFG = 1.12929 *10**21 V / m**2 V20 TOT/SRF= 0.97799 0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56464 0.00000 0.00000 -0.56464 0.00000 0.00000 0.00000 -0.56464 0.00000 0.00000 -0.56464 0.00000 0.00000 0.00000 1.12929 0.00000 0.00000 1.12929 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.818 0.000 0.000 447.818 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.635 0.000 0.000 918.635 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687713E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687713E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821454E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821454E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748447E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748447E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125394E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125394E-02 :DEN : DENSITY INTEGRALS = -15949.686122 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22508 -0.39642 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61759 0.22508 -0.84268 v5,v5c,v5x -1.21093 -0.39642 -0.81451 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00383 -0.64523 v5,v5c,v5x 0.35860 1.00383 -0.64523 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184425 -3.3184425 -3.3133368 -3.3133368 -3.3047747 :EIG00006: -3.3036272 -1.6915139 -1.6740742 -0.7679019 -0.6602862 :EIG00011: -0.5031937 -0.5031937 -0.4785018 -0.4681697 -0.4681697 :EIG00016: -0.3798045 -0.2202699 -0.1125107 0.2690091 0.3085690 :EIG00021: 0.3146548 0.3306190 0.3306190 0.3435624 0.3435624 :EIG00026: 0.3573429 0.4010273 0.4064711 0.4064711 0.4521751 :EIG00031: 0.4521751 0.5171667 0.5505246 0.5810049 0.5852008 :EIG00036: 0.5852008 0.6052904 0.7367830 0.7876931 0.8007279 :EIG00041: 0.8007279 0.8124160 0.8752006 0.8801153 0.8892952 :EIG00046: 0.8892952 0.8988058 0.8988058 0.9006236 0.9022723 :EIG00051: 0.9106372 0.9106372 0.9147708 0.9194291 0.9239990 :EIG00056: 0.9239990 0.9550488 0.9734487 1.0000741 1.0323439 :EIG00061: 1.0557438 1.0892157 1.1239775 1.1239775 1.1247758 :EIG00066: 1.1299760 1.1299760 1.2249308 1.2981234 1.2981234 :EIG00071: 1.3101708 1.3895852 1.4508958 1.4508958 1.4802708 :EIG00076: 1.5034362 1.5183049 1.5730691 1.6779639 1.6779639 :EIG00081: 1.7019796 1.7509538 1.7509538 1.9063395 1.9477048 :EIG00086: 1.9477048 1.9626546 1.9910066 1.9910066 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383779 0.448778 2.00000000 :BAN00029: 29 0.401051 0.452698 2.00000000 :BAN00030: 30 0.424934 0.462935 2.00000000 :BAN00031: 31 0.452175 0.478102 2.00000000 :BAN00032: 32 0.464629 0.523083 2.00000000 :BAN00033: 33 0.491674 0.550525 2.00000000 :BAN00034: 34 0.493160 0.585640 1.99843961 :BAN00035: 35 0.521348 0.585640 1.99698847 :BAN00036: 36 0.530571 0.599385 1.77870027 :BAN00037: 37 0.550795 0.708127 0.12065513 :BAN00038: 38 0.552278 0.738368 0.10521653 :BAN00039: 39 0.627861 0.788784 0.00000000 :BAN00040: 40 0.628285 0.800728 0.00000000 :BAN00041: 41 0.791720 0.876845 0.00000000 :BAN00042: 42 0.812416 0.878041 0.00000000 :BAN00043: 43 0.856650 0.884043 0.00000000 Energy to separate low and high energystates: 0.16505 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08382 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65492 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866003 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3768 6.1070 0.0247 2.0967 4.2801 0.0000 1.2481 1.2976 1.0872 2.4742 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3175 0.4108 6.0166 0.5065 0.0196 0.4430 :VZZ001: EFG INSIDE SPHERE 1 = 1.757968 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907470 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6887 0.0983 0.0102 0.5638 1.1249 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4304 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4133 1.6709 0.4122 0.0969 0.5003 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.377087 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419079 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3117 0.3253 0.0162 0.3701 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.300681 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446601 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3562 0.2883 0.3485 0.3606 0.3466 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.129589 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.378950141 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1698806762 = 26.1130029571 sum_i Sigma_oo(i)*n(i)/2= 81.5374205252 *n/2= 81.5655038762 :EORB -0.646144749208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212435568 Ry :2S 001: 2S -59.140023831 Ry :2PP001: 2P* -50.841968780 Ry :2P 001: 2P -49.924567682 Ry :3S 001: 3S -5.805436656 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.955 0.000 0.000 -398.955 :1S 002: 1S -152.080331331 Ry :2S 002: 2S -11.709528807 Ry :2PP002: 2P* -8.114899637 Ry :2P 002: 2P -8.047584392 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507838320 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.087 0.000 0.000 -791.087 :1S 004: 1S -2844.631922024 Ry :2S 004: 2S -451.616120700 Ry :2PP004: 2P* -425.830420817 Ry :2P 004: 2P -395.465070847 Ry :3S 004: 3S -95.621042998 Ry :3PP004: 3P* -84.755079438 Ry :3P 004: 3P -78.836599023 Ry :3DD004: 3D* -59.814747927 Ry :3D 004: 3D -58.548590873 Ry :4S 004: 4S -18.327198850 Ry :4PP004: 4P* -14.330410428 Ry :4P 004: 4P -13.072673764 Ry :4DD004: 4D* -6.524334365 Ry :4D 004: 4D -6.306231815 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201950 0.000000 14883.118470 14889.320419 :RTO002: 2 12.229641 0.000000 2355.950215 2368.179856 :RTO003: 3 15.205323 0.000000 304.047038 319.252361 :RTO004: 4 321.401302 0.000000 350518.773023 350840.174325 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7216572 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644772 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065395 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190790 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437973 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7298819 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666847 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059118 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189175 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435452 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017007 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005699 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001277 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001859 :DIS : CHARGE DISTANCE ( 0.0017007 for atom 1 spin 1) 0.0006461 :BIG check (qbig,qrms,qtot) 0.567D-03 0.639D-03 0.646D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73690 DISTAN 0.0001727 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0004311 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 482 :INFO : Reduction 23.8174 Expected 0.9177 Next 0.0353 All 28.1827 :INFO : Bounds 0.545D-01 0.200D+00 0.283D+01 0.545D-01 :DIRM : MEMORY 8/8 RESCALE 3.725 RED 23.817 PRED 0.918 NEXT 0.035 :INFO : DMIXM and Projections 0.545D-01 0.353D-01 :DIRP : |BROYD|= 0.731D-04 |PRATT|= 0.132D-03 ANGLE= 82.8 DEGREES :DIRB : |BROYD|= 0.130D-03 |PRATT|= 0.993D-03 ANGLE= 81.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7298902 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666845 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059069 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189173 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435461 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552346 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.863 0.000 0.000 48.863 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.548 0.000 0.000 127.548 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.863 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.548 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.863000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.548000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE878:878. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51509E+00 :EFG001: EFG = 1.63915 *10**21 V / m**2 V20 TOT/SRF= 1.41955 -0.07376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81957 0.00000 0.00000 -0.81957 0.00000 0.00000 0.00000 -0.81957 0.00000 0.00000 -0.81957 0.00000 0.00000 0.00000 1.63915 0.00000 0.00000 1.63915 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33864E+00 :EFG002: EFG = -0.46341 *10**21 V / m**2 V20 TOT/SRF= -0.40132 -0.05029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23170 0.00000 0.00000 0.23170 0.00000 0.00000 0.00000 0.23170 0.00000 0.00000 0.23170 0.00000 0.00000 0.00000 -0.46341 0.00000 0.00000 -0.46341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66622E+00 :EFG003: EFG = 1.22579 *10**21 V / m**2 V20 TOT/SRF= 1.06157 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61290 0.00000 0.00000 -0.61290 0.00000 0.00000 0.00000 -0.61290 0.00000 0.00000 -0.61290 0.00000 0.00000 0.00000 1.22579 0.00000 0.00000 1.22579 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10420E+00 :EFG004: EFG = 1.12898 *10**21 V / m**2 V20 TOT/SRF= 0.97773 0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56449 0.00000 0.00000 -0.56449 0.00000 0.00000 0.00000 -0.56449 0.00000 0.00000 -0.56449 0.00000 0.00000 0.00000 1.12898 0.00000 0.00000 1.12898 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.811 0.000 0.000 447.811 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.620 0.000 0.000 918.620 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687289E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4687289E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821449E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821449E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748433E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748433E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125395E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125395E-02 :DEN : DENSITY INTEGRALS = -15949.686188 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22508 -0.39642 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61759 0.22508 -0.84268 v5,v5c,v5x -1.21093 -0.39642 -0.81451 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00383 -0.64523 v5,v5c,v5x 0.35860 1.00383 -0.64523 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184434 -3.3184434 -3.3133377 -3.3133377 -3.3047755 :EIG00006: -3.3036280 -1.6915125 -1.6740728 -0.7679008 -0.6602850 :EIG00011: -0.5031922 -0.5031922 -0.4785010 -0.4681681 -0.4681681 :EIG00016: -0.3798039 -0.2202718 -0.1125128 0.2690089 0.3085676 :EIG00021: 0.3146560 0.3306199 0.3306199 0.3435613 0.3435613 :EIG00026: 0.3573426 0.4010262 0.4064698 0.4064698 0.4521762 :EIG00031: 0.4521762 0.5171661 0.5505234 0.5810042 0.5851998 :EIG00036: 0.5851998 0.6052897 0.7367824 0.7876936 0.8007268 :EIG00041: 0.8007268 0.8124168 0.8751992 0.8801170 0.8892970 :EIG00046: 0.8892970 0.8988070 0.8988070 0.9006251 0.9022731 :EIG00051: 0.9106386 0.9106386 0.9147703 0.9194303 0.9240008 :EIG00056: 0.9240008 0.9550500 0.9734497 1.0000748 1.0323447 :EIG00061: 1.0557452 1.0892160 1.1239773 1.1239773 1.1247756 :EIG00066: 1.1299763 1.1299763 1.2249302 1.2981233 1.2981233 :EIG00071: 1.3101714 1.3895847 1.4508954 1.4508954 1.4802697 :EIG00076: 1.5034351 1.5183037 1.5730689 1.6779637 1.6779637 :EIG00081: 1.7019783 1.7509539 1.7509539 1.9063397 1.9477044 :EIG00086: 1.9477044 1.9626543 1.9910063 1.9910063 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383779 0.448777 2.00000000 :BAN00029: 29 0.401050 0.452698 2.00000000 :BAN00030: 30 0.424935 0.462934 2.00000000 :BAN00031: 31 0.452176 0.478101 2.00000000 :BAN00032: 32 0.464628 0.523082 2.00000000 :BAN00033: 33 0.491673 0.550523 2.00000000 :BAN00034: 34 0.493159 0.585639 1.99843984 :BAN00035: 35 0.521347 0.585639 1.99698909 :BAN00036: 36 0.530570 0.599385 1.77869928 :BAN00037: 37 0.550794 0.708126 0.12065509 :BAN00038: 38 0.552277 0.738367 0.10521670 :BAN00039: 39 0.627860 0.788784 0.00000000 :BAN00040: 40 0.628284 0.800727 0.00000000 :BAN00041: 41 0.791719 0.876847 0.00000000 :BAN00042: 42 0.812417 0.878042 0.00000000 :BAN00043: 43 0.856651 0.884045 0.00000000 Energy to separate low and high energystates: 0.16505 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08382 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65491 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866002 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3768 6.1070 0.0247 2.0967 4.2801 0.0000 1.2481 1.2976 1.0872 2.4742 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1870 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3175 0.4108 6.0166 0.5065 0.0196 0.4430 :VZZ001: EFG INSIDE SPHERE 1 = 1.757928 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907477 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6887 0.0983 0.0102 0.5638 1.1249 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4305 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4133 1.6709 0.4122 0.0969 0.5003 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.377146 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419079 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3117 0.3253 0.0162 0.3701 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.300681 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446599 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3562 0.2883 0.3485 0.3606 0.3466 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.129586 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.378958516 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1698806762 = 26.1130029571 sum_i Sigma_oo(i)*n(i)/2= 81.5374205252 *n/2= 81.5655038762 :EORB -0.646144749208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212436084 Ry :2S 001: 2S -59.140024543 Ry :2PP001: 2P* -50.841969466 Ry :2P 001: 2P -49.924568370 Ry :3S 001: 3S -5.805437516 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.939 0.000 0.000 -398.939 :1S 002: 1S -152.080335469 Ry :2S 002: 2S -11.709532860 Ry :2PP002: 2P* -8.114903700 Ry :2P 002: 2P -8.047588454 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507838523 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.079 0.000 0.000 -791.079 :1S 004: 1S -2844.631920029 Ry :2S 004: 2S -451.616118765 Ry :2PP004: 2P* -425.830418880 Ry :2P 004: 2P -395.465068911 Ry :3S 004: 3S -95.621041063 Ry :3PP004: 3P* -84.755077503 Ry :3P 004: 3P -78.836597089 Ry :3DD004: 3D* -59.814745996 Ry :3D 004: 3D -58.548588941 Ry :4S 004: 4S -18.327197014 Ry :4PP004: 4P* -14.330408600 Ry :4P 004: 4P -13.072671945 Ry :4DD004: 4D* -6.524332573 Ry :4D 004: 4D -6.306230027 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201947 0.000000 14883.118558 14889.320505 :RTO002: 2 12.229662 0.000000 2355.950200 2368.179862 :RTO003: 3 15.205326 0.000000 304.047040 319.252366 :RTO004: 4 321.401260 0.000000 350518.771607 350840.172867 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7216526 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644757 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065458 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190792 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437947 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7298902 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666845 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059069 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189173 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435461 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017018 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005804 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001284 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001834 :DIS : CHARGE DISTANCE ( 0.0017018 for atom 1 spin 1) 0.0006485 :BIG check (qbig,qrms,qtot) 0.567D-03 0.641D-03 0.649D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73687 DISTAN 0.0001728 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0004312 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 483 :INFO : Reduction 1.0004 Expected 0.0353 Next 0.0208 All 1.0003 :INFO : Bounds 0.545D-01 0.200D+00 0.480D+01 0.545D-01 :DIRM : MEMORY 8/8 RESCALE 3.822 RED 1.000 PRED 0.035 NEXT 0.021 :INFO : DMIXM and Projections 0.545D-01 0.208D-01 :DIRP : |BROYD|= 0.233D-03 |PRATT|= 0.135D-03 ANGLE= 93.3 DEGREES :DIRB : |BROYD|= 0.417D-03 |PRATT|= 0.994D-03 ANGLE= 97.8 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7298662 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666850 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059212 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189168 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435438 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552346 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.872 0.000 0.000 48.872 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.541 0.000 0.000 127.541 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.872 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.541 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.872000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.541000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE879:879. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51509E+00 :EFG001: EFG = 1.64010 *10**21 V / m**2 V20 TOT/SRF= 1.42037 -0.07375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82005 0.00000 0.00000 -0.82005 0.00000 0.00000 0.00000 -0.82005 0.00000 0.00000 -0.82005 0.00000 0.00000 0.00000 1.64010 0.00000 0.00000 1.64010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33865E+00 :EFG002: EFG = -0.46327 *10**21 V / m**2 V20 TOT/SRF= -0.40120 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23164 0.00000 0.00000 0.23164 0.00000 0.00000 0.00000 0.23164 0.00000 0.00000 0.23164 0.00000 0.00000 0.00000 -0.46327 0.00000 0.00000 -0.46327 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66622E+00 :EFG003: EFG = 1.22557 *10**21 V / m**2 V20 TOT/SRF= 1.06138 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61279 0.00000 0.00000 -0.61279 0.00000 0.00000 0.00000 -0.61279 0.00000 0.00000 -0.61279 0.00000 0.00000 0.00000 1.22557 0.00000 0.00000 1.22557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10419E+00 :EFG004: EFG = 1.13050 *10**21 V / m**2 V20 TOT/SRF= 0.97904 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56525 0.00000 0.00000 -0.56525 0.00000 0.00000 0.00000 -0.56525 0.00000 0.00000 -0.56525 0.00000 0.00000 0.00000 1.13050 0.00000 0.00000 1.13050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.810 0.000 0.000 447.810 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.528 0.000 0.000 918.528 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688499E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688499E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821478E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821478E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748480E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748480E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125379E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125379E-02 :DEN : DENSITY INTEGRALS = -15949.685990 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22508 -0.39642 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61760 0.22508 -0.84268 v5,v5c,v5x -1.21092 -0.39642 -0.81450 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00382 -0.64522 v5,v5c,v5x 0.35860 1.00382 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184412 -3.3184412 -3.3133355 -3.3133355 -3.3047743 :EIG00006: -3.3036268 -1.6915160 -1.6740763 -0.7679038 -0.6602884 :EIG00011: -0.5031962 -0.5031962 -0.4785027 -0.4681722 -0.4681722 :EIG00016: -0.3798052 -0.2202662 -0.1125068 0.2690095 0.3085713 :EIG00021: 0.3146524 0.3306173 0.3306173 0.3435641 0.3435641 :EIG00026: 0.3573435 0.4010291 0.4064733 0.4064733 0.4521732 :EIG00031: 0.4521732 0.5171669 0.5505265 0.5810055 0.5852022 :EIG00036: 0.5852022 0.6052916 0.7367840 0.7876918 0.8007295 :EIG00041: 0.8007295 0.8124143 0.8752034 0.8801127 0.8892924 :EIG00046: 0.8892924 0.8988039 0.8988039 0.9006211 0.9022713 :EIG00051: 0.9106353 0.9106353 0.9147717 0.9194275 0.9239962 :EIG00056: 0.9239962 0.9550467 0.9734471 1.0000730 1.0323427 :EIG00061: 1.0557417 1.0892151 1.1239781 1.1239781 1.1247761 :EIG00066: 1.1299758 1.1299758 1.2249324 1.2981236 1.2981236 :EIG00071: 1.3101696 1.3895861 1.4508970 1.4508970 1.4802724 :EIG00076: 1.5034378 1.5183070 1.5730701 1.6779646 1.6779646 :EIG00081: 1.7019823 1.7509539 1.7509539 1.9063389 1.9477057 :EIG00086: 1.9477057 1.9626553 1.9910073 1.9910073 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383778 0.448780 2.00000000 :BAN00029: 29 0.401053 0.452697 2.00000000 :BAN00030: 30 0.424933 0.462935 2.00000000 :BAN00031: 31 0.452173 0.478103 2.00000000 :BAN00032: 32 0.464630 0.523083 2.00000000 :BAN00033: 33 0.491675 0.550527 2.00000000 :BAN00034: 34 0.493162 0.585641 1.99843901 :BAN00035: 35 0.521350 0.585641 1.99698693 :BAN00036: 36 0.530572 0.599386 1.77870534 :BAN00037: 37 0.550796 0.708128 0.12065392 :BAN00038: 38 0.552279 0.738369 0.10521480 :BAN00039: 39 0.627862 0.788785 0.00000000 :BAN00040: 40 0.628286 0.800729 0.00000000 :BAN00041: 41 0.791721 0.876842 0.00000000 :BAN00042: 42 0.812414 0.878039 0.00000000 :BAN00043: 43 0.856648 0.884041 0.00000000 Energy to separate low and high energystates: 0.16505 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08382 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65492 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866009 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3768 6.1070 0.0247 2.0967 4.2801 0.0000 1.2481 1.2976 1.0872 2.4742 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3175 0.4108 6.0166 0.5065 0.0196 0.4430 :VZZ001: EFG INSIDE SPHERE 1 = 1.757816 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907458 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6887 0.0983 0.0102 0.5638 1.1249 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4304 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4133 1.6709 0.4122 0.0969 0.5003 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.376964 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419080 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3117 0.3253 0.0162 0.3701 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.300683 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446605 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3562 0.2883 0.3485 0.3606 0.3466 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.129572 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.378944224 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1698806762 = 26.1130029571 sum_i Sigma_oo(i)*n(i)/2= 81.5374205252 *n/2= 81.5655038762 :EORB -0.646144749208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212434771 Ry :2S 001: 2S -59.140023345 Ry :2PP001: 2P* -50.841968257 Ry :2P 001: 2P -49.924567165 Ry :3S 001: 3S -5.805435666 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.964 0.000 0.000 -398.964 :1S 002: 1S -152.080324707 Ry :2S 002: 2S -11.709521704 Ry :2PP002: 2P* -8.114892563 Ry :2P 002: 2P -8.047577317 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507839590 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.985 0.000 0.000 -790.985 :1S 004: 1S -2844.631925941 Ry :2S 004: 2S -451.616124336 Ry :2PP004: 2P* -425.830424499 Ry :2P 004: 2P -395.465074511 Ry :3S 004: 3S -95.621046253 Ry :3PP004: 3P* -84.755082712 Ry :3P 004: 3P -78.836602275 Ry :3DD004: 3D* -59.814751229 Ry :3D 004: 3D -58.548594169 Ry :4S 004: 4S -18.327201597 Ry :4PP004: 4P* -14.330413161 Ry :4P 004: 4P -13.072676472 Ry :4DD004: 4D* -6.524337028 Ry :4D 004: 4D -6.306234471 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201955 0.000000 14883.118222 14889.320177 :RTO002: 2 12.229600 0.000000 2355.950258 2368.179858 :RTO003: 3 15.205323 0.000000 304.047038 319.252360 :RTO004: 4 321.401359 0.000000 350518.776026 350840.177385 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7216616 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644829 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065270 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190805 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4438005 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7298662 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666850 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059212 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189168 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435438 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016960 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005490 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001294 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001891 :DIS : CHARGE DISTANCE ( 0.0016960 for atom 1 spin 1) 0.0006409 :BIG check (qbig,qrms,qtot) 0.565D-03 0.635D-03 0.641D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73698 DISTAN 0.0001726 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0004304 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 484 :INFO : Reduction 0.9985 Expected 0.0208 Next 0.0203 All 0.9980 :INFO : Bounds 0.546D-01 0.200D+00 0.493D+01 0.546D-01 :DIRM : MEMORY 8/8 RESCALE 3.916 RED 0.998 PRED 0.021 NEXT 0.020 :INFO : DMIXM and Projections 0.546D-01 0.203D-01 :DIRP : |BROYD|= 0.139D-04 |PRATT|= 0.139D-03 ANGLE= 105.3 DEGREES :DIRB : |BROYD|= 0.304D-04 |PRATT|= 0.994D-03 ANGLE= 110.4 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7298676 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666849 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059206 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189161 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435446 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552347 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.846 0.000 0.000 48.846 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.543 0.000 0.000 127.543 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.846 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.543 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.846000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.543000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE880:880. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51509E+00 :EFG001: EFG = 1.64032 *10**21 V / m**2 V20 TOT/SRF= 1.42056 -0.07375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82016 0.00000 0.00000 -0.82016 0.00000 0.00000 0.00000 -0.82016 0.00000 0.00000 -0.82016 0.00000 0.00000 0.00000 1.64032 0.00000 0.00000 1.64032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33865E+00 :EFG002: EFG = -0.46320 *10**21 V / m**2 V20 TOT/SRF= -0.40114 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23160 0.00000 0.00000 0.23160 0.00000 0.00000 0.00000 0.23160 0.00000 0.00000 0.23160 0.00000 0.00000 0.00000 -0.46320 0.00000 0.00000 -0.46320 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66622E+00 :EFG003: EFG = 1.22556 *10**21 V / m**2 V20 TOT/SRF= 1.06136 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61278 0.00000 0.00000 -0.61278 0.00000 0.00000 0.00000 -0.61278 0.00000 0.00000 -0.61278 0.00000 0.00000 0.00000 1.22556 0.00000 0.00000 1.22556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10419E+00 :EFG004: EFG = 1.13070 *10**21 V / m**2 V20 TOT/SRF= 0.97921 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56535 0.00000 0.00000 -0.56535 0.00000 0.00000 0.00000 -0.56535 0.00000 0.00000 -0.56535 0.00000 0.00000 0.00000 1.13070 0.00000 0.00000 1.13070 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.810 0.000 0.000 447.810 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.442 0.000 0.000 918.442 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688549E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688549E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821504E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821504E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748479E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748479E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125374E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125374E-02 :DEN : DENSITY INTEGRALS = -15949.686070 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22508 -0.39642 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61760 0.22508 -0.84268 v5,v5c,v5x -1.21092 -0.39642 -0.81450 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00382 -0.64522 v5,v5c,v5x 0.35860 1.00382 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184419 -3.3184419 -3.3133362 -3.3133362 -3.3047756 :EIG00006: -3.3036281 -1.6915149 -1.6740752 -0.7679032 -0.6602880 :EIG00011: -0.5031951 -0.5031951 -0.4785019 -0.4681711 -0.4681711 :EIG00016: -0.3798046 -0.2202671 -0.1125077 0.2690095 0.3085705 :EIG00021: 0.3146529 0.3306177 0.3306177 0.3435631 0.3435631 :EIG00026: 0.3573433 0.4010283 0.4064724 0.4064724 0.4521736 :EIG00031: 0.4521736 0.5171658 0.5505259 0.5810047 0.5852012 :EIG00036: 0.5852012 0.6052909 0.7367837 0.7876918 0.8007286 :EIG00041: 0.8007286 0.8124147 0.8752028 0.8801141 0.8892937 :EIG00046: 0.8892937 0.8988050 0.8988050 0.9006222 0.9022721 :EIG00051: 0.9106364 0.9106364 0.9147715 0.9194286 0.9239975 :EIG00056: 0.9239975 0.9550475 0.9734479 1.0000737 1.0323431 :EIG00061: 1.0557427 1.0892151 1.1239780 1.1239780 1.1247762 :EIG00066: 1.1299761 1.1299761 1.2249326 1.2981236 1.2981236 :EIG00071: 1.3101697 1.3895860 1.4508969 1.4508969 1.4802717 :EIG00076: 1.5034371 1.5183065 1.5730705 1.6779644 1.6779644 :EIG00081: 1.7019818 1.7509541 1.7509541 1.9063388 1.9477057 :EIG00086: 1.9477057 1.9626553 1.9910071 1.9910071 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383778 0.448779 2.00000000 :BAN00029: 29 0.401052 0.452697 2.00000000 :BAN00030: 30 0.424933 0.462935 2.00000000 :BAN00031: 31 0.452174 0.478102 2.00000000 :BAN00032: 32 0.464629 0.523082 2.00000000 :BAN00033: 33 0.491675 0.550526 2.00000000 :BAN00034: 34 0.493161 0.585640 1.99843921 :BAN00035: 35 0.521349 0.585640 1.99698744 :BAN00036: 36 0.530571 0.599385 1.77870667 :BAN00037: 37 0.550795 0.708128 0.12065295 :BAN00038: 38 0.552279 0.738369 0.10521374 :BAN00039: 39 0.627861 0.788784 0.00000000 :BAN00040: 40 0.628285 0.800729 0.00000000 :BAN00041: 41 0.791720 0.876844 0.00000000 :BAN00042: 42 0.812415 0.878040 0.00000000 :BAN00043: 43 0.856649 0.884042 0.00000000 Energy to separate low and high energystates: 0.16505 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08382 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65492 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866012 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3768 6.1070 0.0247 2.0967 4.2801 0.0000 1.2481 1.2976 1.0872 2.4742 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3175 0.4108 6.0166 0.5065 0.0196 0.4430 :VZZ001: EFG INSIDE SPHERE 1 = 1.757595 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907459 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6887 0.0983 0.0102 0.5638 1.1249 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4304 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4133 1.6709 0.4122 0.0969 0.5003 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.376970 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419082 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3117 0.3253 0.0162 0.3701 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.300689 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446602 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3562 0.2883 0.3485 0.3606 0.3466 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.129549 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.378956126 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1698806762 = 26.1130029571 sum_i Sigma_oo(i)*n(i)/2= 81.5374205252 *n/2= 81.5655038762 :EORB -0.646144749208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212436290 Ry :2S 001: 2S -59.140024268 Ry :2PP001: 2P* -50.841969248 Ry :2P 001: 2P -49.924568149 Ry :3S 001: 3S -5.805436542 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.963 0.000 0.000 -398.963 :1S 002: 1S -152.080327042 Ry :2S 002: 2S -11.709523455 Ry :2PP002: 2P* -8.114894361 Ry :2P 002: 2P -8.047579113 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507840791 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.909 0.000 0.000 -790.909 :1S 004: 1S -2844.631923576 Ry :2S 004: 2S -451.616122198 Ry :2PP004: 2P* -425.830422311 Ry :2P 004: 2P -395.465072340 Ry :3S 004: 3S -95.621044508 Ry :3PP004: 3P* -84.755080949 Ry :3P 004: 3P -78.836600530 Ry :3DD004: 3D* -59.814749434 Ry :3D 004: 3D -58.548592380 Ry :4S 004: 4S -18.327200150 Ry :4PP004: 4P* -14.330411719 Ry :4P 004: 4P -13.072675043 Ry :4DD004: 4D* -6.524335620 Ry :4D 004: 4D -6.306233066 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201959 0.000000 14883.118215 14889.320173 :RTO002: 2 12.229605 0.000000 2355.950266 2368.179871 :RTO003: 3 15.205328 0.000000 304.047040 319.252368 :RTO004: 4 321.401328 0.000000 350518.776205 350840.177533 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7216557 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644860 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065282 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190819 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437977 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7298676 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666849 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059206 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189161 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435446 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016943 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005504 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001319 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001866 :DIS : CHARGE DISTANCE ( 0.0016943 for atom 1 spin 1) 0.0006408 :BIG check (qbig,qrms,qtot) 0.565D-03 0.635D-03 0.641D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73699 DISTAN 0.0001729 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0004302 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 485 :INFO : Reduction 1.0007 Expected 0.0203 Next 0.0204 All 0.9997 :INFO : Bounds 0.546D-01 0.200D+00 0.491D+01 0.546D-01 :DIRM : MEMORY 8/8 RESCALE 4.019 RED 1.001 PRED 0.020 NEXT 0.020 :INFO : DMIXM and Projections 0.546D-01 0.204D-01 :DIRP : |BROYD|= 0.128D-04 |PRATT|= 0.142D-03 ANGLE= 118.6 DEGREES :DIRB : |BROYD|= 0.230D-04 |PRATT|= 0.995D-03 ANGLE= 111.1 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7298683 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666850 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059202 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189158 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435449 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552348 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.847 0.000 0.000 48.847 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.533 0.000 0.000 127.533 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.847 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.533 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.847000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.533000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE881:881. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51509E+00 :EFG001: EFG = 1.64035 *10**21 V / m**2 V20 TOT/SRF= 1.42058 -0.07375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82017 0.00000 0.00000 -0.82017 0.00000 0.00000 0.00000 -0.82017 0.00000 0.00000 -0.82017 0.00000 0.00000 0.00000 1.64035 0.00000 0.00000 1.64035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33865E+00 :EFG002: EFG = -0.46315 *10**21 V / m**2 V20 TOT/SRF= -0.40110 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23158 0.00000 0.00000 0.23158 0.00000 0.00000 0.00000 0.23158 0.00000 0.00000 0.23158 0.00000 0.00000 0.00000 -0.46315 0.00000 0.00000 -0.46315 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66622E+00 :EFG003: EFG = 1.22555 *10**21 V / m**2 V20 TOT/SRF= 1.06136 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61278 0.00000 0.00000 -0.61278 0.00000 0.00000 0.00000 -0.61278 0.00000 0.00000 -0.61278 0.00000 0.00000 0.00000 1.22555 0.00000 0.00000 1.22555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10419E+00 :EFG004: EFG = 1.13065 *10**21 V / m**2 V20 TOT/SRF= 0.97918 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56533 0.00000 0.00000 -0.56533 0.00000 0.00000 0.00000 -0.56533 0.00000 0.00000 -0.56533 0.00000 0.00000 0.00000 1.13065 0.00000 0.00000 1.13065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.816 0.000 0.000 447.816 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.421 0.000 0.000 918.421 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688617E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688617E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821517E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821517E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748477E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748477E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125374E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125374E-02 :DEN : DENSITY INTEGRALS = -15949.686115 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22508 -0.39642 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61759 0.22508 -0.84268 v5,v5c,v5x -1.21092 -0.39642 -0.81450 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00382 -0.64522 v5,v5c,v5x 0.35860 1.00382 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184421 -3.3184421 -3.3133364 -3.3133364 -3.3047760 :EIG00006: -3.3036285 -1.6915144 -1.6740747 -0.7679030 -0.6602878 :EIG00011: -0.5031946 -0.5031946 -0.4785015 -0.4681705 -0.4681705 :EIG00016: -0.3798044 -0.2202676 -0.1125083 0.2690094 0.3085701 :EIG00021: 0.3146532 0.3306179 0.3306179 0.3435627 0.3435627 :EIG00026: 0.3573433 0.4010279 0.4064720 0.4064720 0.4521738 :EIG00031: 0.4521738 0.5171655 0.5505256 0.5810044 0.5852008 :EIG00036: 0.5852008 0.6052906 0.7367836 0.7876919 0.8007283 :EIG00041: 0.8007283 0.8124150 0.8752025 0.8801146 0.8892943 :EIG00046: 0.8892943 0.8988054 0.8988054 0.9006227 0.9022724 :EIG00051: 0.9106368 0.9106368 0.9147714 0.9194290 0.9239981 :EIG00056: 0.9239981 0.9550479 0.9734482 1.0000739 1.0323434 :EIG00061: 1.0557431 1.0892151 1.1239779 1.1239779 1.1247762 :EIG00066: 1.1299762 1.1299762 1.2249326 1.2981236 1.2981236 :EIG00071: 1.3101699 1.3895859 1.4508968 1.4508968 1.4802713 :EIG00076: 1.5034368 1.5183062 1.5730706 1.6779642 1.6779642 :EIG00081: 1.7019815 1.7509542 1.7509542 1.9063388 1.9477056 :EIG00086: 1.9477056 1.9626552 1.9910070 1.9910070 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383778 0.448779 2.00000000 :BAN00029: 29 0.401052 0.452697 2.00000000 :BAN00030: 30 0.424933 0.462934 2.00000000 :BAN00031: 31 0.452174 0.478102 2.00000000 :BAN00032: 32 0.464629 0.523082 2.00000000 :BAN00033: 33 0.491674 0.550526 2.00000000 :BAN00034: 34 0.493160 0.585640 1.99843932 :BAN00035: 35 0.521348 0.585640 1.99698772 :BAN00036: 36 0.530571 0.599385 1.77870669 :BAN00037: 37 0.550795 0.708127 0.12065273 :BAN00038: 38 0.552278 0.738369 0.10521354 :BAN00039: 39 0.627861 0.788784 0.00000000 :BAN00040: 40 0.628285 0.800728 0.00000000 :BAN00041: 41 0.791720 0.876844 0.00000000 :BAN00042: 42 0.812415 0.878040 0.00000000 :BAN00043: 43 0.856649 0.884043 0.00000000 Energy to separate low and high energystates: 0.16505 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08382 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65492 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866013 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3768 6.1070 0.0247 2.0967 4.2801 0.0000 1.2481 1.2976 1.0872 2.4742 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3175 0.4108 6.0166 0.5065 0.0196 0.4430 :VZZ001: EFG INSIDE SPHERE 1 = 1.757543 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907460 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6887 0.0983 0.0102 0.5638 1.1249 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4304 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4133 1.6709 0.4122 0.0969 0.5003 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.376977 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419082 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3117 0.3253 0.0162 0.3701 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.300692 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446601 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3562 0.2883 0.3485 0.3606 0.3466 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.129534 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.378959913 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1698806762 = 26.1130029571 sum_i Sigma_oo(i)*n(i)/2= 81.5374205252 *n/2= 81.5655038762 :EORB -0.646144749208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212437277 Ry :2S 001: 2S -59.140024586 Ry :2PP001: 2P* -50.841969646 Ry :2P 001: 2P -49.924568541 Ry :3S 001: 3S -5.805436814 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.969 0.000 0.000 -398.969 :1S 002: 1S -152.080328255 Ry :2S 002: 2S -11.709524401 Ry :2PP002: 2P* -8.114895328 Ry :2P 002: 2P -8.047580079 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507841230 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.890 0.000 0.000 -790.890 :1S 004: 1S -2844.631922045 Ry :2S 004: 2S -451.616120889 Ry :2PP004: 2P* -425.830420953 Ry :2P 004: 2P -395.465071000 Ry :3S 004: 3S -95.621043612 Ry :3PP004: 3P* -84.755080033 Ry :3P 004: 3P -78.836599633 Ry :3DD004: 3D* -59.814748484 Ry :3D 004: 3D -58.548591437 Ry :4S 004: 4S -18.327199556 Ry :4PP004: 4P* -14.330411130 Ry :4P 004: 4P -13.072674462 Ry :4DD004: 4D* -6.524335049 Ry :4D 004: 4D -6.306232497 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201960 0.000000 14883.118230 14889.320190 :RTO002: 2 12.229609 0.000000 2355.950268 2368.179876 :RTO003: 3 15.205330 0.000000 304.047041 319.252370 :RTO004: 4 321.401317 0.000000 350518.776332 350840.177649 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7216537 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644865 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065292 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190825 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437966 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7298683 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666850 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059202 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189158 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435449 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016944 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005517 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001328 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001855 :DIS : CHARGE DISTANCE ( 0.0016944 for atom 1 spin 1) 0.0006411 :BIG check (qbig,qrms,qtot) 0.565D-03 0.635D-03 0.641D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73699 DISTAN 0.0001734 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0004304 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 486 :INFO : Reduction 1.0016 Expected 0.0204 Next 0.0205 All 1.0006 :INFO : Bounds 0.546D-01 0.200D+00 0.487D+01 0.546D-01 :DIRM : MEMORY 8/8 RESCALE 4.111 RED 1.002 PRED 0.020 NEXT 0.021 :INFO : DMIXM and Projections 0.546D-01 0.205D-01 :DIRP : |BROYD|= 0.928D-05 |PRATT|= 0.146D-03 ANGLE= 64.1 DEGREES :DIRB : |BROYD|= 0.149D-04 |PRATT|= 0.995D-03 ANGLE= 72.3 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7298685 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666847 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059202 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189159 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435449 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552348 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.847 0.000 0.000 48.847 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.531 0.000 0.000 127.531 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.847 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.531 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.847000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.531000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE882:882. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51509E+00 :EFG001: EFG = 1.64038 *10**21 V / m**2 V20 TOT/SRF= 1.42061 -0.07375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82019 0.00000 0.00000 -0.82019 0.00000 0.00000 0.00000 -0.82019 0.00000 0.00000 -0.82019 0.00000 0.00000 0.00000 1.64038 0.00000 0.00000 1.64038 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33865E+00 :EFG002: EFG = -0.46317 *10**21 V / m**2 V20 TOT/SRF= -0.40111 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23158 0.00000 0.00000 0.23158 0.00000 0.00000 0.00000 0.23158 0.00000 0.00000 0.23158 0.00000 0.00000 0.00000 -0.46317 0.00000 0.00000 -0.46317 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66622E+00 :EFG003: EFG = 1.22555 *10**21 V / m**2 V20 TOT/SRF= 1.06136 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61278 0.00000 0.00000 -0.61278 0.00000 0.00000 0.00000 -0.61278 0.00000 0.00000 -0.61278 0.00000 0.00000 0.00000 1.22555 0.00000 0.00000 1.22555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10420E+00 :EFG004: EFG = 1.13073 *10**21 V / m**2 V20 TOT/SRF= 0.97924 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56536 0.00000 0.00000 -0.56536 0.00000 0.00000 0.00000 -0.56536 0.00000 0.00000 -0.56536 0.00000 0.00000 0.00000 1.13073 0.00000 0.00000 1.13073 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.813 0.000 0.000 447.813 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.412 0.000 0.000 918.412 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688573E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688573E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821513E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821513E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748479E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748479E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125373E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125373E-02 :DEN : DENSITY INTEGRALS = -15949.686104 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22508 -0.39642 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61759 0.22508 -0.84268 v5,v5c,v5x -1.21092 -0.39642 -0.81450 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00382 -0.64522 v5,v5c,v5x 0.35860 1.00382 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184425 -3.3184425 -3.3133368 -3.3133368 -3.3047765 :EIG00006: -3.3036290 -1.6915143 -1.6740746 -0.7679028 -0.6602875 :EIG00011: -0.5031945 -0.5031945 -0.4785014 -0.4681704 -0.4681704 :EIG00016: -0.3798043 -0.2202677 -0.1125084 0.2690095 0.3085700 :EIG00021: 0.3146534 0.3306181 0.3306181 0.3435625 0.3435625 :EIG00026: 0.3573432 0.4010276 0.4064718 0.4064718 0.4521740 :EIG00031: 0.4521740 0.5171651 0.5505252 0.5810041 0.5852005 :EIG00036: 0.5852005 0.6052903 0.7367836 0.7876918 0.8007281 :EIG00041: 0.8007281 0.8124150 0.8752023 0.8801148 0.8892944 :EIG00046: 0.8892944 0.8988055 0.8988055 0.9006228 0.9022725 :EIG00051: 0.9106370 0.9106370 0.9147714 0.9194291 0.9239982 :EIG00056: 0.9239982 0.9550480 0.9734483 1.0000740 1.0323434 :EIG00061: 1.0557432 1.0892151 1.1239780 1.1239780 1.1247762 :EIG00066: 1.1299762 1.1299762 1.2249327 1.2981236 1.2981236 :EIG00071: 1.3101699 1.3895859 1.4508968 1.4508968 1.4802712 :EIG00076: 1.5034367 1.5183061 1.5730707 1.6779642 1.6779642 :EIG00081: 1.7019814 1.7509543 1.7509543 1.9063387 1.9477057 :EIG00086: 1.9477057 1.9626552 1.9910070 1.9910070 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383778 0.448778 2.00000000 :BAN00029: 29 0.401051 0.452697 2.00000000 :BAN00030: 30 0.424933 0.462934 2.00000000 :BAN00031: 31 0.452174 0.478102 2.00000000 :BAN00032: 32 0.464628 0.523081 2.00000000 :BAN00033: 33 0.491674 0.550525 2.00000000 :BAN00034: 34 0.493160 0.585639 1.99843943 :BAN00035: 35 0.521348 0.585639 1.99698799 :BAN00036: 36 0.530571 0.599385 1.77870659 :BAN00037: 37 0.550795 0.708127 0.12065264 :BAN00038: 38 0.552278 0.738369 0.10521335 :BAN00039: 39 0.627860 0.788784 0.00000000 :BAN00040: 40 0.628284 0.800728 0.00000000 :BAN00041: 41 0.791720 0.876844 0.00000000 :BAN00042: 42 0.812415 0.878041 0.00000000 :BAN00043: 43 0.856649 0.884043 0.00000000 Energy to separate low and high energystates: 0.16505 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08382 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65492 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866015 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3768 6.1070 0.0247 2.0967 4.2801 0.0000 1.2481 1.2976 1.0872 2.4742 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3175 0.4108 6.0166 0.5065 0.0196 0.4430 :VZZ001: EFG INSIDE SPHERE 1 = 1.757514 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907459 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6887 0.0983 0.0102 0.5638 1.1249 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4304 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4133 1.6709 0.4122 0.0969 0.5003 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.376973 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419082 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3117 0.3253 0.0162 0.3701 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.300692 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446600 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3562 0.2883 0.3485 0.3606 0.3466 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.129542 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.378965950 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1698806762 = 26.1130029571 sum_i Sigma_oo(i)*n(i)/2= 81.5374205252 *n/2= 81.5655038762 :EORB -0.646144749208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212437450 Ry :2S 001: 2S -59.140025018 Ry :2PP001: 2P* -50.841970045 Ry :2P 001: 2P -49.924568943 Ry :3S 001: 3S -5.805437237 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.965 0.000 0.000 -398.965 :1S 002: 1S -152.080328246 Ry :2S 002: 2S -11.709524419 Ry :2PP002: 2P* -8.114895344 Ry :2P 002: 2P -8.047580094 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507840898 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.883 0.000 0.000 -790.883 :1S 004: 1S -2844.631922196 Ry :2S 004: 2S -451.616120984 Ry :2PP004: 2P* -425.830421061 Ry :2P 004: 2P -395.465071103 Ry :3S 004: 3S -95.621043587 Ry :3PP004: 3P* -84.755080014 Ry :3P 004: 3P -78.836599608 Ry :3DD004: 3D* -59.814748475 Ry :3D 004: 3D -58.548591426 Ry :4S 004: 4S -18.327199436 Ry :4PP004: 4P* -14.330411009 Ry :4P 004: 4P -13.072674339 Ry :4DD004: 4D* -6.524334925 Ry :4D 004: 4D -6.306232373 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201961 0.000000 14883.118224 14889.320185 :RTO002: 2 12.229608 0.000000 2355.950267 2368.179876 :RTO003: 3 15.205329 0.000000 304.047041 319.252370 :RTO004: 4 321.401315 0.000000 350518.776257 350840.177573 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7216515 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644889 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065286 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190820 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437964 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7298685 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666847 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059202 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189159 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435449 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016923 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005511 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001323 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001854 :DIS : CHARGE DISTANCE ( 0.0016923 for atom 1 spin 1) 0.0006403 :BIG check (qbig,qrms,qtot) 0.564D-03 0.634D-03 0.640D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73699 DISTAN 0.0001730 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0004298 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 487 :INFO : Reduction 0.9983 Expected 0.0205 Next 0.0202 All 0.9986 :INFO : Bounds 0.546D-01 0.200D+00 0.494D+01 0.546D-01 :DIRM : MEMORY 8/8 RESCALE 4.210 RED 0.998 PRED 0.021 NEXT 0.020 :INFO : DMIXM and Projections 0.546D-01 0.202D-01 :DIRP : |BROYD|= 0.300D-04 |PRATT|= 0.149D-03 ANGLE= 115.4 DEGREES :DIRB : |BROYD|= 0.638D-04 |PRATT|= 0.996D-03 ANGLE= 107.6 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7298650 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666883 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059197 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189149 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435447 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552348 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.848 0.000 0.000 48.848 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.529 0.000 0.000 127.529 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.848 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.529 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.848000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.529000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE883:883. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51509E+00 :EFG001: EFG = 1.64032 *10**21 V / m**2 V20 TOT/SRF= 1.42056 -0.07374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82016 0.00000 0.00000 -0.82016 0.00000 0.00000 0.00000 -0.82016 0.00000 0.00000 -0.82016 0.00000 0.00000 0.00000 1.64032 0.00000 0.00000 1.64032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33865E+00 :EFG002: EFG = -0.46318 *10**21 V / m**2 V20 TOT/SRF= -0.40113 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23159 0.00000 0.00000 0.23159 0.00000 0.00000 0.00000 0.23159 0.00000 0.00000 0.23159 0.00000 0.00000 0.00000 -0.46318 0.00000 0.00000 -0.46318 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66621E+00 :EFG003: EFG = 1.22555 *10**21 V / m**2 V20 TOT/SRF= 1.06136 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61277 0.00000 0.00000 -0.61277 0.00000 0.00000 0.00000 -0.61277 0.00000 0.00000 -0.61277 0.00000 0.00000 0.00000 1.22555 0.00000 0.00000 1.22555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10419E+00 :EFG004: EFG = 1.13074 *10**21 V / m**2 V20 TOT/SRF= 0.97925 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56537 0.00000 0.00000 -0.56537 0.00000 0.00000 0.00000 -0.56537 0.00000 0.00000 -0.56537 0.00000 0.00000 0.00000 1.13074 0.00000 0.00000 1.13074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.783 0.000 0.000 447.783 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.412 0.000 0.000 918.412 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688670E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688670E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821523E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821523E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748479E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748479E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125368E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125368E-02 :DEN : DENSITY INTEGRALS = -15949.686050 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22508 -0.39641 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61760 0.22508 -0.84268 v5,v5c,v5x -1.21092 -0.39641 -0.81450 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00382 -0.64522 v5,v5c,v5x 0.35860 1.00382 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184376 -3.3184376 -3.3133319 -3.3133319 -3.3047714 :EIG00006: -3.3036239 -1.6915164 -1.6740766 -0.7679056 -0.6602910 :EIG00011: -0.5031968 -0.5031968 -0.4785029 -0.4681727 -0.4681727 :EIG00016: -0.3798058 -0.2202652 -0.1125062 0.2690092 0.3085721 :EIG00021: 0.3146502 0.3306156 0.3306156 0.3435657 0.3435657 :EIG00026: 0.3573438 0.4010324 0.4064745 0.4064745 0.4521712 :EIG00031: 0.4521712 0.5171690 0.5505301 0.5810068 0.5852047 :EIG00036: 0.5852047 0.6052951 0.7367836 0.7876919 0.8007304 :EIG00041: 0.8007304 0.8124138 0.8752057 0.8801125 0.8892921 :EIG00046: 0.8892921 0.8988037 0.8988037 0.9006208 0.9022711 :EIG00051: 0.9106352 0.9106352 0.9147720 0.9194272 0.9239960 :EIG00056: 0.9239960 0.9550459 0.9734473 1.0000725 1.0323425 :EIG00061: 1.0557411 1.0892154 1.1239781 1.1239781 1.1247753 :EIG00066: 1.1299758 1.1299758 1.2249327 1.2981232 1.2981232 :EIG00071: 1.3101690 1.3895864 1.4508971 1.4508971 1.4802734 :EIG00076: 1.5034382 1.5183072 1.5730699 1.6779652 1.6779652 :EIG00081: 1.7019836 1.7509533 1.7509533 1.9063390 1.9477055 :EIG00086: 1.9477055 1.9626557 1.9910077 1.9910077 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383777 0.448781 2.00000000 :BAN00029: 29 0.401056 0.452695 2.00000000 :BAN00030: 30 0.424932 0.462938 2.00000000 :BAN00031: 31 0.452171 0.478106 2.00000000 :BAN00032: 32 0.464632 0.523085 2.00000000 :BAN00033: 33 0.491677 0.550530 2.00000000 :BAN00034: 34 0.493164 0.585643 1.99843742 :BAN00035: 35 0.521352 0.585643 1.99698317 :BAN00036: 36 0.530574 0.599387 1.77871192 :BAN00037: 37 0.550798 0.708129 0.12065288 :BAN00038: 38 0.552281 0.738369 0.10521462 :BAN00039: 39 0.627865 0.788786 0.00000000 :BAN00040: 40 0.628289 0.800730 0.00000000 :BAN00041: 41 0.791722 0.876842 0.00000000 :BAN00042: 42 0.812414 0.878039 0.00000000 :BAN00043: 43 0.856648 0.884041 0.00000000 Energy to separate low and high energystates: 0.16505 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08382 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65492 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.865988 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3768 6.1070 0.0247 2.0967 4.2801 0.0000 1.2481 1.2976 1.0872 2.4742 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3175 0.4108 6.0166 0.5065 0.0196 0.4430 :VZZ001: EFG INSIDE SPHERE 1 = 1.757773 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907464 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6887 0.0983 0.0102 0.5638 1.1249 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4304 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4133 1.6709 0.4122 0.0969 0.5003 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.376999 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419088 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3117 0.3253 0.0162 0.3701 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.300682 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446604 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3562 0.2883 0.3485 0.3606 0.3466 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.129464 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.378893450 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1698806762 = 26.1130029571 sum_i Sigma_oo(i)*n(i)/2= 81.5374205252 *n/2= 81.5655038762 :EORB -0.646144749208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212432203 Ry :2S 001: 2S -59.140020369 Ry :2PP001: 2P* -50.841965341 Ry :2P 001: 2P -49.924564243 Ry :3S 001: 3S -5.805432294 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.949 0.000 0.000 -398.949 :1S 002: 1S -152.080327089 Ry :2S 002: 2S -11.709522997 Ry :2PP002: 2P* -8.114893943 Ry :2P 002: 2P -8.047578692 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507845042 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.879 0.000 0.000 -790.879 :1S 004: 1S -2844.631926162 Ry :2S 004: 2S -451.616124468 Ry :2PP004: 2P* -425.830424647 Ry :2P 004: 2P -395.465074653 Ry :3S 004: 3S -95.621046258 Ry :3PP004: 3P* -84.755082723 Ry :3P 004: 3P -78.836602281 Ry :3DD004: 3D* -59.814751249 Ry :3D 004: 3D -58.548594187 Ry :4S 004: 4S -18.327201594 Ry :4PP004: 4P* -14.330413163 Ry :4P 004: 4P -13.072676481 Ry :4DD004: 4D* -6.524337056 Ry :4D 004: 4D -6.306234501 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201945 0.000000 14883.118154 14889.320099 :RTO002: 2 12.229605 0.000000 2355.950284 2368.179889 :RTO003: 3 15.205334 0.000000 304.047041 319.252375 :RTO004: 4 321.401333 0.000000 350518.776611 350840.177944 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7216784 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644615 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065336 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190876 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437999 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7298650 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666883 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059197 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189149 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435447 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017148 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005560 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001379 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001881 :DIS : CHARGE DISTANCE ( 0.0017148 for atom 1 spin 1) 0.0006492 :BIG check (qbig,qrms,qtot) 0.572D-03 0.643D-03 0.649D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73700 DISTAN 0.0001750 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0004353 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 488 :INFO : Reduction 1.0120 Expected 0.0202 Next 0.0206 All 1.0128 :INFO : Bounds 0.539D-01 0.200D+00 0.486D+01 0.539D-01 :DIRM : MEMORY 8/8 RESCALE 4.325 RED 1.012 PRED 0.020 NEXT 0.021 :INFO : DMIXM and Projections 0.539D-01 0.206D-01 :DIRP : |BROYD|= 0.647D-05 |PRATT|= 0.153D-03 ANGLE= 103.3 DEGREES :DIRB : |BROYD|= 0.133D-04 |PRATT|= 0.996D-03 ANGLE= 99.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7298658 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666880 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059193 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189154 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435444 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552343 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.834 0.000 0.000 48.834 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.533 0.000 0.000 127.533 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.834 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.533 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.834000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.533000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE884:884. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51509E+00 :EFG001: EFG = 1.64035 *10**21 V / m**2 V20 TOT/SRF= 1.42059 -0.07374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82018 0.00000 0.00000 -0.82018 0.00000 0.00000 0.00000 -0.82018 0.00000 0.00000 -0.82018 0.00000 0.00000 0.00000 1.64035 0.00000 0.00000 1.64035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33865E+00 :EFG002: EFG = -0.46315 *10**21 V / m**2 V20 TOT/SRF= -0.40110 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23158 0.00000 0.00000 0.23158 0.00000 0.00000 0.00000 0.23158 0.00000 0.00000 0.23158 0.00000 0.00000 0.00000 -0.46315 0.00000 0.00000 -0.46315 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66622E+00 :EFG003: EFG = 1.22554 *10**21 V / m**2 V20 TOT/SRF= 1.06135 -0.05371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61277 0.00000 0.00000 -0.61277 0.00000 0.00000 0.00000 -0.61277 0.00000 0.00000 -0.61277 0.00000 0.00000 0.00000 1.22554 0.00000 0.00000 1.22554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10419E+00 :EFG004: EFG = 1.13077 *10**21 V / m**2 V20 TOT/SRF= 0.97928 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56539 0.00000 0.00000 -0.56539 0.00000 0.00000 0.00000 -0.56539 0.00000 0.00000 -0.56539 0.00000 0.00000 0.00000 1.13077 0.00000 0.00000 1.13077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.789 0.000 0.000 447.789 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.384 0.000 0.000 918.384 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688682E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688682E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821528E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821528E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748479E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748479E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125370E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125370E-02 :DEN : DENSITY INTEGRALS = -15949.686046 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22508 -0.39641 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61760 0.22508 -0.84268 v5,v5c,v5x -1.21092 -0.39641 -0.81450 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00382 -0.64522 v5,v5c,v5x 0.35860 1.00382 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184387 -3.3184387 -3.3133330 -3.3133330 -3.3047724 :EIG00006: -3.3036249 -1.6915159 -1.6740762 -0.7679047 -0.6602897 :EIG00011: -0.5031962 -0.5031962 -0.4785027 -0.4681721 -0.4681721 :EIG00016: -0.3798054 -0.2202659 -0.1125069 0.2690094 0.3085715 :EIG00021: 0.3146513 0.3306165 0.3306165 0.3435649 0.3435649 :EIG00026: 0.3573437 0.4010313 0.4064738 0.4064738 0.4521722 :EIG00031: 0.4521722 0.5171682 0.5505291 0.5810062 0.5852038 :EIG00036: 0.5852038 0.6052940 0.7367835 0.7876918 0.8007298 :EIG00041: 0.8007298 0.8124140 0.8752049 0.8801130 0.8892926 :EIG00046: 0.8892926 0.8988039 0.8988039 0.9006211 0.9022712 :EIG00051: 0.9106354 0.9106354 0.9147718 0.9194275 0.9239964 :EIG00056: 0.9239964 0.9550464 0.9734474 1.0000729 1.0323427 :EIG00061: 1.0557416 1.0892154 1.1239780 1.1239780 1.1247755 :EIG00066: 1.1299759 1.1299759 1.2249327 1.2981233 1.2981233 :EIG00071: 1.3101693 1.3895862 1.4508969 1.4508969 1.4802728 :EIG00076: 1.5034377 1.5183068 1.5730701 1.6779649 1.6779649 :EIG00081: 1.7019830 1.7509536 1.7509536 1.9063389 1.9477055 :EIG00086: 1.9477055 1.9626556 1.9910074 1.9910074 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383778 0.448780 2.00000000 :BAN00029: 29 0.401055 0.452696 2.00000000 :BAN00030: 30 0.424932 0.462937 2.00000000 :BAN00031: 31 0.452172 0.478105 2.00000000 :BAN00032: 32 0.464632 0.523084 2.00000000 :BAN00033: 33 0.491676 0.550529 2.00000000 :BAN00034: 34 0.493163 0.585643 1.99843779 :BAN00035: 35 0.521352 0.585643 1.99698406 :BAN00036: 36 0.530574 0.599387 1.77871081 :BAN00037: 37 0.550797 0.708129 0.12065287 :BAN00038: 38 0.552281 0.738369 0.10521447 :BAN00039: 39 0.627864 0.788785 0.00000000 :BAN00040: 40 0.628288 0.800730 0.00000000 :BAN00041: 41 0.791721 0.876843 0.00000000 :BAN00042: 42 0.812414 0.878039 0.00000000 :BAN00043: 43 0.856648 0.884041 0.00000000 Energy to separate low and high energystates: 0.16505 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08382 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65492 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.865992 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3768 6.1070 0.0247 2.0967 4.2801 0.0000 1.2481 1.2976 1.0872 2.4742 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3175 0.4108 6.0166 0.5065 0.0196 0.4430 :VZZ001: EFG INSIDE SPHERE 1 = 1.757746 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907464 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6887 0.0983 0.0102 0.5638 1.1249 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4304 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4133 1.6709 0.4122 0.0969 0.5003 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.377003 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419085 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5473 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3117 0.3253 0.0162 0.3701 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.300689 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446604 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3562 0.2883 0.3485 0.3606 0.3466 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.129457 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.378903930 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1698806762 = 26.1130029571 sum_i Sigma_oo(i)*n(i)/2= 81.5374205252 *n/2= 81.5655038762 :EORB -0.646144749208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212433974 Ry :2S 001: 2S -59.140021515 Ry :2PP001: 2P* -50.841966559 Ry :2P 001: 2P -49.924565456 Ry :3S 001: 3S -5.805433305 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.952 0.000 0.000 -398.952 :1S 002: 1S -152.080328342 Ry :2S 002: 2S -11.709524042 Ry :2PP002: 2P* -8.114895005 Ry :2P 002: 2P -8.047579753 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507843504 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 790.856 0.000 0.000 -790.856 :1S 004: 1S -2844.631924852 Ry :2S 004: 2S -451.616123454 Ry :2PP004: 2P* -425.830423569 Ry :2P 004: 2P -395.465073598 Ry :3S 004: 3S -95.621045744 Ry :3PP004: 3P* -84.755082186 Ry :3P 004: 3P -78.836601766 Ry :3DD004: 3D* -59.814750673 Ry :3D 004: 3D -58.548593618 Ry :4S 004: 4S -18.327201320 Ry :4PP004: 4P* -14.330412886 Ry :4P 004: 4P -13.072676204 Ry :4DD004: 4D* -6.524336770 Ry :4D 004: 4D -6.306234214 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201948 0.000000 14883.118175 14889.320122 :RTO002: 2 12.229608 0.000000 2355.950284 2368.179892 :RTO003: 3 15.205332 0.000000 304.047041 319.252373 :RTO004: 4 321.401345 0.000000 350518.776655 350840.178000 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7216746 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8644659 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065336 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190852 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437997 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7298658 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666880 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059193 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189154 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435444 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017116 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005563 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001354 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001881 :DIS : CHARGE DISTANCE ( 0.0017116 for atom 1 spin 1) 0.0006479 :BIG check (qbig,qrms,qtot) 0.571D-03 0.642D-03 0.648D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73700 DISTAN 0.0001749 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0004346 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 489 :INFO : Reduction 0.9991 Expected 0.0206 Next 0.0178 All 0.9984 :INFO : Bounds 0.540D-01 0.200D+00 0.563D+01 0.540D-01 :DIRM : MEMORY 8/8 RESCALE 4.452 RED 0.999 PRED 0.021 NEXT 0.018 :INFO : DMIXM and Projections 0.540D-01 0.178D-01 :DIRP : |BROYD|= 0.122D-03 |PRATT|= 0.158D-03 ANGLE= 58.7 DEGREES :DIRB : |BROYD|= 0.260D-03 |PRATT|= 0.997D-03 ANGLE= 64.9 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7298717 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666745 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059275 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189141 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435480 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552343 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.837 0.000 0.000 48.837 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.528 0.000 0.000 127.528 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.837 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.528 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.837000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.528000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE885:885. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51509E+00 :EFG001: EFG = 1.63979 *10**21 V / m**2 V20 TOT/SRF= 1.42010 -0.07375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81990 0.00000 0.00000 -0.81990 0.00000 0.00000 0.00000 -0.81990 0.00000 0.00000 -0.81990 0.00000 0.00000 0.00000 1.63979 0.00000 0.00000 1.63979 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33865E+00 :EFG002: EFG = -0.46342 *10**21 V / m**2 V20 TOT/SRF= -0.40134 -0.05031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23171 0.00000 0.00000 0.23171 0.00000 0.00000 0.00000 0.23171 0.00000 0.00000 0.23171 0.00000 0.00000 0.00000 -0.46342 0.00000 0.00000 -0.46342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66622E+00 :EFG003: EFG = 1.22563 *10**21 V / m**2 V20 TOT/SRF= 1.06143 -0.05372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61282 0.00000 0.00000 -0.61282 0.00000 0.00000 0.00000 -0.61282 0.00000 0.00000 -0.61282 0.00000 0.00000 0.00000 1.22563 0.00000 0.00000 1.22563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10420E+00 :EFG004: EFG = 1.12981 *10**21 V / m**2 V20 TOT/SRF= 0.97844 0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56490 0.00000 0.00000 -0.56490 0.00000 0.00000 0.00000 -0.56490 0.00000 0.00000 -0.56490 0.00000 0.00000 0.00000 1.12981 0.00000 0.00000 1.12981 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 447.896 0.000 0.000 447.896 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 918.815 0.000 0.000 918.815 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688357E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4688357E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821399E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2821399E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748464E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748464E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125378E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125378E-02 :DEN : DENSITY INTEGRALS = -15949.686322 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22508 -0.39642 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61760 0.22508 -0.84268 v5,v5c,v5x -1.21093 -0.39642 -0.81451 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00382 -0.64522 v5,v5c,v5x 0.35860 1.00382 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3184495 -3.3184495 -3.3133439 -3.3133439 -3.3047836 :EIG00006: -3.3036361 -1.6915121 -1.6740722 -0.7679029 -0.6602891 :EIG00011: -0.5031930 -0.5031930 -0.4784991 -0.4681687 -0.4681687 :EIG00016: -0.3798034 -0.2202683 -0.1125078 0.2690083 0.3085695 :EIG00021: 0.3146526 0.3306175 0.3306175 0.3435592 0.3435592 :EIG00026: 0.3573412 0.4010214 0.4064697 0.4064697 0.4521726 :EIG00031: 0.4521726 0.5171602 0.5505184 0.5810016 0.5851953 :EIG00036: 0.5851953 0.6052835 0.7367849 0.7876925 0.8007267 :EIG00041: 0.8007267 0.8124175 0.8751986 0.8801174 0.8892973 :EIG00046: 0.8892973 0.8988092 0.8988092 0.9006266 0.9022759 :EIG00051: 0.9106407 0.9106407 0.9147720 0.9194325 0.9240011 :EIG00056: 0.9240011 0.9550497 0.9734499 1.0000756 1.0323449 :EIG00061: 1.0557446 1.0892141 1.1239786 1.1239786 1.1247777 :EIG00066: 1.1299766 1.1299766 1.2249317 1.2981246 1.2981246 :EIG00071: 1.3101697 1.3895866 1.4508974 1.4508974 1.4802702 :EIG00076: 1.5034371 1.5183073 1.5730714 1.6779632 1.6779632 :EIG00081: 1.7019800 1.7509544 1.7509544 1.9063390 1.9477060 :EIG00086: 1.9477060 1.9626544 1.9910070 1.9910070 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383776 0.448775 2.00000000 :BAN00029: 29 0.401045 0.452695 2.00000000 :BAN00030: 30 0.424932 0.462929 2.00000000 :BAN00031: 31 0.452173 0.478096 2.00000000 :BAN00032: 32 0.464624 0.523076 2.00000000 :BAN00033: 33 0.491672 0.550518 2.00000000 :BAN00034: 34 0.493154 0.585634 1.99844308 :BAN00035: 35 0.521342 0.585634 1.99699659 :BAN00036: 36 0.530566 0.599383 1.77869527 :BAN00037: 37 0.550792 0.708126 0.12065327 :BAN00038: 38 0.552275 0.738369 0.10521178 :BAN00039: 39 0.627854 0.788784 0.00000000 :BAN00040: 40 0.628278 0.800727 0.00000000 :BAN00041: 41 0.791719 0.876847 0.00000000 :BAN00042: 42 0.812417 0.878043 0.00000000 :BAN00043: 43 0.856651 0.884046 0.00000000 Energy to separate low and high energystates: 0.16505 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08382 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65491 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.866070 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3517 6.3768 6.1071 0.0247 2.0967 4.2801 0.0000 1.2481 1.2976 1.0872 2.4742 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1869 6.0593 -3.2709 0.0904 -0.1325 0.0051 -0.1674 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2545 0.4009 0.3175 0.4108 6.0167 0.5065 0.0196 0.4430 :VZZ001: EFG INSIDE SPHERE 1 = 1.757163 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.907439 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6887 0.0983 0.0102 0.5638 1.1249 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0274 -0.1472 0.0178 -0.3347 0.0014 -1.4304 0.0004 -1.9309 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0805 0.4133 1.6709 0.4122 0.0969 0.5003 0.0098 0.5068 :VZZ002: EFG INSIDE SPHERE 2 = -0.376824 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.419086 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4931 0.0472 0.0133 1.4799 3.0132 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6650 0.1815 -0.5472 0.0310 -0.6228 0.0092 -0.6564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3117 0.3253 0.0162 0.3701 0.0041 0.3576 :VZZ003: EFG INSIDE SPHERE 3 = 1.300661 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446591 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0040 0.3810 0.1629 1.6675 3.3365 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6652 4.7157 -0.4829 0.0204 -0.5301 0.0062 -0.5546 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3562 0.2883 0.3485 0.3606 0.3466 0.1566 0.3754 :VZZ004: EFG INSIDE SPHERE 4 = 1.129909 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.379125519 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1698806762 = 26.1130029571 sum_i Sigma_oo(i)*n(i)/2= 81.5374205252 *n/2= 81.5655038762 :EORB -0.646144749208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212438350 Ry :2S 001: 2S -59.140029617 Ry :2PP001: 2P* -50.841974186 Ry :2P 001: 2P -49.924573123 Ry :3S 001: 3S -5.805444397 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.026 0.000 0.000 -399.026 :1S 002: 1S -152.080317665 Ry :2S 002: 2S -11.709517315 Ry :2PP002: 2P* -8.114887965 Ry :2P 002: 2P -8.047572731 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507841395 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 791.240 0.000 0.000 -791.240 :1S 004: 1S -2844.631921633 Ry :2S 004: 2S -451.616119110 Ry :2PP004: 2P* -425.830419470 Ry :2P 004: 2P -395.465069413 Ry :3S 004: 3S -95.621039694 Ry :3PP004: 3P* -84.755076213 Ry :3P 004: 3P -78.836595732 Ry :3DD004: 3D* -59.814744825 Ry :3D 004: 3D -58.548587745 Ry :4S 004: 4S -18.327195223 Ry :4PP004: 4P* -14.330406847 Ry :4P 004: 4P -13.072670225 Ry :4DD004: 4D* -6.524330948 Ry :4D 004: 4D -6.306228414 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.201991 0.000000 14883.118305 14889.320296 :RTO002: 2 12.229581 0.000000 2355.950206 2368.179787 :RTO003: 3 15.205332 0.000000 304.047037 319.252368 :RTO004: 4 321.401135 0.000000 350518.774929 350840.176065 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7215926 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8645437 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9065083 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4190862 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4437872 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7298717 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8666745 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9059275 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189141 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435480 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016428 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005269 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001365 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001770 :DIS : CHARGE DISTANCE ( 0.0016428 for atom 1 spin 1) 0.0006208 :BIG check (qbig,qrms,qtot) 0.548D-03 0.615D-03 0.621D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73694 DISTAN 0.0001673 :CHARG: CLM CHARGE TOTAL 6.14373 DISTAN 0.0004172 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.527D+01 :INFO : Number of Memory Steps 8 Skipping 490 :INFO : Reduction 0.9581 Expected 0.0178 Next 0.2084 All 0.9598 :INFO : Bounds 0.563D-01 0.200D+00 0.480D+00 0.563D-01 :DIRM : MEMORY 8/8 RESCALE 5.272 RED 0.958 PRED 0.018 NEXT 0.208 :INFO : DMIXM and Projections 0.563D-01 0.208D+00 :DIRP : |BROYD|= 0.256D-02 |PRATT|= 0.186D-03 ANGLE= 56.7 DEGREES :DIRB : |BROYD|= 0.503D-02 |PRATT|= 0.100D-02 ANGLE= 65.5 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7300542 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663894 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060592 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189260 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435983 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552358 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 48.870 0.000 0.000 48.870 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 127.575 0.000 0.000 127.575 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 48.870 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.575 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 48.870000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.575000000 partial forces ------- LaFePO.scf0 -------- --------- :ITE886:886. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.51486E+00 :EFG001: EFG = 1.63498 *10**21 V / m**2 V20 TOT/SRF= 1.41593 -0.07400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.81749 0.00000 0.00000 -0.81749 0.00000 0.00000 0.00000 -0.81749 0.00000 0.00000 -0.81749 0.00000 0.00000 0.00000 1.63498 0.00000 0.00000 1.63498 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 P VCOUL-ZERO = 0.33858E+00 :EFG002: EFG = -0.46623 *10**21 V / m**2 V20 TOT/SRF= -0.40376 -0.05034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.23311 0.00000 0.00000 0.23311 0.00000 0.00000 0.00000 0.23311 0.00000 0.00000 0.23311 0.00000 0.00000 0.00000 -0.46623 0.00000 0.00000 -0.46623 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.66630E+00 :EFG003: EFG = 1.22651 *10**21 V / m**2 V20 TOT/SRF= 1.06219 -0.05376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61325 0.00000 0.00000 -0.61325 0.00000 0.00000 0.00000 -0.61325 0.00000 0.00000 -0.61325 0.00000 0.00000 0.00000 1.22651 0.00000 0.00000 1.22651 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.10429E+00 :EFG004: EFG = 1.12101 *10**21 V / m**2 V20 TOT/SRF= 0.97082 0.00539 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56051 0.00000 0.00000 -0.56051 0.00000 0.00000 0.00000 -0.56051 0.00000 0.00000 -0.56051 0.00000 0.00000 0.00000 1.12101 0.00000 0.00000 1.12101 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 450.058 0.000 0.000 450.058 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 923.470 0.000 0.000 923.470 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682232E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682232E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819264E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2819264E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748298E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748298E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125580E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125580E-02 :DEN : DENSITY INTEGRALS = -15949.690503 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22516 -0.39672 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61751 0.22516 -0.84267 v5,v5c,v5x -1.21123 -0.39672 -0.81451 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00382 -0.64522 v5,v5c,v5x 0.35860 1.00382 -0.64522 ------- LaFePO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3200 E(BOTTOM)= -3.375 E(TOP)= -3.265 LOCAL ORBITAL :E2_0001: E( 2)= 0.4900 E(BOTTOM)= 0.200 E(TOP)= 0.780 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7150 E(BOTTOM)= -1.220 E(TOP)= -0.210 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.6900 E(BOTTOM)= -2.390 E(TOP)= -0.990 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3300 E(BOTTOM)= -1.350 E(TOP)= 0.690 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3200 E(BOTTOM)= 0.320 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1015LOs: 70 RKM= 7.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3187389 -3.3187389 -3.3136335 -3.3136335 -3.3050815 :EIG00006: -3.3039342 -1.6914031 -1.6739624 -0.7677967 -0.6601812 :EIG00011: -0.5030857 -0.5030857 -0.4784088 -0.4680598 -0.4680598 :EIG00016: -0.3797319 -0.2203695 -0.1125815 0.2690002 0.3084786 :EIG00021: 0.3147610 0.3307013 0.3307013 0.3433902 0.3433902 :EIG00026: 0.3572928 0.4007517 0.4063367 0.4063367 0.4522589 :EIG00031: 0.4522589 0.5169381 0.5502330 0.5808603 0.5849624 :EIG00036: 0.5849624 0.6050022 0.7368030 0.7876957 0.8006164 :EIG00041: 0.8006164 0.8124931 0.8750142 0.8802397 0.8894209 :EIG00046: 0.8894209 0.8989256 0.8989256 0.9007533 0.9023746 :EIG00051: 0.9107593 0.9107593 0.9147569 0.9195493 0.9241224 :EIG00056: 0.9241224 0.9551509 0.9735068 1.0001551 1.0323965 :EIG00061: 1.0558434 1.0891869 1.1239797 1.1239797 1.1248342 :EIG00066: 1.1299989 1.1299989 1.2249218 1.2981534 1.2981534 :EIG00071: 1.3101987 1.3895781 1.4508952 1.4508952 1.4801700 :EIG00076: 1.5033845 1.5182820 1.5731137 1.6779120 1.6779120 :EIG00081: 1.7018787 1.7509937 1.7509937 1.9063306 1.9477157 :EIG00086: 1.9477157 1.9626257 1.9909818 1.9909818 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFePO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00028: 28 0.383792 0.448623 2.00000000 :BAN00029: 29 0.400775 0.452724 2.00000000 :BAN00030: 30 0.424964 0.462715 2.00000000 :BAN00031: 31 0.452259 0.477839 2.00000000 :BAN00032: 32 0.464405 0.522847 2.00000000 :BAN00033: 33 0.491542 0.550233 2.00000000 :BAN00034: 34 0.492903 0.585407 1.99856798 :BAN00035: 35 0.521081 0.585407 1.99728973 :BAN00036: 36 0.530359 0.599271 1.77835195 :BAN00037: 37 0.550632 0.708026 0.12065147 :BAN00038: 38 0.552099 0.738365 0.10513886 :BAN00039: 39 0.627594 0.788717 0.00000000 :BAN00040: 40 0.628019 0.800616 0.00000000 :BAN00041: 41 0.791623 0.876966 0.00000000 :BAN00042: 42 0.812493 0.878140 0.00000000 :BAN00043: 43 0.856725 0.884142 0.00000000 Energy to separate low and high energystates: 0.16489 :NLDA : NUMBER OF ELECTRONS = 72.000 :FLDA : F E R M I - ENERGY = 1.08367 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 72.000 :FER : F E R M I - ENERGY = 0.65473 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.867907 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3518 6.3768 6.1088 0.0247 2.0967 4.2801 0.0000 1.2483 1.2977 1.0873 2.4754 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0972 -0.1871 6.0593 -3.2712 0.0905 -0.1326 0.0051 -0.1675 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2546 0.4009 0.3175 0.4107 6.0184 0.5063 0.0196 0.4429 :VZZ001: EFG INSIDE SPHERE 1 = 1.742430 UP TO R = 2.28000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.906952 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1079 1.6882 0.0983 0.0102 0.5637 1.1246 0.0000 0.0165 0.0235 0.0224 0.0358 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0273 -0.1473 0.0178 -0.3344 0.0014 -1.4303 0.0004 -1.9304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0806 0.4132 1.6704 0.4122 0.0969 0.5001 0.0098 0.5066 :VZZ002: EFG INSIDE SPHERE 2 = -0.373605 UP TO R = 2.02000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.418939 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8608 4.4930 0.0472 0.0133 1.4799 3.0131 0.0000 0.0043 0.0137 0.0060 0.0232 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8551 -0.6649 0.1815 -0.5472 0.0310 -0.6227 0.0092 -0.6563 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0057 0.3950 4.3115 0.3253 0.0161 0.3699 0.0041 0.3574 :VZZ003: EFG INSIDE SPHERE 3 = 1.300641 UP TO R = 2.08000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.446327 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8919 5.0039 0.3809 0.1628 1.6675 3.3364 0.0000 0.0455 0.0479 0.0938 0.1937 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8435 -1.6651 4.7157 -0.4828 0.0204 -0.5301 0.0062 -0.5545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0484 0.3562 0.2883 0.3484 0.3605 0.3465 0.1565 0.3753 :VZZ004: EFG INSIDE SPHERE 4 = 1.137733 UP TO R = 2.34000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 71.999993 :SUM : SUM OF EIGENVALUES = -40.384249547 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1698806762 = 26.1130029571 sum_i Sigma_oo(i)*n(i)/2= 81.5374205252 *n/2= 81.5655038762 :EORB -0.646144749208 ------- LaFePO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.212649857 Ry :2S 001: 2S -59.140275706 Ry :2PP001: 2P* -50.842215276 Ry :2P 001: 2P -49.924814636 Ry :3S 001: 3S -5.805737781 Ry 2.ATOM P 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.396 0.000 0.000 -400.396 :1S 002: 1S -152.080219038 Ry :2S 002: 2S -11.709471910 Ry :2PP002: 2P* -8.114838348 Ry :2P 002: 2P -8.047523354 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.507699752 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 795.460 0.000 0.000 -795.460 :1S 004: 1S -2844.631775364 Ry :2S 004: 2S -451.615971407 Ry :2PP004: 2P* -425.830272115 Ry :2P 004: 2P -395.464921943 Ry :3S 004: 3S -95.620891696 Ry :3PP004: 3P* -84.754928189 Ry :3P 004: 3P -78.836447860 Ry :3DD004: 3D* -59.814596709 Ry :3D 004: 3D -58.548439658 Ry :4S 004: 4S -18.327058472 Ry :4PP004: 4P* -14.330270841 Ry :4P 004: 4P -13.072535165 Ry :4DD004: 4D* -6.524197956 Ry :4D 004: 4D -6.306095751 Ry ------- LaFePO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.203020 0.000000 14883.121422 14889.324441 :RTO002: 2 12.229319 0.000000 2355.948857 2368.178175 :RTO003: 3 15.205197 0.000000 304.046971 319.252168 :RTO004: 4 321.398054 0.000000 350518.747439 350840.145493 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.7197131 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663813 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060216 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189391 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435230 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.98944 1.00005 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.7300542 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663894 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060592 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189260 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435983 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001511 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000515 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000454 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000675 :DIS : CHARGE DISTANCE ( 0.0001511 for atom 1 spin 1) 0.0000789 :BIG check (qbig,qrms,qtot) 0.504D-04 0.634D-04 0.789D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 28.73590 DISTAN 0.0001183 :CHARG: CLM CHARGE TOTAL 6.14372 DISTAN 0.0000611 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 491 :INFO : Reduction 0.5106 Expected 0.2084 Next 0.9896 All 0.1823 :INFO : Bounds 0.113D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.425 RED 0.511 PRED 0.208 NEXT 0.990 :INFO : DMIXM and Projections 0.101D+00 0.990D+00 :DIRP : |BROYD|= 0.164D-03 |PRATT|= 0.199D-03 ANGLE= 27.9 DEGREES :DIRB : |BROYD|= 0.376D-03 |PRATT|= 0.326D-03 ANGLE= 28.2 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.7300798 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.8663868 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.9060546 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4189276 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4435911 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -40752.552726 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 49.662 0.000 0.000 49.662 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 128.010 0.000 0.000 128.010 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 49.662 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 128.010 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 49.662000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 128.010000000 partial forces